Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_PW6B95D3_opt_chlorobenzene.com Output=isavuconazole_2113413_PW6B95D3_opt_chlorobenzene.log Initial command: /opt/g16/l1.exe "/tmp/Gau-88313.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= 88315. 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=chlorobenzene) ---------------------------------------------------------------------- 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=14,74=-76,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=14/2; 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=14,74=-76,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=14/2; 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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 1 forward-backward iterations Error on total polarization charges = 0.00855 SCF Done: E(RPW6B95D3) = -1756.79901673 A.U. after 19 cycles NFock= 19 Conv=0.84D-08 -V/T= 2.0075 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.33041 -24.90032 -24.90028 -19.36193 -14.57384 Alpha occ. eigenvalues -- -14.51411 -14.50761 -14.49120 -14.47459 -10.42188 Alpha occ. eigenvalues -- -10.40915 -10.39916 -10.39246 -10.38620 -10.38206 Alpha occ. eigenvalues -- -10.37666 -10.37240 -10.37217 -10.36688 -10.36093 Alpha occ. eigenvalues -- -10.35519 -10.35362 -10.35055 -10.34409 -10.34289 Alpha occ. eigenvalues -- -10.33990 -10.33457 -10.32626 -10.31987 -10.29935 Alpha occ. eigenvalues -- -8.11668 -6.05326 -6.04977 -6.04763 -1.26279 Alpha occ. eigenvalues -- -1.25731 -1.11956 -1.10533 -1.02922 -0.94698 Alpha occ. eigenvalues -- -0.94218 -0.91645 -0.90176 -0.87885 -0.86285 Alpha occ. eigenvalues -- -0.85974 -0.83406 -0.80099 -0.79960 -0.77566 Alpha occ. eigenvalues -- -0.76896 -0.74517 -0.69531 -0.68404 -0.65822 Alpha occ. eigenvalues -- -0.65684 -0.64182 -0.63566 -0.62514 -0.61615 Alpha occ. eigenvalues -- -0.59979 -0.59021 -0.57507 -0.56609 -0.55931 Alpha occ. eigenvalues -- -0.54864 -0.54038 -0.52657 -0.52085 -0.51447 Alpha occ. eigenvalues -- -0.49854 -0.49272 -0.48900 -0.48315 -0.47888 Alpha occ. eigenvalues -- -0.47231 -0.46472 -0.46183 -0.45709 -0.45455 Alpha occ. eigenvalues -- -0.44666 -0.44482 -0.43679 -0.43351 -0.43064 Alpha occ. eigenvalues -- -0.42649 -0.40826 -0.40489 -0.39666 -0.39032 Alpha occ. eigenvalues -- -0.38812 -0.38419 -0.38052 -0.36986 -0.35776 Alpha occ. eigenvalues -- -0.35221 -0.34267 -0.33609 -0.32992 -0.32421 Alpha occ. eigenvalues -- -0.30987 -0.30199 -0.29434 -0.28499 -0.27615 Alpha occ. eigenvalues -- -0.26979 -0.25127 -0.19529 Alpha virt. eigenvalues -- -0.15191 -0.06850 -0.02037 -0.01121 0.00577 Alpha virt. eigenvalues -- 0.01255 0.01537 0.01782 0.03879 0.04366 Alpha virt. eigenvalues -- 0.06158 0.07043 0.08893 0.10804 0.10981 Alpha virt. eigenvalues -- 0.11397 0.12352 0.13144 0.14416 0.14653 Alpha virt. eigenvalues -- 0.15449 0.15790 0.16219 0.17233 0.17541 Alpha virt. eigenvalues -- 0.18160 0.18202 0.18398 0.19180 0.19795 Alpha virt. eigenvalues -- 0.20396 0.21194 0.21351 0.22651 0.23035 Alpha virt. eigenvalues -- 0.23942 0.24772 0.25519 0.26277 0.27682 Alpha virt. eigenvalues -- 0.28142 0.29377 0.30162 0.30673 0.31178 Alpha virt. eigenvalues -- 0.32839 0.33232 0.34645 0.35321 0.36017 Alpha virt. eigenvalues -- 0.36843 0.37805 0.39433 0.40701 0.41325 Alpha virt. eigenvalues -- 0.42165 0.43980 0.45156 0.45690 0.46947 Alpha virt. eigenvalues -- 0.47994 0.48858 0.49868 0.49933 0.50467 Alpha virt. eigenvalues -- 0.50684 0.51849 0.52670 0.53217 0.53512 Alpha virt. eigenvalues -- 0.54016 0.54786 0.55089 0.55513 0.55986 Alpha virt. eigenvalues -- 0.56305 0.56770 0.57300 0.57911 0.58234 Alpha virt. eigenvalues -- 0.58934 0.59587 0.59986 0.60273 0.60600 Alpha virt. eigenvalues -- 0.61398 0.61654 0.62658 0.62833 0.63188 Alpha virt. eigenvalues -- 0.64294 0.64671 0.65401 0.66457 0.66646 Alpha virt. eigenvalues -- 0.66838 0.67454 0.67480 0.68105 0.68967 Alpha virt. eigenvalues -- 0.70885 0.70923 0.71732 0.71809 0.73010 Alpha virt. eigenvalues -- 0.73089 0.73342 0.74125 0.75327 0.76343 Alpha virt. eigenvalues -- 0.76865 0.77229 0.77651 0.78103 0.78968 Alpha virt. eigenvalues -- 0.79139 0.79529 0.80173 0.80268 0.81063 Alpha virt. eigenvalues -- 0.82500 0.82788 0.83421 0.83607 0.84408 Alpha virt. eigenvalues -- 0.84690 0.85005 0.86185 0.86489 0.87077 Alpha virt. eigenvalues -- 0.87385 0.88082 0.88752 0.88976 0.89367 Alpha virt. eigenvalues -- 0.90258 0.90516 0.91017 0.91821 0.92994 Alpha virt. eigenvalues -- 0.93474 0.94249 0.94784 0.95526 0.96682 Alpha virt. eigenvalues -- 0.97811 0.99200 0.99486 1.00587 1.01589 Alpha virt. eigenvalues -- 1.02035 1.03356 1.04747 1.05395 1.06488 Alpha virt. eigenvalues -- 1.08007 1.10154 1.10836 1.12047 1.13267 Alpha virt. eigenvalues -- 1.13614 1.15805 1.16674 1.17331 1.18298 Alpha virt. eigenvalues -- 1.19794 1.21516 1.21966 1.22606 1.23072 Alpha virt. eigenvalues -- 1.23979 1.24678 1.25242 1.25673 1.27258 Alpha virt. eigenvalues -- 1.28215 1.29369 1.30222 1.30755 1.31671 Alpha virt. eigenvalues -- 1.32114 1.33971 1.35039 1.36014 1.36057 Alpha virt. eigenvalues -- 1.36526 1.37039 1.37417 1.37958 1.38528 Alpha virt. eigenvalues -- 1.39376 1.40680 1.41524 1.42725 1.43566 Alpha virt. eigenvalues -- 1.44264 1.44719 1.46447 1.47397 1.47508 Alpha virt. eigenvalues -- 1.47983 1.49120 1.50080 1.50384 1.50864 Alpha virt. eigenvalues -- 1.51943 1.53401 1.53533 1.54317 1.56915 Alpha virt. eigenvalues -- 1.58120 1.59468 1.61702 1.62547 1.63853 Alpha virt. eigenvalues -- 1.66902 1.67200 1.68913 1.70350 1.72073 Alpha virt. eigenvalues -- 1.72762 1.74748 1.76068 1.76251 1.77034 Alpha virt. eigenvalues -- 1.77348 1.78424 1.79205 1.79761 1.80801 Alpha virt. eigenvalues -- 1.82242 1.82534 1.83572 1.84233 1.84683 Alpha virt. eigenvalues -- 1.85615 1.87284 1.88391 1.88739 1.88877 Alpha virt. eigenvalues -- 1.89493 1.91043 1.91403 1.92058 1.92094 Alpha virt. eigenvalues -- 1.92950 1.93138 1.94721 1.95741 1.95926 Alpha virt. eigenvalues -- 1.96020 1.96767 1.97198 1.98497 1.99700 Alpha virt. eigenvalues -- 2.00146 2.01144 2.01921 2.02750 2.03171 Alpha virt. eigenvalues -- 2.04357 2.05404 2.06032 2.06324 2.07064 Alpha virt. eigenvalues -- 2.08266 2.09174 2.10412 2.10738 2.11113 Alpha virt. eigenvalues -- 2.12781 2.14075 2.15495 2.16717 2.16990 Alpha virt. eigenvalues -- 2.19199 2.20110 2.21538 2.23194 2.24097 Alpha virt. eigenvalues -- 2.24355 2.25112 2.26132 2.27246 2.27649 Alpha virt. eigenvalues -- 2.28008 2.29864 2.30476 2.30753 2.31654 Alpha virt. eigenvalues -- 2.32429 2.32578 2.34863 2.35999 2.36467 Alpha virt. eigenvalues -- 2.37952 2.38214 2.38987 2.39539 2.39892 Alpha virt. eigenvalues -- 2.41249 2.42875 2.43564 2.44258 2.44971 Alpha virt. eigenvalues -- 2.46831 2.47145 2.47973 2.48758 2.49533 Alpha virt. eigenvalues -- 2.50094 2.51073 2.51715 2.52924 2.53471 Alpha virt. eigenvalues -- 2.54935 2.55366 2.56737 2.58426 2.59200 Alpha virt. eigenvalues -- 2.59918 2.60655 2.61189 2.62647 2.63245 Alpha virt. eigenvalues -- 2.63455 2.63973 2.64382 2.65565 2.66043 Alpha virt. eigenvalues -- 2.67118 2.67917 2.69669 2.69857 2.70989 Alpha virt. eigenvalues -- 2.71775 2.74095 2.76378 2.76667 2.78313 Alpha virt. eigenvalues -- 2.80047 2.81849 2.82286 2.82802 2.83146 Alpha virt. eigenvalues -- 2.84448 2.87278 2.88912 2.90138 2.93281 Alpha virt. eigenvalues -- 2.94739 2.95512 2.97017 2.98184 3.04001 Alpha virt. eigenvalues -- 3.04910 3.06102 3.07342 3.09347 3.12305 Alpha virt. eigenvalues -- 3.14508 3.16019 3.17840 3.18267 3.21061 Alpha virt. eigenvalues -- 3.24759 3.25873 3.29916 3.32421 3.35186 Alpha virt. eigenvalues -- 3.38261 3.40379 3.41187 3.43428 3.44104 Alpha virt. eigenvalues -- 3.48179 3.50465 3.50984 3.56377 3.66616 Alpha virt. eigenvalues -- 3.81454 3.82423 3.92810 4.02971 4.04259 Alpha virt. eigenvalues -- 4.04759 4.09305 4.10563 4.11680 4.13242 Alpha virt. eigenvalues -- 4.14584 4.16425 4.17707 4.21220 4.24301 Alpha virt. eigenvalues -- 4.27688 4.32174 4.33022 4.38091 4.40268 Alpha virt. eigenvalues -- 4.40756 4.41620 4.45821 4.51418 4.60959 Alpha virt. eigenvalues -- 4.63930 4.69896 4.77308 4.88904 5.26059 Alpha virt. eigenvalues -- 5.58873 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.252665 -0.000000 -0.000003 0.021197 0.000026 0.000000 2 F -0.000000 9.103834 0.000000 0.000000 -0.000000 0.000000 3 F -0.000003 0.000000 9.138197 0.000011 0.000001 -0.000000 4 O 0.021197 0.000000 0.000011 8.212161 0.285034 -0.000058 5 H 0.000026 -0.000000 0.000001 0.285034 0.391391 0.000006 6 N 0.000000 0.000000 -0.000000 -0.000058 0.000006 6.752199 7 N -0.000000 0.000000 0.000004 0.000152 0.000005 -0.066596 8 N -0.000021 0.000000 -0.000607 -0.003414 -0.000161 -0.075496 9 N -0.077900 -0.000000 -0.000006 0.000258 0.000009 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000003 0.000027 0.000001 0.000002 0.452602 12 C 0.000003 -0.000000 -0.000017 0.003512 -0.000421 0.509407 13 C -0.000181 0.000000 -0.002111 -0.066911 0.008586 0.006046 14 C -0.002412 -0.000019 -0.001715 0.193274 -0.024674 -0.000083 15 C 0.000885 0.004364 -0.065265 -0.035995 -0.005368 -0.000263 16 C -0.000028 -0.041539 0.002077 -0.004711 0.004098 -0.000571 17 C -0.000011 0.275168 0.000086 0.000983 -0.000025 -0.000085 18 C 0.000001 -0.043549 0.001790 -0.000007 -0.000037 0.000001 19 C -0.000003 0.004396 -0.039371 -0.000100 0.000012 0.000005 20 C -0.000072 0.000068 0.248634 0.002734 0.000454 0.000033 21 C -0.074710 0.000000 -0.002476 -0.055579 -0.004321 -0.000002 22 C 0.273345 0.000000 0.000809 -0.008009 0.001703 0.000000 23 C 0.306256 0.000000 0.000000 0.000605 -0.000191 0.000000 24 C -0.068700 0.000000 -0.000000 0.000027 -0.000004 0.000000 25 C 0.002433 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000144 -0.000000 0.000000 0.000000 0.000000 0.000000 27 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 C -0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000014 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000153 -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 -0.042458 33 H 0.000024 0.000000 0.000000 0.004825 -0.000187 -0.030694 34 H -0.000076 -0.000945 -0.000014 0.007892 0.000542 0.000068 35 H -0.000000 -0.000004 -0.000008 -0.000000 -0.000000 0.000000 36 H 0.004580 -0.000000 0.017372 0.002841 -0.000046 -0.000000 37 H -0.027137 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000016 -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 0.000106 -0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000019 -0.000000 0.011678 0.003008 -0.000218 -0.000199 43 H 0.000874 -0.000000 0.000159 -0.001722 -0.000301 0.000082 7 8 9 10 11 12 1 S -0.000000 -0.000021 -0.077900 -0.000000 -0.000000 0.000003 2 F 0.000000 0.000000 -0.000000 0.000000 -0.000003 -0.000000 3 F 0.000004 -0.000607 -0.000006 0.000000 0.000027 -0.000017 4 O 0.000152 -0.003414 0.000258 0.000000 0.000001 0.003512 5 H 0.000005 -0.000161 0.000009 0.000000 0.000002 -0.000421 6 N -0.066596 -0.075496 -0.000000 0.000000 0.452602 0.509407 7 N 6.789003 0.277923 -0.000000 0.000000 0.472407 -0.103079 8 N 0.277923 6.744439 0.000000 0.000000 -0.113552 0.375074 9 N -0.000000 0.000000 6.933609 -0.000000 0.000000 0.000000 10 N 0.000000 0.000000 -0.000000 6.702348 0.000000 0.000000 11 C 0.472407 -0.113552 0.000000 0.000000 4.680613 -0.119274 12 C -0.103079 0.375074 0.000000 0.000000 -0.119274 4.675034 13 C -0.051726 0.246798 -0.000023 0.000000 0.009157 -0.043046 14 C -0.002912 -0.044458 0.002863 -0.000000 -0.000069 -0.001185 15 C -0.000092 -0.011507 -0.000082 -0.000000 0.000577 -0.000211 16 C -0.001255 0.004093 0.000000 0.000000 0.000691 0.003592 17 C 0.000196 -0.000219 -0.000000 0.000000 0.000492 0.000008 18 C -0.000191 0.000061 0.000000 0.000000 0.000011 0.000006 19 C 0.000157 -0.000304 -0.000001 0.000000 0.000002 -0.000040 20 C 0.004538 -0.002744 -0.000024 0.000000 0.000017 -0.000009 21 C -0.000141 0.004927 -0.046868 0.000000 -0.000010 0.000377 22 C -0.000001 -0.000023 0.383617 0.000000 -0.000000 -0.000003 23 C -0.000000 -0.000000 -0.113409 -0.000000 -0.000000 -0.000000 24 C -0.000000 -0.000000 0.459150 -0.000000 -0.000000 -0.000000 25 C -0.000000 0.000000 -0.063727 0.000015 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.005292 -0.000096 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000125 -0.000051 -0.000000 0.000000 28 C -0.000000 -0.000000 -0.000006 -0.099083 0.000000 0.000000 29 C -0.000000 0.000000 0.000681 0.000038 0.000000 -0.000000 30 C -0.000000 0.000000 -0.011074 -0.000095 0.000000 0.000000 31 C 0.000000 0.000000 -0.000000 0.899641 0.000000 0.000000 32 H -0.049101 0.005714 -0.000000 0.000000 0.403430 0.006025 33 H 0.003375 -0.043704 -0.000000 0.000000 0.005429 0.391006 34 H -0.000070 0.000041 0.000000 0.000000 -0.000039 0.001301 35 H -0.000001 -0.000000 -0.000000 0.000000 0.000001 -0.000000 36 H -0.000014 0.000068 0.000562 -0.000000 -0.000000 -0.000005 37 H 0.000000 -0.000000 0.004237 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000019 -0.000001 0.000000 0.000000 39 H 0.000000 -0.000000 0.000001 0.000559 0.000000 -0.000000 40 H 0.000000 -0.000000 -0.000003 0.000529 -0.000000 0.000000 41 H -0.000000 0.000000 0.016699 -0.000000 0.000000 0.000000 42 H 0.004357 -0.029341 0.000001 0.000000 -0.000008 0.004172 43 H 0.002773 -0.035605 -0.000017 0.000000 -0.000250 -0.000596 13 14 15 16 17 18 1 S -0.000181 -0.002412 0.000885 -0.000028 -0.000011 0.000001 2 F 0.000000 -0.000019 0.004364 -0.041539 0.275168 -0.043549 3 F -0.002111 -0.001715 -0.065265 0.002077 0.000086 0.001790 4 O -0.066911 0.193274 -0.035995 -0.004711 0.000983 -0.000007 5 H 0.008586 -0.024674 -0.005368 0.004098 -0.000025 -0.000037 6 N 0.006046 -0.000083 -0.000263 -0.000571 -0.000085 0.000001 7 N -0.051726 -0.002912 -0.000092 -0.001255 0.000196 -0.000191 8 N 0.246798 -0.044458 -0.011507 0.004093 -0.000219 0.000061 9 N -0.000023 0.002863 -0.000082 0.000000 -0.000000 0.000000 10 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 11 C 0.009157 -0.000069 0.000577 0.000691 0.000492 0.000011 12 C -0.043046 -0.001185 -0.000211 0.003592 0.000008 0.000006 13 C 4.987784 0.347862 -0.082514 -0.008295 -0.000004 -0.000075 14 C 0.347862 4.995075 0.222369 -0.044060 0.004647 -0.000359 15 C -0.082514 0.222369 5.306260 0.427583 -0.016634 -0.017960 16 C -0.008295 -0.044060 0.427583 5.196754 0.485085 -0.083794 17 C -0.000004 0.004647 -0.016634 0.485085 4.517385 0.498506 18 C -0.000075 -0.000359 -0.017960 -0.083794 0.498506 5.047696 19 C 0.001101 0.009312 -0.066275 -0.066874 -0.017352 0.475563 20 C 0.002208 -0.044094 0.472865 -0.039816 -0.026981 -0.054867 21 C -0.073433 0.370903 -0.070631 0.001327 0.000075 -0.000169 22 C -0.000841 -0.024530 0.001325 0.000138 -0.000006 -0.000002 23 C -0.000001 0.000055 0.000008 -0.000001 -0.000000 -0.000000 24 C 0.000004 -0.000163 0.000003 0.000000 0.000000 -0.000000 25 C 0.000000 0.000002 -0.000000 -0.000000 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 28 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 29 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 30 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 31 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 32 H -0.000146 0.000001 0.000002 0.000010 0.000009 0.000007 33 H 0.001950 -0.000433 0.000143 0.000085 0.000000 0.000000 34 H -0.000788 -0.009795 -0.046396 0.356397 -0.014858 0.006562 35 H 0.000001 0.000012 0.000527 0.005680 -0.043156 0.363366 36 H -0.001804 -0.024823 -0.009656 -0.000251 0.000011 -0.000016 37 H -0.000000 -0.000002 -0.000000 -0.000000 0.000000 -0.000000 38 H 0.000000 -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 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.372462 -0.028927 -0.006680 0.000008 0.000013 -0.000009 43 H 0.382767 -0.039091 0.006225 0.000047 -0.000001 0.000000 19 20 21 22 23 24 1 S -0.000003 -0.000072 -0.074710 0.273345 0.306256 -0.068700 2 F 0.004396 0.000068 0.000000 0.000000 0.000000 0.000000 3 F -0.039371 0.248634 -0.002476 0.000809 0.000000 -0.000000 4 O -0.000100 0.002734 -0.055579 -0.008009 0.000605 0.000027 5 H 0.000012 0.000454 -0.004321 0.001703 -0.000191 -0.000004 6 N 0.000005 0.000033 -0.000002 0.000000 0.000000 0.000000 7 N 0.000157 0.004538 -0.000141 -0.000001 -0.000000 -0.000000 8 N -0.000304 -0.002744 0.004927 -0.000023 -0.000000 -0.000000 9 N -0.000001 -0.000024 -0.046868 0.383617 -0.113409 0.459150 10 N 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000002 0.000017 -0.000010 -0.000000 -0.000000 -0.000000 12 C -0.000040 -0.000009 0.000377 -0.000003 -0.000000 -0.000000 13 C 0.001101 0.002208 -0.073433 -0.000841 -0.000001 0.000004 14 C 0.009312 -0.044094 0.370903 -0.024530 0.000055 -0.000163 15 C -0.066275 0.472865 -0.070631 0.001325 0.000008 0.000003 16 C -0.066874 -0.039816 0.001327 0.000138 -0.000001 0.000000 17 C -0.017352 -0.026981 0.000075 -0.000006 -0.000000 0.000000 18 C 0.475563 -0.054867 -0.000169 -0.000002 -0.000000 -0.000000 19 C 5.323301 0.566590 0.001663 -0.000018 0.000000 0.000000 20 C 0.566590 4.553971 -0.002357 0.000245 -0.000000 0.000001 21 C 0.001663 -0.002357 5.199785 0.451491 0.005328 0.004475 22 C -0.000018 0.000245 0.451491 4.995542 -0.055271 -0.061290 23 C 0.000000 -0.000000 0.005328 -0.055271 5.434866 0.463287 24 C 0.000000 0.000001 0.004475 -0.061290 0.463287 4.692416 25 C 0.000000 0.000000 -0.000225 0.012284 -0.070148 0.330302 26 C -0.000000 0.000000 0.000004 -0.000070 -0.018082 -0.045181 27 C -0.000000 -0.000000 -0.000000 0.000002 0.000120 0.006527 28 C 0.000000 0.000000 0.000000 0.000001 -0.000000 0.000815 29 C -0.000000 -0.000000 -0.000000 -0.000017 -0.000232 0.007001 30 C -0.000000 -0.000000 -0.000022 -0.000078 0.012010 -0.039265 31 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000002 32 H 0.000001 0.000001 -0.000000 -0.000000 -0.000000 0.000000 33 H -0.000000 -0.000010 0.000043 0.000000 0.000000 0.000000 34 H 0.000058 0.003677 0.000635 -0.000017 -0.000000 -0.000000 35 H -0.032041 0.003006 0.000003 -0.000000 0.000000 0.000000 36 H 0.000213 0.000816 0.347942 -0.025462 0.000047 0.000467 37 H 0.000000 0.000000 -0.000087 0.002328 0.359254 -0.005706 38 H -0.000000 0.000000 0.000000 -0.000003 0.004679 -0.011831 39 H 0.000000 -0.000000 0.000000 -0.000000 0.000006 -0.000184 40 H -0.000000 0.000000 -0.000000 0.000000 0.000001 -0.000181 41 H -0.000000 -0.000000 -0.000047 -0.000309 0.000619 -0.012740 42 H 0.000130 0.001942 -0.000544 0.000124 0.000000 0.000000 43 H -0.000002 -0.000016 -0.001938 0.000933 -0.000000 -0.000001 25 26 27 28 29 30 1 S 0.002433 0.000144 -0.000000 -0.000001 0.000014 0.000153 2 F 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 5 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 6 N 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 7 N -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 8 N 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 9 N -0.063727 0.005292 -0.000125 -0.000006 0.000681 -0.011074 10 N 0.000015 -0.000096 -0.000051 -0.099083 0.000038 -0.000095 11 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 12 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 13 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 14 C 0.000002 -0.000000 0.000000 0.000000 0.000000 -0.000000 15 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 16 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 18 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 19 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 21 C -0.000225 0.000004 -0.000000 0.000000 -0.000000 -0.000022 22 C 0.012284 -0.000070 0.000002 0.000001 -0.000017 -0.000078 23 C -0.070148 -0.018082 0.000120 -0.000000 -0.000232 0.012010 24 C 0.330302 -0.045181 0.006527 0.000815 0.007001 -0.039265 25 C 4.845849 0.539060 -0.025579 -0.023014 -0.028579 0.495555 26 C 0.539060 4.931257 0.512834 -0.037897 -0.048270 -0.066933 27 C -0.025579 0.512834 4.824473 0.537596 -0.030659 -0.046809 28 C -0.023014 -0.037897 0.537596 4.902747 0.531764 -0.035045 29 C -0.028579 -0.048270 -0.030659 0.531764 4.849309 0.493089 30 C 0.495555 -0.066933 -0.046809 -0.035045 0.493089 4.954302 31 C 0.001307 0.005295 -0.039724 0.241740 -0.039886 0.004858 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 34 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000014 0.000000 -0.000000 0.000000 0.000000 -0.000007 37 H -0.005952 0.002608 0.000101 0.000001 0.000002 -0.000205 38 H -0.036663 0.371155 -0.030488 0.003613 0.000535 0.004741 39 H 0.002952 -0.028239 0.377973 -0.039563 0.004180 0.000584 40 H 0.003131 0.000530 0.004256 -0.040639 0.378796 -0.028423 41 H -0.040329 0.004779 0.000460 0.003717 -0.033296 0.376021 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 0.000024 -0.000076 -0.000000 0.004580 2 F 0.000000 -0.000000 0.000000 -0.000945 -0.000004 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000014 -0.000008 0.017372 4 O 0.000000 0.000000 0.004825 0.007892 -0.000000 0.002841 5 H 0.000000 0.000000 -0.000187 0.000542 -0.000000 -0.000046 6 N 0.000000 -0.042458 -0.030694 0.000068 0.000000 -0.000000 7 N 0.000000 -0.049101 0.003375 -0.000070 -0.000001 -0.000014 8 N 0.000000 0.005714 -0.043704 0.000041 -0.000000 0.000068 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000562 10 N 0.899641 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.403430 0.005429 -0.000039 0.000001 -0.000000 12 C 0.000000 0.006025 0.391006 0.001301 -0.000000 -0.000005 13 C 0.000000 -0.000146 0.001950 -0.000788 0.000001 -0.001804 14 C 0.000000 0.000001 -0.000433 -0.009795 0.000012 -0.024823 15 C -0.000000 0.000002 0.000143 -0.046396 0.000527 -0.009656 16 C -0.000000 0.000010 0.000085 0.356397 0.005680 -0.000251 17 C -0.000000 0.000009 0.000000 -0.014858 -0.043156 0.000011 18 C -0.000000 0.000007 0.000000 0.006562 0.363366 -0.000016 19 C 0.000000 0.000001 -0.000000 0.000058 -0.032041 0.000213 20 C 0.000000 0.000001 -0.000010 0.003677 0.003006 0.000816 21 C 0.000000 -0.000000 0.000043 0.000635 0.000003 0.347942 22 C 0.000000 -0.000000 0.000000 -0.000017 -0.000000 -0.025462 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000047 24 C 0.000002 0.000000 0.000000 -0.000000 0.000000 0.000467 25 C 0.001307 0.000000 -0.000000 -0.000000 0.000000 -0.000014 26 C 0.005295 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.039724 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.241740 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.039886 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004858 -0.000000 -0.000000 0.000000 -0.000000 -0.000007 31 C 4.679194 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.534473 -0.000127 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000127 0.502245 0.000140 0.000000 -0.000001 34 H -0.000000 0.000000 0.000140 0.559543 -0.000141 -0.000027 35 H 0.000000 0.000000 0.000000 -0.000141 0.570429 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000027 0.000000 0.496062 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000219 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.006215 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.006401 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000191 -0.000000 -0.000000 0.000000 -0.000000 0.000091 42 H 0.000000 -0.000021 -0.000093 -0.000002 -0.000000 0.000761 43 H -0.000000 0.000006 0.001142 -0.000009 -0.000000 0.000044 37 38 39 40 41 42 1 S -0.027137 0.000016 -0.000000 -0.000000 0.000106 -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 0.011678 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.003008 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000218 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000199 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004357 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.029341 9 N 0.004237 0.000019 0.000001 -0.000003 0.016699 0.000001 10 N 0.000000 -0.000001 0.000559 0.000529 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000008 12 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.004172 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.372462 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.028927 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.006680 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000008 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000013 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000009 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000130 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001942 21 C -0.000087 0.000000 0.000000 -0.000000 -0.000047 -0.000544 22 C 0.002328 -0.000003 -0.000000 0.000000 -0.000309 0.000124 23 C 0.359254 0.004679 0.000006 0.000001 0.000619 0.000000 24 C -0.005706 -0.011831 -0.000184 -0.000181 -0.012740 0.000000 25 C -0.005952 -0.036663 0.002952 0.003131 -0.040329 0.000000 26 C 0.002608 0.371155 -0.028239 0.000530 0.004779 0.000000 27 C 0.000101 -0.030488 0.377973 0.004256 0.000460 -0.000000 28 C 0.000001 0.003613 -0.039563 -0.040639 0.003717 0.000000 29 C 0.000002 0.000535 0.004180 0.378796 -0.033296 -0.000000 30 C -0.000205 0.004741 0.000584 -0.028423 0.376021 -0.000000 31 C 0.000000 -0.000219 -0.006215 -0.006401 -0.000191 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000021 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000093 34 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000002 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000091 0.000761 37 H 0.467837 0.002498 -0.000002 0.000000 -0.000010 0.000000 38 H 0.002498 0.561146 -0.004787 0.000015 -0.000138 0.000000 39 H -0.000002 -0.004787 0.541658 -0.000138 0.000015 0.000000 40 H 0.000000 0.000015 -0.000138 0.542186 -0.004623 0.000000 41 H -0.000010 -0.000138 0.000015 -0.004623 0.539477 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.508135 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.017277 43 1 S 0.000874 2 F -0.000000 3 F 0.000159 4 O -0.001722 5 H -0.000301 6 N 0.000082 7 N 0.002773 8 N -0.035605 9 N -0.000017 10 N 0.000000 11 C -0.000250 12 C -0.000596 13 C 0.382767 14 C -0.039091 15 C 0.006225 16 C 0.000047 17 C -0.000001 18 C 0.000000 19 C -0.000002 20 C -0.000016 21 C -0.001938 22 C 0.000933 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 0.001142 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 -0.017277 43 H 0.526199 Mulliken charges: 1 1 S 0.388553 2 F -0.301769 3 F -0.309252 4 O -0.562009 5 H 0.344086 6 N -0.503944 7 N -0.279708 8 N -0.297982 9 N -0.493733 10 N -0.503804 11 C 0.207747 12 C 0.298369 13 C -0.034825 14 C 0.147425 15 C -0.007606 16 C -0.196469 17 C 0.336669 18 C -0.192533 19 C -0.160123 20 C 0.309191 21 C -0.055419 22 C 0.052063 23 C -0.329806 24 C 0.280769 25 C 0.061339 26 C -0.128191 27 C -0.090907 28 C 0.053254 29 C -0.084470 30 C -0.113359 31 C 0.260599 32 H 0.142175 33 H 0.164841 34 H 0.136321 35 H 0.132327 36 H 0.190247 37 H 0.200234 38 H 0.135714 39 H 0.151200 40 H 0.150963 41 H 0.149698 42 H 0.176549 43 H 0.175578 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.388553 2 F -0.301769 3 F -0.309252 4 O -0.217922 6 N -0.503944 7 N -0.279708 8 N -0.297982 9 N -0.493733 10 N -0.503804 11 C 0.349922 12 C 0.463210 13 C 0.317301 14 C 0.147425 15 C -0.007606 16 C -0.060148 17 C 0.336669 18 C -0.060206 19 C -0.160123 20 C 0.309191 21 C 0.134828 22 C 0.052063 23 C -0.129572 24 C 0.280769 25 C 0.061339 26 C 0.007522 27 C 0.060293 28 C 0.053254 29 C 0.066493 30 C 0.036339 31 C 0.260599 Electronic spatial extent (au): = 101770.1281 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4857 Y= -8.3991 Z= 5.0597 Tot= 9.8174 Quadrupole moment (field-independent basis, Debye-Ang): XX= -179.3505 YY= -299.2850 ZZ= -193.6490 XY= -7.7269 XZ= 36.6143 YZ= -40.9039 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 44.7443 YY= -75.1902 ZZ= 30.4459 XY= -7.7269 XZ= 36.6143 YZ= -40.9039 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1126.0661 YYY= -5432.8773 ZZZ= -5210.0959 XYY= -522.7334 XXY= -1381.1189 XXZ= -1148.9044 XZZ= 46.6249 YZZ= -2353.8797 YYZ= -2035.8178 XYZ= 192.1576 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7417.6176 YYYY= -78254.9327 ZZZZ= -109636.2472 XXXY= -8272.6350 XXXZ= -5366.3446 YYYX= -10171.2601 YYYZ= -37605.2119 ZZZX= -988.6891 ZZZY= -51661.5887 XXYY= -12270.3716 XXZZ= -12449.6679 YYZZ= -35751.3386 XXYZ= -8985.9809 YYXZ= -917.9357 ZZXY= -18.9192 N-N= 2.824317314206D+03 E-N=-9.757292859582D+03 KE= 1.743634949134D+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 -0.001283477 0.001465094 0.003926862 2 9 -0.001567240 -0.002501482 -0.002655320 3 9 0.002690408 0.002467255 0.002369592 4 8 -0.002893444 0.001721276 -0.000019769 5 1 0.002939188 -0.000705168 -0.000266695 6 7 0.000080157 0.001262756 -0.001897528 7 7 0.000276176 -0.001693452 -0.000384721 8 7 -0.000804070 -0.001510034 -0.001708634 9 7 -0.000488011 0.000168694 0.002127561 10 7 -0.000233293 0.000337419 0.000780300 11 6 0.000323473 0.001681344 -0.002858785 12 6 -0.000369124 -0.000152603 0.005022308 13 6 0.001297660 0.000468029 0.003238796 14 6 -0.001575034 -0.004027786 -0.001138359 15 6 0.002109811 0.000777894 0.002189289 16 6 0.000564600 -0.001350115 -0.001349890 17 6 0.000916204 0.003297518 0.003006581 18 6 -0.001197803 -0.005236317 0.000026714 19 6 0.002615112 0.011409517 0.001862049 20 6 -0.005934476 -0.007805835 -0.005463639 21 6 -0.000009119 0.000229251 0.001436978 22 6 0.000474906 -0.002713397 -0.001733401 23 6 0.001670320 -0.003137013 -0.004818313 24 6 0.000066118 0.004712207 -0.000696340 25 6 -0.000294010 0.000329578 0.000655337 26 6 0.000322198 -0.001812377 -0.000347710 27 6 -0.000286816 -0.000741624 0.001441405 28 6 0.000349036 -0.000633878 -0.001099574 29 6 -0.000223217 0.002065872 0.000119736 30 6 0.000041556 0.000429771 -0.000276266 31 6 0.000367637 -0.000429367 -0.001253217 32 1 0.000049549 -0.000035358 0.000131386 33 1 0.000060970 0.000706687 0.000158139 34 1 -0.000339372 0.000335774 0.000856422 35 1 0.000299745 -0.000061019 -0.000387720 36 1 0.000311797 -0.000008300 -0.000059332 37 1 0.000277033 0.000087806 -0.000440304 38 1 -0.000264361 0.000765714 0.000399553 39 1 0.000185677 -0.000014497 -0.000764367 40 1 0.000172143 -0.000453968 -0.000466233 41 1 -0.000271292 0.000141178 0.000788417 42 1 -0.000000898 -0.000596759 0.000203386 43 1 -0.000426419 0.000759714 -0.000654694 ------------------------------------------------------------------- Cartesian Forces: Max 0.011409517 RMS 0.002130599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006808134 RMS 0.001112422 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=-1.03139825D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02759255 RMS(Int)= 0.00020730 Iteration 2 RMS(Cart)= 0.00037131 RMS(Int)= 0.00001512 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35113 -0.00152 0.00000 -0.00540 -0.00539 3.34573 R2 3.20621 -0.00447 0.00000 -0.01242 -0.01243 3.19378 R3 2.53030 0.00389 0.00000 0.00676 0.00676 2.53706 R4 2.56519 0.00433 0.00000 0.00809 0.00809 2.57328 R5 1.82919 -0.00277 0.00000 -0.00514 -0.00514 1.82405 R6 2.66949 -0.00099 0.00000 -0.00227 -0.00227 2.66722 R7 2.56526 0.00019 0.00000 0.00073 0.00073 2.56599 R8 2.48199 0.00361 0.00000 0.00580 0.00580 2.48779 R9 2.55496 0.00095 0.00000 0.00140 0.00140 2.55636 R10 2.48728 0.00029 0.00000 0.00053 0.00053 2.48782 R11 2.54676 -0.00252 0.00000 -0.00478 -0.00478 2.54198 R12 2.71402 0.00138 0.00000 0.00344 0.00344 2.71745 R13 2.51988 0.00117 0.00000 0.00205 0.00206 2.52194 R14 2.53885 -0.00239 0.00000 -0.00415 -0.00415 2.53470 R15 2.18933 0.00088 0.00000 0.00068 0.00068 2.19001 R16 2.03617 -0.00013 0.00000 -0.00035 -0.00035 2.03582 R17 2.03511 -0.00055 0.00000 -0.00151 -0.00151 2.03360 R18 2.91530 0.00029 0.00000 0.00102 0.00102 2.91632 R19 2.04953 -0.00053 0.00000 -0.00149 -0.00149 2.04803 R20 2.05951 -0.00107 0.00000 -0.00307 -0.00307 2.05645 R21 2.95838 0.00027 0.00000 0.00102 0.00102 2.95939 R22 2.77323 -0.00019 0.00000 -0.00052 -0.00052 2.77271 R23 2.63511 -0.00069 0.00000 -0.00173 -0.00175 2.63337 R24 2.62816 0.00049 0.00000 0.00109 0.00109 2.62925 R25 2.61480 -0.00027 0.00000 -0.00085 -0.00086 2.61394 R26 2.04042 -0.00037 0.00000 -0.00102 -0.00102 2.03940 R27 2.63914 0.00032 0.00000 0.00066 0.00066 2.63980 R28 2.58329 0.00443 0.00000 0.00882 0.00884 2.59213 R29 2.04964 0.00000 0.00000 0.00001 0.00001 2.04965 R30 2.56539 0.00170 0.00000 0.00343 0.00345 2.56884 R31 2.61736 -0.00179 0.00000 -0.00371 -0.00371 2.61365 R32 2.04221 -0.00001 0.00000 -0.00003 -0.00003 2.04218 R33 2.62455 0.00327 0.00000 0.00685 0.00685 2.63140 R34 2.03624 -0.00037 0.00000 -0.00100 -0.00100 2.03524 R35 2.77456 0.00001 0.00000 0.00002 0.00002 2.77458 R36 2.63973 0.00044 0.00000 0.00095 0.00095 2.64068 R37 2.64073 0.00074 0.00000 0.00159 0.00159 2.64232 R38 2.61166 -0.00041 0.00000 -0.00083 -0.00083 2.61083 R39 2.04432 -0.00083 0.00000 -0.00233 -0.00233 2.04200 R40 2.64080 0.00047 0.00000 0.00104 0.00104 2.64184 R41 2.04262 -0.00060 0.00000 -0.00168 -0.00168 2.04094 R42 2.64089 0.00044 0.00000 0.00094 0.00094 2.64184 R43 2.69893 -0.00049 0.00000 -0.00119 -0.00119 2.69774 R44 2.61167 -0.00074 0.00000 -0.00154 -0.00154 2.61013 R45 2.04283 -0.00053 0.00000 -0.00148 -0.00148 2.04135 R46 2.04183 -0.00056 0.00000 -0.00156 -0.00156 2.04027 A1 1.55115 -0.00009 0.00000 -0.00088 -0.00089 1.55025 A2 1.88803 0.00221 0.00000 0.01374 0.01374 1.90176 A3 1.78673 0.00084 0.00000 0.00509 0.00509 1.79182 A4 1.78190 0.00179 0.00000 0.00647 0.00648 1.78838 A5 1.91384 -0.00011 0.00000 -0.00106 -0.00107 1.91277 A6 2.09835 0.00150 0.00000 0.00689 0.00688 2.10522 A7 2.26004 -0.00137 0.00000 -0.00464 -0.00465 2.25539 A8 1.96070 -0.00121 0.00000 -0.00441 -0.00441 1.95629 A9 2.01521 -0.00205 0.00000 -0.00828 -0.00827 2.00694 A10 2.14782 0.00106 0.00000 0.00435 0.00435 2.15217 A11 2.12013 0.00099 0.00000 0.00393 0.00392 2.12405 A12 1.92689 -0.00047 0.00000 -0.00220 -0.00220 1.92469 A13 2.21646 0.00072 0.00000 0.00407 0.00407 2.22054 A14 2.13983 -0.00024 0.00000 -0.00188 -0.00188 2.13795 A15 1.93791 -0.00092 0.00000 -0.00404 -0.00405 1.93386 A16 1.87603 0.00049 0.00000 0.00489 0.00490 1.88093 A17 1.92015 0.00009 0.00000 -0.00234 -0.00235 1.91780 A18 1.92462 0.00036 0.00000 0.00366 0.00366 1.92828 A19 1.88464 0.00024 0.00000 -0.00072 -0.00073 1.88391 A20 1.92083 -0.00026 0.00000 -0.00149 -0.00149 1.91934 A21 1.83067 -0.00023 0.00000 -0.00035 -0.00034 1.83033 A22 1.93708 0.00012 0.00000 0.00588 0.00587 1.94295 A23 1.95521 0.00094 0.00000 0.00803 0.00802 1.96323 A24 1.91177 0.00065 0.00000 0.00123 0.00119 1.91296 A25 1.98109 -0.00118 0.00000 -0.01132 -0.01132 1.96976 A26 1.84961 -0.00028 0.00000 -0.00315 -0.00319 1.84642 A27 2.09182 -0.00060 0.00000 -0.00186 -0.00186 2.08996 A28 2.10766 0.00127 0.00000 0.00558 0.00558 2.11323 A29 2.07889 -0.00066 0.00000 -0.00321 -0.00322 2.07566 A30 2.08133 -0.00078 0.00000 -0.00486 -0.00491 2.07642 A31 2.13137 -0.00005 0.00000 0.00018 0.00015 2.13152 A32 2.06693 0.00086 0.00000 0.00590 0.00587 2.07281 A33 2.07087 -0.00119 0.00000 -0.00389 -0.00394 2.06693 A34 2.09061 0.00017 0.00000 0.00150 0.00145 2.09206 A35 2.11931 0.00105 0.00000 0.00352 0.00348 2.12280 A36 2.04185 0.00245 0.00000 0.01146 0.01145 2.05330 A37 2.07977 -0.00130 0.00000 -0.00562 -0.00569 2.07407 A38 2.15849 -0.00111 0.00000 -0.00445 -0.00453 2.15396 A39 2.15075 -0.00681 0.00000 -0.02609 -0.02602 2.12473 A40 2.06841 -0.00190 0.00000 -0.00762 -0.00764 2.06076 A41 2.12580 -0.00286 0.00000 -0.01147 -0.01149 2.11431 A42 2.08713 0.00478 0.00000 0.01946 0.01948 2.10661 A43 2.22952 0.00039 0.00000 0.00183 0.00182 2.23134 A44 2.04639 -0.00034 0.00000 -0.00173 -0.00175 2.04465 A45 2.00697 -0.00004 0.00000 0.00015 0.00013 2.00710 A46 1.96540 0.00104 0.00000 0.00411 0.00409 1.96950 A47 2.19037 0.00023 0.00000 0.00081 0.00080 2.19117 A48 2.12636 -0.00128 0.00000 -0.00525 -0.00526 2.12110 A49 1.94626 0.00067 0.00000 0.00275 0.00274 1.94899 A50 2.10417 -0.00069 0.00000 -0.00364 -0.00363 2.10053 A51 2.23272 0.00003 0.00000 0.00084 0.00084 2.23356 A52 2.00119 -0.00041 0.00000 -0.00150 -0.00151 1.99968 A53 2.08900 0.00095 0.00000 0.00374 0.00375 2.09275 A54 2.19292 -0.00054 0.00000 -0.00220 -0.00220 2.19072 A55 2.12500 -0.00110 0.00000 -0.00447 -0.00447 2.12053 A56 2.08043 0.00033 0.00000 0.00126 0.00126 2.08169 A57 2.07776 0.00077 0.00000 0.00321 0.00321 2.08097 A58 2.10726 -0.00051 0.00000 -0.00207 -0.00207 2.10518 A59 2.10167 0.00060 0.00000 0.00318 0.00318 2.10484 A60 2.07423 -0.00009 0.00000 -0.00110 -0.00110 2.07313 A61 2.09161 -0.00055 0.00000 -0.00224 -0.00224 2.08936 A62 2.10282 -0.00024 0.00000 -0.00208 -0.00208 2.10074 A63 2.08875 0.00079 0.00000 0.00433 0.00433 2.09308 A64 2.09113 0.00127 0.00000 0.00523 0.00523 2.09636 A65 2.09399 -0.00048 0.00000 -0.00202 -0.00202 2.09196 A66 2.09807 -0.00078 0.00000 -0.00321 -0.00321 2.09486 A67 2.09322 -0.00088 0.00000 -0.00381 -0.00381 2.08941 A68 2.08793 0.00086 0.00000 0.00452 0.00452 2.09246 A69 2.10203 0.00002 0.00000 -0.00071 -0.00071 2.10132 A70 2.10538 -0.00010 0.00000 -0.00031 -0.00031 2.10508 A71 2.07258 0.00069 0.00000 0.00415 0.00415 2.07673 A72 2.10522 -0.00060 0.00000 -0.00385 -0.00385 2.10137 A73 3.13983 0.00007 0.00000 0.00360 0.00360 3.14343 A74 3.14128 0.00000 0.00000 0.00023 0.00023 3.14151 D1 -0.00169 -0.00010 0.00000 -0.00692 -0.00691 -0.00860 D2 3.09103 -0.00029 0.00000 -0.01482 -0.01485 3.07618 D3 -0.00538 0.00015 0.00000 0.00927 0.00925 0.00387 D4 3.12667 0.00009 0.00000 0.00469 0.00468 3.13136 D5 -2.87864 -0.00045 0.00000 0.00374 0.00374 -2.87489 D6 -0.81561 0.00025 0.00000 0.00798 0.00796 -0.80765 D7 1.24805 0.00060 0.00000 0.01316 0.01318 1.26123 D8 0.00458 -0.00009 0.00000 -0.00233 -0.00232 0.00226 D9 3.13899 -0.00007 0.00000 -0.00258 -0.00258 3.13641 D10 -0.01487 0.00006 0.00000 0.00231 0.00231 -0.01255 D11 3.12811 0.00013 0.00000 0.00424 0.00424 3.13235 D12 -0.01620 -0.00004 0.00000 0.00019 0.00020 -0.01601 D13 -3.01382 -0.00001 0.00000 -0.00707 -0.00710 -3.02092 D14 0.00723 0.00006 0.00000 0.00132 0.00131 0.00854 D15 -3.12730 0.00004 0.00000 0.00157 0.00157 -3.12574 D16 0.02063 -0.00004 0.00000 -0.00178 -0.00178 0.01886 D17 -3.12227 -0.00011 0.00000 -0.00360 -0.00359 -3.12586 D18 3.00089 0.00025 0.00000 0.00764 0.00762 3.00850 D19 -0.14202 0.00018 0.00000 0.00582 0.00581 -0.13621 D20 1.72211 0.00035 0.00000 0.01746 0.01746 1.73957 D21 -0.38432 0.00014 0.00000 0.01228 0.01229 -0.37203 D22 -2.47577 0.00011 0.00000 0.01248 0.01249 -2.46328 D23 -1.24349 0.00019 0.00000 0.00795 0.00794 -1.23555 D24 2.93327 -0.00002 0.00000 0.00276 0.00276 2.93603 D25 0.84182 -0.00004 0.00000 0.00296 0.00297 0.84478 D26 0.00855 0.00002 0.00000 0.00250 0.00248 0.01103 D27 -3.08621 0.00016 0.00000 0.00990 0.00988 -3.07633 D28 -0.01304 0.00012 0.00000 0.00487 0.00486 -0.00818 D29 3.14026 0.00006 0.00000 0.00100 0.00099 3.14125 D30 1.21162 -0.00021 0.00000 -0.01266 -0.01267 1.19896 D31 -0.86847 -0.00055 0.00000 -0.01999 -0.01998 -0.88846 D32 -2.93173 0.00011 0.00000 -0.00966 -0.00965 -2.94139 D33 -2.99408 0.00005 0.00000 -0.00678 -0.00678 -3.00087 D34 1.20900 -0.00030 0.00000 -0.01411 -0.01410 1.19490 D35 -0.85426 0.00036 0.00000 -0.00377 -0.00377 -0.85803 D36 -0.89479 0.00009 0.00000 -0.00688 -0.00688 -0.90167 D37 -2.97489 -0.00026 0.00000 -0.01420 -0.01420 -2.98909 D38 1.24504 0.00040 0.00000 -0.00387 -0.00387 1.24117 D39 -0.08278 0.00043 0.00000 0.03841 0.03841 -0.04438 D40 -3.11812 0.00037 0.00000 0.03310 0.03308 -3.08504 D41 1.93044 0.00061 0.00000 0.04209 0.04210 1.97254 D42 -1.10490 0.00055 0.00000 0.03677 0.03678 -1.06812 D43 -2.20935 -0.00061 0.00000 0.02725 0.02725 -2.18210 D44 1.03849 -0.00068 0.00000 0.02193 0.02193 1.06042 D45 0.09497 -0.00016 0.00000 0.00593 0.00592 0.10089 D46 -3.01847 -0.00037 0.00000 -0.00572 -0.00573 -3.02420 D47 -1.97447 0.00028 0.00000 0.00854 0.00857 -1.96590 D48 1.19528 0.00008 0.00000 -0.00312 -0.00308 1.19219 D49 2.20988 0.00035 0.00000 0.01575 0.01573 2.22562 D50 -0.90355 0.00015 0.00000 0.00410 0.00408 -0.89947 D51 -3.06816 -0.00017 0.00000 -0.00872 -0.00872 -3.07688 D52 -0.01846 0.00021 0.00000 0.00726 0.00725 -0.01121 D53 -0.03107 0.00001 0.00000 -0.00296 -0.00297 -0.03404 D54 3.01863 0.00040 0.00000 0.01302 0.01300 3.03163 D55 0.05242 -0.00003 0.00000 -0.00068 -0.00069 0.05173 D56 3.12990 0.00015 0.00000 0.00523 0.00522 3.13512 D57 -2.98369 -0.00009 0.00000 -0.00603 -0.00605 -2.98974 D58 0.09378 0.00008 0.00000 -0.00012 -0.00014 0.09365 D59 -3.14016 -0.00029 0.00000 -0.01263 -0.01259 3.13044 D60 -0.07305 0.00018 0.00000 0.00497 0.00498 -0.06807 D61 0.08993 -0.00061 0.00000 -0.02774 -0.02774 0.06219 D62 -3.12615 -0.00015 0.00000 -0.01014 -0.01017 -3.13632 D63 -3.10566 0.00044 0.00000 0.01614 0.01617 -3.08949 D64 0.11697 -0.00004 0.00000 -0.00189 -0.00188 0.11510 D65 0.11125 0.00003 0.00000 -0.00143 -0.00142 0.10983 D66 -2.94930 -0.00046 0.00000 -0.01947 -0.01947 -2.96877 D67 -0.04711 -0.00008 0.00000 -0.00245 -0.00245 -0.04956 D68 3.00944 0.00044 0.00000 0.01646 0.01648 3.02592 D69 3.02069 0.00030 0.00000 0.00965 0.00962 3.03031 D70 -0.05461 0.00007 0.00000 0.00334 0.00333 -0.05127 D71 0.09162 0.00007 0.00000 0.00246 0.00245 0.09407 D72 -3.10308 -0.00007 0.00000 -0.00587 -0.00587 -3.10894 D73 -3.07759 0.00026 0.00000 0.01386 0.01386 -3.06372 D74 0.01090 0.00012 0.00000 0.00553 0.00554 0.01644 D75 0.01166 -0.00017 0.00000 -0.01018 -0.01018 0.00148 D76 3.14074 -0.00010 0.00000 -0.00599 -0.00601 3.13473 D77 -3.11951 -0.00010 0.00000 -0.00515 -0.00515 -3.12466 D78 0.00956 -0.00003 0.00000 -0.00096 -0.00097 0.00859 D79 -3.05110 -0.00000 0.00000 -0.00047 -0.00047 -3.05157 D80 0.08952 0.00000 0.00000 -0.00018 -0.00017 0.08935 D81 0.10359 -0.00007 0.00000 -0.00481 -0.00481 0.09878 D82 -3.03898 -0.00006 0.00000 -0.00451 -0.00452 -3.04349 D83 -3.13835 -0.00001 0.00000 -0.00056 -0.00056 -3.13891 D84 0.01218 -0.00004 0.00000 -0.00179 -0.00179 0.01039 D85 0.00421 -0.00002 0.00000 -0.00086 -0.00086 0.00335 D86 -3.12845 -0.00005 0.00000 -0.00208 -0.00208 -3.13053 D87 3.13844 0.00002 0.00000 0.00097 0.00097 3.13942 D88 -0.00255 0.00003 0.00000 0.00112 0.00112 -0.00143 D89 -0.00409 0.00003 0.00000 0.00125 0.00126 -0.00284 D90 3.13810 0.00003 0.00000 0.00140 0.00140 3.13950 D91 -0.00136 -0.00000 0.00000 -0.00012 -0.00011 -0.00147 D92 -3.13987 -0.00001 0.00000 -0.00042 -0.00042 -3.14029 D93 3.13144 0.00003 0.00000 0.00111 0.00111 3.13255 D94 -0.00707 0.00002 0.00000 0.00081 0.00081 -0.00627 D95 -0.00166 0.00002 0.00000 0.00070 0.00070 -0.00096 D96 3.14158 0.00000 0.00000 0.00016 0.00016 -3.14144 D97 3.13687 0.00002 0.00000 0.00099 0.00099 3.13787 D98 -0.00307 0.00001 0.00000 0.00045 0.00045 -0.00262 D99 0.00178 -0.00001 0.00000 -0.00031 -0.00031 0.00147 D100 -3.14048 -0.00001 0.00000 -0.00056 -0.00056 -3.14104 D101 -3.14147 0.00001 0.00000 0.00024 0.00024 -3.14123 D102 -0.00055 -0.00000 0.00000 -0.00001 -0.00001 -0.00056 D103 0.00113 -0.00002 0.00000 -0.00068 -0.00068 0.00045 D104 -3.14108 -0.00002 0.00000 -0.00083 -0.00083 3.14128 D105 -3.13979 -0.00001 0.00000 -0.00043 -0.00043 -3.14022 D106 0.00119 -0.00001 0.00000 -0.00057 -0.00057 0.00061 Item Value Threshold Converged? Maximum Force 0.006808 0.000002 NO RMS Force 0.001112 0.000001 NO Maximum Displacement 0.133201 0.000006 NO RMS Displacement 0.027717 0.000004 NO Predicted change in Energy=-5.241309D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233137 5.327758 7.764376 2 9 0 -0.214923 7.367577 1.466880 3 9 0 3.089805 10.105689 4.797437 4 8 0 2.784336 5.895322 5.080817 5 1 0 1.836998 5.713215 5.047926 6 7 0 4.826252 6.236782 1.504463 7 7 0 4.800176 8.236413 2.547588 8 7 0 4.713920 7.229345 3.446673 9 7 0 1.908073 7.702714 8.766449 10 7 0 -0.161260 9.192231 15.908308 11 6 0 4.871370 7.590089 1.402878 12 6 0 4.717244 6.048293 2.802812 13 6 0 4.467958 7.506922 4.836038 14 6 0 2.980129 7.289341 5.183380 15 6 0 2.082983 8.067040 4.162203 16 6 0 1.275805 7.360355 3.272848 17 6 0 0.549027 8.060189 2.326603 18 6 0 0.542701 9.456703 2.293481 19 6 0 1.386816 10.117476 3.149283 20 6 0 2.163895 9.450949 4.043589 21 6 0 2.621812 7.810400 6.507371 22 6 0 2.244640 7.092950 7.628054 23 6 0 1.780317 5.490647 9.384492 24 6 0 1.653259 6.828035 9.750885 25 6 0 1.266330 7.315065 11.080859 26 6 0 1.096810 6.440767 12.157686 27 6 0 0.729279 6.918514 13.400857 28 6 0 0.526678 8.289562 13.584121 29 6 0 0.696539 9.172877 12.513932 30 6 0 1.063530 8.684846 11.275013 31 6 0 0.147036 8.786692 14.867371 32 1 0 4.965366 8.110107 0.464080 33 1 0 4.642202 5.107620 3.320079 34 1 0 1.251504 6.281612 3.252810 35 1 0 -0.163548 9.961346 1.643124 36 1 0 2.635800 8.883376 6.635376 37 1 0 1.614186 4.618045 9.993503 38 1 0 1.257724 5.379307 12.034976 39 1 0 0.600574 6.239218 14.230579 40 1 0 0.539539 10.231654 12.659717 41 1 0 1.197478 9.357032 10.440806 42 1 0 4.754786 8.535056 5.023742 43 1 0 5.058720 6.836869 5.457537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057783 0.000000 3 F 5.689045 5.432411 0.000000 4 O 2.797756 4.921750 4.230934 0.000000 5 H 2.772112 4.446479 4.574505 0.965244 0.000000 6 N 6.836452 5.166581 5.369112 4.132351 4.665393 7 N 6.501141 5.203270 3.388418 3.995193 4.625866 8 N 5.330373 5.313396 3.568706 2.858905 3.624823 9 N 2.598121 7.609410 4.787884 4.197425 4.217887 10 N 9.326893 14.556342 11.612721 11.695329 11.577759 11 C 7.248936 5.091560 4.585329 4.555786 5.100632 12 C 5.595272 5.277451 4.805158 2.991461 3.667237 13 C 4.279994 5.770616 2.941833 2.343449 3.191275 14 C 3.326762 4.901719 2.844784 1.411432 1.951735 15 C 4.527898 3.610316 2.360784 2.460103 2.526956 16 C 5.022127 2.341760 3.626545 2.773218 2.485741 17 C 6.314410 1.342555 4.092022 4.155592 3.817427 18 C 7.059493 2.371014 3.630251 5.047534 4.824507 19 C 6.704978 3.599720 2.369962 4.848759 4.817158 20 C 5.554255 4.079048 1.361720 3.755432 3.884097 21 C 2.809741 5.800836 2.900214 2.393531 2.672844 22 C 1.770485 6.639648 4.219396 2.866008 2.954133 23 C 1.690075 8.378091 6.637352 4.437728 4.342643 24 C 2.556034 8.509168 6.110919 4.894775 4.836777 25 C 3.985369 9.727561 7.112948 6.349843 6.268003 26 C 4.672388 10.810779 8.460317 7.295707 7.185117 27 C 6.046654 11.979690 9.473596 8.630947 8.511830 28 C 6.749350 12.174874 9.331332 9.117872 9.012277 29 C 6.301139 11.230637 8.132783 8.387637 8.307295 30 C 4.996258 9.978432 6.934233 7.007901 6.943015 31 C 8.171205 13.480284 10.573705 10.540020 10.427068 32 H 8.276525 5.328447 5.126213 5.565647 6.045116 33 H 5.060023 5.668634 5.438126 2.678123 3.349832 34 H 4.714623 2.553287 4.515395 2.416693 1.971882 35 H 8.042634 2.600257 4.533744 6.086075 5.800127 36 H 3.752226 6.094064 2.253484 3.371525 3.634282 37 H 2.419876 9.143788 7.700052 5.209143 5.070284 38 H 4.380880 10.853872 8.836129 7.138427 7.018969 39 H 6.731107 12.839401 10.494286 9.413035 9.280439 40 H 7.133080 11.578071 8.266509 9.015687 8.946455 41 H 4.946809 9.299685 5.999083 6.575031 6.539843 42 H 4.914931 6.221919 2.300057 3.294559 4.059169 43 H 3.947511 6.634629 3.872666 2.490231 3.436550 6 7 8 9 10 6 N 0.000000 7 N 2.255508 0.000000 8 N 2.184028 1.352767 0.000000 9 N 7.962484 6.879195 6.032982 0.000000 10 N 15.526774 14.284197 13.524521 7.583334 0.000000 11 C 1.357865 1.316497 2.081352 7.938261 15.437025 12 C 1.316481 2.204515 1.345158 6.796580 14.333115 13 C 3.583437 2.424774 1.438013 4.694621 12.118791 14 C 4.248586 3.340197 2.454747 3.762786 11.336375 15 C 4.235440 3.165250 2.852288 4.621948 12.011398 16 C 4.122533 3.703333 3.444998 5.540453 12.848182 17 C 4.721799 4.260535 4.392174 6.591389 13.647298 18 C 5.416572 4.436189 4.867242 6.843977 13.635579 19 C 5.440123 3.943534 4.415808 6.136394 12.885858 20 C 4.885302 3.265439 3.434306 5.042537 12.093174 21 C 5.689017 4.539453 3.752654 2.371593 9.901140 22 C 6.700456 5.800811 4.857973 1.334553 8.874567 23 C 8.481114 7.962539 6.847393 2.300334 7.748008 24 C 8.855560 7.985869 7.019386 1.341308 6.840743 25 C 10.273417 9.281899 8.376993 2.432817 5.372712 26 C 11.289000 10.454341 9.465046 3.708255 4.818761 27 C 12.600561 11.666298 10.726592 4.845851 3.500023 28 C 12.985314 11.835146 11.019297 5.046049 2.586487 29 C 12.119554 10.818725 10.106030 4.203906 3.501141 30 C 10.752430 9.504292 8.759380 2.823249 4.819230 31 C 14.386258 13.180728 12.398150 6.441857 1.158904 32 H 2.147347 2.093860 3.120069 8.856768 16.308816 33 H 2.146006 3.226615 2.126708 6.623663 14.079092 34 H 3.979642 4.112379 3.595011 5.731564 13.062513 35 H 6.228139 5.332167 5.874207 7.754663 14.285903 36 H 6.174853 4.670449 4.149967 2.542641 9.690521 37 H 9.219625 8.870444 7.699885 3.332748 7.685070 38 H 11.151742 10.522478 9.440703 4.062566 5.617350 39 H 13.409339 12.574487 11.584153 5.805867 3.480726 40 H 12.600579 11.152989 10.550805 4.840038 3.482078 41 H 10.137168 8.748606 8.112355 2.458696 5.636214 42 H 4.203866 2.494511 2.047852 4.775397 11.961320 43 H 4.005114 3.239347 2.077619 4.650286 11.916985 11 12 13 14 15 11 C 0.000000 12 C 2.088230 0.000000 13 C 3.457781 2.514707 0.000000 14 C 4.237858 3.197635 1.543251 0.000000 15 C 3.951767 3.586448 2.540845 1.566043 0.000000 16 C 4.059268 3.712942 3.557371 2.561230 1.393518 17 C 4.444875 4.652798 4.686298 3.829574 2.392173 18 C 4.797374 5.413269 5.066940 4.357755 2.792087 19 C 4.645399 5.269728 4.376479 3.830737 2.390594 20 C 4.215041 4.431386 3.117037 2.576414 1.391337 21 C 5.582553 4.606474 2.508726 1.467257 2.419920 22 C 6.774931 5.521598 3.593031 2.560458 3.603764 23 C 8.812969 7.228763 5.654839 4.724848 5.831098 24 C 8.979209 7.633591 5.704308 4.778649 5.740485 25 C 10.331276 9.057570 7.020329 6.141500 7.007153 26 C 11.455748 10.038688 8.130674 7.273783 8.218580 27 C 12.710604 11.356923 9.363764 8.528234 9.407676 28 C 12.951768 11.782222 9.626794 8.808650 9.552181 29 C 11.974554 10.965169 8.714875 7.905661 8.537943 30 C 10.637537 9.595792 7.378213 6.536725 7.212007 31 C 14.319350 13.188602 10.997082 10.200400 10.902588 32 H 1.077309 3.127669 4.441314 5.185231 4.688934 33 H 3.144969 1.076133 2.843439 3.315763 4.002117 34 H 4.270573 3.502611 3.788611 2.780425 2.169357 35 H 5.570546 6.362310 6.137569 5.436519 3.870537 36 H 5.835187 5.201793 2.913597 2.183530 2.662442 37 H 9.656145 7.961194 6.564227 5.669119 6.791127 38 H 11.444977 9.881734 8.164377 7.318420 8.359756 39 H 13.587291 12.148139 10.238219 9.413652 10.339761 40 H 12.347431 11.494011 9.168783 8.396981 8.903680 41 H 9.914823 9.037447 6.747767 5.923995 6.470630 42 H 3.743957 3.334355 1.083772 2.174097 2.846018 43 H 4.128281 2.790345 1.088224 2.144862 3.470767 16 17 18 19 20 16 C 0.000000 17 C 1.383240 0.000000 18 C 2.427195 1.396920 0.000000 19 C 2.762120 2.368780 1.371696 0.000000 20 C 2.398610 2.736795 2.385619 1.359372 0.000000 21 C 3.532197 4.673077 4.978944 4.257296 2.995215 22 C 4.469672 5.649428 6.077960 5.472021 4.291279 23 C 6.411125 7.611334 8.218498 7.774330 6.660057 24 C 6.510822 7.606411 7.984742 7.380553 6.301877 25 C 7.808148 8.815141 9.073492 8.412961 7.408832 26 C 8.934094 9.978617 10.329833 9.734147 8.720003 27 C 10.152364 11.134407 11.395219 10.759205 9.799481 28 C 10.380124 11.259877 11.350816 10.628592 9.749414 29 C 9.434957 10.248975 10.225548 9.437446 8.600998 30 C 8.113814 8.984929 9.029670 8.257386 7.354673 31 C 11.736334 12.568225 12.597943 11.858399 11.030106 32 H 4.697251 4.793280 4.971921 4.903658 4.739091 33 H 4.050886 5.143806 6.064184 5.977069 5.052720 34 H 1.079203 2.124775 3.391742 3.839646 3.391531 35 H 3.390117 2.142267 1.084628 2.167146 3.382267 36 H 3.933927 4.857755 4.854052 3.903307 2.694846 37 H 7.266496 8.471380 9.157020 8.782869 7.685091 38 H 8.983305 10.096627 10.584570 10.070871 9.014526 39 H 11.035613 12.042559 12.363246 11.766655 10.795089 40 H 9.843767 10.558816 10.395162 9.548784 8.802596 41 H 7.441268 8.242728 8.174201 7.333514 6.470484 42 H 4.068029 5.018811 5.103471 4.166638 2.917581 43 H 4.399699 5.624642 6.104851 5.438133 4.148816 21 22 23 24 25 21 C 0.000000 22 C 1.383086 0.000000 23 C 3.790408 2.422404 0.000000 24 C 3.524701 2.219531 1.392478 0.000000 25 C 4.795777 3.595592 2.543687 1.468245 0.000000 26 C 6.010624 4.718095 3.010070 2.500461 1.397388 27 C 7.203978 5.970930 4.390294 3.766195 2.414140 28 C 7.395917 6.313320 5.200233 4.254286 2.786226 29 C 6.453045 5.531230 4.952452 3.748069 2.414503 30 C 5.091494 4.150839 3.780313 2.473559 1.398257 31 C 8.773100 7.725051 6.602537 5.681855 4.213809 32 H 6.488716 7.730426 9.827505 9.942762 11.270801 33 H 4.641748 5.314931 6.716711 7.297183 8.746373 34 H 3.848000 4.559315 6.205062 6.533373 7.895986 35 H 6.003807 7.060203 9.148472 8.879990 9.905463 36 H 1.080676 2.084237 4.449730 3.859561 4.908906 37 H 4.833173 3.481088 1.077000 2.223611 2.928696 38 H 6.190749 4.830272 2.703806 2.733557 2.158141 39 H 8.136459 6.857488 5.043482 4.639236 3.394321 40 H 6.931789 6.170613 5.894385 4.613708 3.395219 41 H 4.460124 3.759546 4.050239 2.660743 2.141037 42 H 2.697380 3.893963 6.093605 5.905867 7.095517 43 H 2.826382 3.563113 5.289727 5.479971 6.799459 26 27 28 29 30 26 C 0.000000 27 C 1.381592 0.000000 28 C 2.403708 1.398000 0.000000 29 C 2.784161 2.422779 1.398000 0.000000 30 C 2.411662 2.784038 2.403423 1.381223 0.000000 31 C 3.707806 2.445354 1.427584 2.447401 3.708824 32 H 12.429516 13.664719 13.851702 12.827755 11.507864 33 H 9.615113 10.964142 11.507079 10.799144 9.427853 34 H 8.907642 10.181416 10.549561 9.717807 8.376551 35 H 11.159705 12.177860 12.077197 10.933247 9.793286 36 H 6.231432 7.298441 7.286019 6.196931 4.902823 37 H 2.876401 4.205387 5.249309 5.285937 4.299344 38 H 1.080578 2.124629 3.376961 3.864648 3.397329 39 H 2.140971 1.080021 2.151111 3.400359 3.864039 40 H 3.864377 3.400322 2.150909 1.080237 2.141165 41 H 3.385620 3.863611 3.386724 2.140725 1.079666 42 H 8.286133 9.433662 9.550773 8.542782 7.261281 43 H 7.793948 9.046937 9.417595 8.618484 7.295176 31 32 33 34 35 31 C 0.000000 32 H 15.202923 0.000000 33 H 12.926022 4.156452 0.000000 34 H 11.932867 4.991311 3.588818 0.000000 35 H 13.279947 5.578799 7.033212 4.258393 0.000000 36 H 8.600526 6.641515 5.410470 4.486336 5.824170 37 H 6.579113 10.688069 7.344601 6.952405 10.071745 38 H 4.567972 12.453494 9.352964 8.828399 11.445772 39 H 2.664737 14.562559 11.689922 10.997132 13.148465 40 H 2.667530 13.146196 11.415621 10.227396 11.042315 41 H 4.585107 10.737172 8.979331 7.818466 8.922824 42 H 10.871602 4.584261 3.829159 4.526278 6.136196 43 H 10.792193 5.154073 2.780741 4.434414 7.182214 36 37 38 39 40 36 H 0.000000 37 H 5.523926 0.000000 38 H 6.582801 2.207758 0.000000 39 H 8.295831 4.648486 2.447849 0.000000 40 H 6.519574 6.306835 4.944832 4.290790 0.000000 41 H 4.095658 4.778255 4.285710 4.943626 2.474149 42 H 2.684920 7.064338 8.446632 10.358291 8.885655 43 H 3.383199 6.112527 7.735293 9.858931 9.155269 41 42 43 41 H 0.000000 42 H 6.532585 0.000000 43 H 6.789210 1.778873 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3357933 0.0584423 0.0556850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.9452345630 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.9099857289 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= -0.032747 0.015226 -0.008832 Rot= 0.999999 -0.000254 -0.000084 0.001073 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1751. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 888 526. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2844. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2424 1986. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79961687 A.U. after 12 cycles NFock= 12 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 -0.000145531 0.001356121 0.001672534 2 9 -0.001140747 -0.000863263 -0.000910057 3 9 0.001516616 0.001524273 0.002175593 4 8 -0.000265822 0.001757329 0.001116729 5 1 0.000513878 -0.000044345 0.000145449 6 7 0.000322268 -0.000766615 -0.001007017 7 7 0.000195084 0.001181223 0.001104843 8 7 -0.000418950 0.000664978 -0.002297740 9 7 -0.000585029 -0.000812767 0.002024484 10 7 -0.000008629 -0.000082613 0.000053966 11 6 -0.000274505 -0.001330830 0.001782012 12 6 0.000060119 0.000461216 0.000174282 13 6 0.000784836 -0.000064811 0.001061274 14 6 -0.001090762 -0.001805676 -0.002132031 15 6 0.002113848 0.000235840 0.002046101 16 6 -0.000219152 -0.000343421 -0.000545339 17 6 0.000965491 0.002447653 0.000741974 18 6 -0.000388516 -0.004524772 -0.000149395 19 6 0.001208881 0.006578805 0.000739008 20 6 -0.003950514 -0.005304212 -0.002764001 21 6 -0.000058763 -0.000003046 0.000671542 22 6 0.000422162 -0.001050013 -0.002236962 23 6 0.000200241 -0.001852735 -0.002431582 24 6 0.000290545 0.003071919 0.000106908 25 6 -0.000105813 -0.000013172 0.000276406 26 6 0.000132340 -0.000203410 -0.000484604 27 6 -0.000155080 0.000392234 0.000493518 28 6 0.000136282 -0.000547720 -0.000341139 29 6 -0.000144568 0.000289321 0.000378278 30 6 0.000215306 -0.000560629 -0.000437971 31 6 -0.000038707 0.000293888 0.000096254 32 1 -0.000070234 -0.000043207 0.000167115 33 1 0.000004441 0.000035684 -0.000268518 34 1 -0.000346036 0.000172581 -0.000165745 35 1 -0.000045434 -0.000031183 -0.000182667 36 1 0.000220941 0.000295734 -0.000350298 37 1 0.000025261 -0.000036335 0.000055267 38 1 -0.000045842 0.000070940 0.000055051 39 1 0.000003151 0.000035036 -0.000031633 40 1 0.000015682 -0.000082467 -0.000015833 41 1 -0.000024581 0.000087174 0.000008754 42 1 0.000015011 -0.000514441 -0.000280778 43 1 0.000160831 -0.000070268 -0.000114034 ------------------------------------------------------------------- Cartesian Forces: Max 0.006578805 RMS 0.001293149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003773798 RMS 0.000630118 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= -6.00D-04 DEPred=-5.24D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 5.0454D-01 3.8361D-01 Trust test= 1.15D+00 RLast= 1.28D-01 DXMaxT set to 3.84D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00306 0.01184 0.01197 0.01217 Eigenvalues --- 0.01376 0.01529 0.01609 0.01657 0.01716 Eigenvalues --- 0.01720 0.01750 0.01840 0.01874 0.01988 Eigenvalues --- 0.02081 0.02116 0.02122 0.02128 0.02184 Eigenvalues --- 0.02192 0.02211 0.02225 0.02226 0.02235 Eigenvalues --- 0.02256 0.02259 0.02267 0.02273 0.02284 Eigenvalues --- 0.02308 0.02355 0.02444 0.02502 0.02521 Eigenvalues --- 0.02551 0.02590 0.04559 0.05536 0.05591 Eigenvalues --- 0.06482 0.07809 0.09199 0.12639 0.13152 Eigenvalues --- 0.15970 0.15976 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16134 Eigenvalues --- 0.16513 0.17266 0.18266 0.22002 0.22015 Eigenvalues --- 0.22078 0.22973 0.23456 0.23514 0.23654 Eigenvalues --- 0.23798 0.24064 0.24440 0.24794 0.24908 Eigenvalues --- 0.24962 0.24973 0.24981 0.24998 0.24999 Eigenvalues --- 0.25000 0.26308 0.27836 0.28113 0.28859 Eigenvalues --- 0.34589 0.34897 0.35442 0.35476 0.35786 Eigenvalues --- 0.35871 0.35886 0.35920 0.35952 0.35974 Eigenvalues --- 0.36023 0.36051 0.36295 0.36315 0.36364 Eigenvalues --- 0.40060 0.41276 0.42154 0.42894 0.42935 Eigenvalues --- 0.43372 0.44245 0.44996 0.46078 0.46153 Eigenvalues --- 0.46926 0.47070 0.47282 0.47594 0.47983 Eigenvalues --- 0.48914 0.49290 0.52088 0.52375 0.52634 Eigenvalues --- 0.53998 0.54213 0.54387 0.56360 0.57259 Eigenvalues --- 0.60270 0.63866 1.28769 RFO step: Lambda=-1.41910693D-03 EMin= 2.29775459D-03 Quartic linear search produced a step of 0.19902. Iteration 1 RMS(Cart)= 0.09306567 RMS(Int)= 0.00459921 Iteration 2 RMS(Cart)= 0.00768364 RMS(Int)= 0.00006530 Iteration 3 RMS(Cart)= 0.00004797 RMS(Int)= 0.00006051 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34573 -0.00109 -0.00107 -0.01131 -0.01239 3.33335 R2 3.19378 -0.00162 -0.00247 -0.02080 -0.02328 3.17050 R3 2.53706 0.00168 0.00135 0.01188 0.01323 2.55029 R4 2.57328 0.00297 0.00161 0.01676 0.01837 2.59165 R5 1.82405 -0.00050 -0.00102 -0.00745 -0.00847 1.81558 R6 2.66722 -0.00182 -0.00045 -0.00793 -0.00838 2.65884 R7 2.56599 -0.00013 0.00015 0.00064 0.00077 2.56677 R8 2.48779 -0.00045 0.00115 0.00627 0.00743 2.49521 R9 2.55636 -0.00125 0.00028 -0.00120 -0.00091 2.55545 R10 2.48782 0.00014 0.00011 0.00091 0.00101 2.48883 R11 2.54198 0.00014 -0.00095 -0.00557 -0.00651 2.53547 R12 2.71745 0.00026 0.00068 0.00499 0.00568 2.72313 R13 2.52194 0.00143 0.00041 0.00559 0.00601 2.52795 R14 2.53470 -0.00124 -0.00083 -0.00775 -0.00857 2.52614 R15 2.19001 0.00002 0.00014 0.00086 0.00100 2.19101 R16 2.03582 -0.00017 -0.00007 -0.00102 -0.00109 2.03473 R17 2.03360 -0.00016 -0.00030 -0.00239 -0.00269 2.03091 R18 2.91632 0.00063 0.00020 0.00399 0.00420 2.92052 R19 2.04803 -0.00053 -0.00030 -0.00368 -0.00398 2.04405 R20 2.05645 0.00007 -0.00061 -0.00351 -0.00412 2.05232 R21 2.95939 -0.00054 0.00020 -0.00129 -0.00109 2.95830 R22 2.77271 -0.00024 -0.00010 -0.00146 -0.00157 2.77115 R23 2.63337 0.00045 -0.00035 -0.00110 -0.00150 2.63186 R24 2.62925 -0.00050 0.00022 0.00008 0.00036 2.62961 R25 2.61394 -0.00016 -0.00017 -0.00165 -0.00194 2.61201 R26 2.03940 -0.00016 -0.00020 -0.00180 -0.00200 2.03740 R27 2.63980 -0.00135 0.00013 -0.00283 -0.00276 2.63704 R28 2.59213 0.00253 0.00176 0.01703 0.01885 2.61097 R29 2.04965 0.00012 0.00000 0.00044 0.00044 2.05009 R30 2.56884 0.00143 0.00069 0.00771 0.00851 2.57735 R31 2.61365 -0.00085 -0.00074 -0.00672 -0.00746 2.60620 R32 2.04218 0.00025 -0.00001 0.00084 0.00083 2.04301 R33 2.63140 0.00177 0.00136 0.01294 0.01430 2.64570 R34 2.03524 0.00006 -0.00020 -0.00103 -0.00123 2.03400 R35 2.77458 -0.00005 0.00000 -0.00015 -0.00014 2.77444 R36 2.64068 -0.00003 0.00019 0.00108 0.00126 2.64194 R37 2.64232 -0.00034 0.00032 0.00102 0.00133 2.64366 R38 2.61083 0.00043 -0.00016 0.00009 -0.00007 2.61076 R39 2.04200 -0.00008 -0.00046 -0.00313 -0.00359 2.03840 R40 2.64184 -0.00030 0.00021 0.00048 0.00068 2.64252 R41 2.04094 -0.00005 -0.00033 -0.00221 -0.00254 2.03840 R42 2.64184 -0.00007 0.00019 0.00096 0.00115 2.64299 R43 2.69774 0.00022 -0.00024 -0.00079 -0.00103 2.69671 R44 2.61013 0.00030 -0.00031 -0.00114 -0.00145 2.60869 R45 2.04135 -0.00008 -0.00029 -0.00210 -0.00239 2.03896 R46 2.04027 0.00005 -0.00031 -0.00175 -0.00206 2.03822 A1 1.55025 0.00048 -0.00018 0.00090 0.00071 1.55096 A2 1.90176 0.00024 0.00273 0.01854 0.02128 1.92304 A3 1.79182 -0.00125 0.00101 0.00001 0.00101 1.79283 A4 1.78838 -0.00134 0.00129 0.00064 0.00195 1.79033 A5 1.91277 0.00083 -0.00021 0.00280 0.00255 1.91532 A6 2.10522 -0.00072 0.00137 0.00541 0.00670 2.11192 A7 2.25539 -0.00010 -0.00093 -0.00555 -0.00657 2.24882 A8 1.95629 0.00015 -0.00088 -0.00426 -0.00513 1.95117 A9 2.00694 0.00153 -0.00165 -0.00177 -0.00342 2.00352 A10 2.15217 -0.00072 0.00087 0.00147 0.00234 2.15451 A11 2.12405 -0.00081 0.00078 0.00027 0.00105 2.12510 A12 1.92469 0.00023 -0.00044 -0.00162 -0.00205 1.92264 A13 2.22054 -0.00033 0.00081 0.00273 0.00352 2.22406 A14 2.13795 0.00011 -0.00037 -0.00112 -0.00151 2.13644 A15 1.93386 0.00018 -0.00081 -0.00405 -0.00486 1.92901 A16 1.88093 -0.00036 0.00097 0.00037 0.00135 1.88228 A17 1.91780 -0.00002 -0.00047 -0.00163 -0.00210 1.91570 A18 1.92828 0.00010 0.00073 0.00474 0.00547 1.93376 A19 1.88391 0.00009 -0.00015 0.00211 0.00195 1.88586 A20 1.91934 0.00001 -0.00030 -0.00160 -0.00191 1.91744 A21 1.83033 -0.00031 -0.00007 -0.00011 -0.00025 1.83008 A22 1.94295 0.00049 0.00117 0.01482 0.01596 1.95891 A23 1.96323 0.00005 0.00160 0.00678 0.00839 1.97162 A24 1.91296 0.00076 0.00024 0.00886 0.00888 1.92184 A25 1.96976 -0.00012 -0.00225 -0.01766 -0.01991 1.94985 A26 1.84642 -0.00079 -0.00063 -0.01173 -0.01240 1.83402 A27 2.08996 0.00081 -0.00037 0.00244 0.00193 2.09189 A28 2.11323 -0.00001 0.00111 0.00745 0.00841 2.12165 A29 2.07566 -0.00078 -0.00064 -0.00746 -0.00819 2.06748 A30 2.07642 -0.00028 -0.00098 -0.00849 -0.00968 2.06674 A31 2.13152 0.00051 0.00003 0.00416 0.00418 2.13570 A32 2.07281 -0.00023 0.00117 0.00554 0.00671 2.07952 A33 2.06693 -0.00033 -0.00078 -0.00631 -0.00707 2.05985 A34 2.09206 -0.00031 0.00029 0.00033 0.00064 2.09270 A35 2.12280 0.00064 0.00069 0.00663 0.00713 2.12993 A36 2.05330 0.00153 0.00228 0.02253 0.02480 2.07810 A37 2.07407 -0.00087 -0.00113 -0.01236 -0.01358 2.06050 A38 2.15396 -0.00066 -0.00090 -0.00936 -0.01034 2.14362 A39 2.12473 -0.00377 -0.00518 -0.04940 -0.05426 2.07047 A40 2.06076 -0.00132 -0.00152 -0.01566 -0.01748 2.04329 A41 2.11431 -0.00135 -0.00229 -0.02047 -0.02305 2.09125 A42 2.10661 0.00270 0.00388 0.03786 0.04178 2.14839 A43 2.23134 -0.00045 0.00036 -0.00032 0.00003 2.23137 A44 2.04465 -0.00022 -0.00035 -0.00429 -0.00466 2.03999 A45 2.00710 0.00066 0.00003 0.00471 0.00471 2.01181 A46 1.96950 -0.00026 0.00081 0.00389 0.00469 1.97419 A47 2.19117 -0.00029 0.00016 -0.00049 -0.00035 2.19082 A48 2.12110 0.00054 -0.00105 -0.00374 -0.00480 2.11629 A49 1.94899 0.00011 0.00054 0.00373 0.00426 1.95325 A50 2.10053 -0.00004 -0.00072 -0.00442 -0.00515 2.09538 A51 2.23356 -0.00007 0.00017 0.00077 0.00094 2.23450 A52 1.99968 -0.00048 -0.00030 -0.00419 -0.00449 1.99519 A53 2.09275 0.00044 0.00075 0.00670 0.00745 2.10019 A54 2.19072 0.00004 -0.00044 -0.00253 -0.00298 2.18775 A55 2.12053 0.00020 -0.00089 -0.00446 -0.00535 2.11518 A56 2.08169 -0.00027 0.00025 0.00021 0.00046 2.08214 A57 2.08097 0.00007 0.00064 0.00425 0.00489 2.08586 A58 2.10518 -0.00007 -0.00041 -0.00286 -0.00327 2.10191 A59 2.10484 0.00009 0.00063 0.00445 0.00508 2.10993 A60 2.07313 -0.00002 -0.00022 -0.00158 -0.00180 2.07134 A61 2.08936 -0.00004 -0.00045 -0.00290 -0.00335 2.08602 A62 2.10074 0.00003 -0.00041 -0.00237 -0.00279 2.09795 A63 2.09308 0.00001 0.00086 0.00528 0.00614 2.09921 A64 2.09636 0.00008 0.00104 0.00681 0.00785 2.10421 A65 2.09196 0.00005 -0.00040 -0.00222 -0.00263 2.08934 A66 2.09486 -0.00013 -0.00064 -0.00458 -0.00522 2.08964 A67 2.08941 -0.00005 -0.00076 -0.00496 -0.00572 2.08370 A68 2.09246 0.00003 0.00090 0.00570 0.00660 2.09906 A69 2.10132 0.00002 -0.00014 -0.00075 -0.00089 2.10043 A70 2.10508 0.00001 -0.00006 -0.00034 -0.00041 2.10467 A71 2.07673 0.00007 0.00083 0.00565 0.00648 2.08321 A72 2.10137 -0.00009 -0.00077 -0.00531 -0.00607 2.09530 A73 3.14343 -0.00021 0.00072 -0.00981 -0.00909 3.13434 A74 3.14151 -0.00002 0.00005 -0.00076 -0.00072 3.14079 D1 -0.00860 0.00018 -0.00138 0.00486 0.00350 -0.00511 D2 3.07618 0.00021 -0.00296 -0.00227 -0.00525 3.07093 D3 0.00387 -0.00019 0.00184 -0.00339 -0.00155 0.00232 D4 3.13136 -0.00003 0.00093 0.00208 0.00299 3.13435 D5 -2.87489 -0.00051 0.00075 -0.00863 -0.00789 -2.88278 D6 -0.80765 0.00046 0.00158 0.00946 0.01097 -0.79668 D7 1.26123 -0.00018 0.00262 0.00920 0.01190 1.27313 D8 0.00226 0.00012 -0.00046 0.00277 0.00233 0.00459 D9 3.13641 0.00005 -0.00051 -0.00089 -0.00140 3.13500 D10 -0.01255 -0.00008 0.00046 -0.00028 0.00017 -0.01239 D11 3.13235 0.00000 0.00084 0.00593 0.00676 3.13910 D12 -0.01601 0.00004 0.00004 0.00351 0.00357 -0.01244 D13 -3.02092 -0.00009 -0.00141 -0.01437 -0.01590 -3.03682 D14 0.00854 -0.00010 0.00026 -0.00398 -0.00374 0.00481 D15 -3.12574 -0.00004 0.00031 -0.00039 -0.00008 -3.12581 D16 0.01886 0.00004 -0.00035 -0.00211 -0.00247 0.01639 D17 -3.12586 -0.00003 -0.00071 -0.00797 -0.00866 -3.13451 D18 3.00850 0.00014 0.00152 0.01897 0.02042 3.02892 D19 -0.13621 0.00007 0.00116 0.01311 0.01423 -0.12198 D20 1.73957 0.00004 0.00348 0.02223 0.02571 1.76528 D21 -0.37203 0.00004 0.00245 0.01861 0.02106 -0.35097 D22 -2.46328 0.00025 0.00249 0.02127 0.02376 -2.43952 D23 -1.23555 -0.00019 0.00158 -0.00053 0.00104 -1.23451 D24 2.93603 -0.00019 0.00055 -0.00415 -0.00360 2.93243 D25 0.84478 0.00001 0.00059 -0.00149 -0.00090 0.84388 D26 0.01103 -0.00011 0.00049 -0.00501 -0.00452 0.00651 D27 -3.07633 -0.00011 0.00197 0.00170 0.00366 -3.07267 D28 -0.00818 -0.00004 0.00097 0.00245 0.00340 -0.00477 D29 3.14125 0.00006 0.00020 0.00569 0.00588 -3.13605 D30 1.19896 0.00059 -0.00252 0.03882 0.03628 1.23524 D31 -0.88846 -0.00020 -0.00398 0.01694 0.01295 -0.87551 D32 -2.94139 0.00037 -0.00192 0.03675 0.03487 -2.90652 D33 -3.00087 0.00032 -0.00135 0.03974 0.03837 -2.96250 D34 1.19490 -0.00047 -0.00281 0.01787 0.01504 1.20994 D35 -0.85803 0.00010 -0.00075 0.03767 0.03696 -0.82107 D36 -0.90167 0.00045 -0.00137 0.04191 0.04052 -0.86115 D37 -2.98909 -0.00034 -0.00283 0.02003 0.01719 -2.97190 D38 1.24117 0.00023 -0.00077 0.03984 0.03911 1.28028 D39 -0.04438 -0.00061 0.00764 -0.15161 -0.14399 -0.18836 D40 -3.08504 -0.00086 0.00658 -0.17945 -0.17300 3.02514 D41 1.97254 -0.00025 0.00838 -0.13778 -0.12927 1.84327 D42 -1.06812 -0.00050 0.00732 -0.16562 -0.15828 -1.22641 D43 -2.18210 -0.00045 0.00542 -0.16102 -0.15553 -2.33763 D44 1.06042 -0.00070 0.00436 -0.18885 -0.18454 0.87588 D45 0.10089 -0.00032 0.00118 -0.00776 -0.00661 0.09428 D46 -3.02420 -0.00025 -0.00114 -0.01552 -0.01666 -3.04086 D47 -1.96590 0.00013 0.00170 -0.00005 0.00177 -1.96414 D48 1.19219 0.00021 -0.00061 -0.00781 -0.00829 1.18390 D49 2.22562 -0.00021 0.00313 0.00673 0.00975 2.23537 D50 -0.89947 -0.00014 0.00081 -0.00102 -0.00031 -0.89978 D51 -3.07688 -0.00001 -0.00174 -0.01587 -0.01762 -3.09450 D52 -0.01121 -0.00001 0.00144 0.00320 0.00463 -0.00657 D53 -0.03404 0.00027 -0.00059 0.01221 0.01144 -0.02260 D54 3.03163 0.00028 0.00259 0.03128 0.03369 3.06532 D55 0.05173 -0.00041 -0.00014 -0.01869 -0.01893 0.03280 D56 3.13512 0.00015 0.00104 0.01417 0.01512 -3.13295 D57 -2.98974 -0.00075 -0.00120 -0.04686 -0.04811 -3.03786 D58 0.09365 -0.00019 -0.00003 -0.01400 -0.01406 0.07959 D59 3.13044 0.00010 -0.00251 -0.01138 -0.01390 3.11654 D60 -0.06807 -0.00001 0.00099 0.00183 0.00273 -0.06534 D61 0.06219 0.00006 -0.00552 -0.02977 -0.03534 0.02685 D62 -3.13632 -0.00005 -0.00202 -0.01656 -0.01871 3.12815 D63 -3.08949 -0.00022 0.00322 0.00336 0.00653 -3.08296 D64 0.11510 -0.00014 -0.00037 -0.01023 -0.01062 0.10448 D65 0.10983 -0.00012 -0.00028 -0.00983 -0.01016 0.09966 D66 -2.96877 -0.00003 -0.00387 -0.02342 -0.02731 -2.99608 D67 -0.04956 0.00015 -0.00049 0.00710 0.00660 -0.04296 D68 3.02592 0.00006 0.00328 0.02132 0.02457 3.05049 D69 3.03031 0.00057 0.00192 0.03886 0.04063 3.07094 D70 -0.05127 -0.00002 0.00066 0.00474 0.00541 -0.04586 D71 0.09407 0.00007 0.00049 0.00652 0.00699 0.10106 D72 -3.10894 0.00008 -0.00117 -0.00095 -0.00212 -3.11107 D73 -3.06372 -0.00001 0.00276 0.01407 0.01683 -3.04689 D74 0.01644 0.00001 0.00110 0.00659 0.00772 0.02416 D75 0.00148 0.00018 -0.00203 0.00139 -0.00065 0.00084 D76 3.13473 0.00007 -0.00120 -0.00202 -0.00321 3.13152 D77 -3.12466 0.00001 -0.00102 -0.00455 -0.00558 -3.13024 D78 0.00859 -0.00010 -0.00019 -0.00795 -0.00815 0.00044 D79 -3.05157 -0.00010 -0.00009 -0.00799 -0.00808 -3.05965 D80 0.08935 -0.00008 -0.00003 -0.00629 -0.00633 0.08302 D81 0.09878 0.00002 -0.00096 -0.00436 -0.00532 0.09346 D82 -3.04349 0.00004 -0.00090 -0.00267 -0.00357 -3.04706 D83 -3.13891 0.00002 -0.00011 0.00041 0.00030 -3.13861 D84 0.01039 0.00000 -0.00036 -0.00172 -0.00208 0.00831 D85 0.00335 -0.00000 -0.00017 -0.00129 -0.00146 0.00190 D86 -3.13053 -0.00002 -0.00041 -0.00341 -0.00383 -3.13436 D87 3.13942 -0.00002 0.00019 -0.00018 0.00001 3.13943 D88 -0.00143 -0.00001 0.00022 0.00073 0.00095 -0.00048 D89 -0.00284 -0.00000 0.00025 0.00148 0.00173 -0.00111 D90 3.13950 0.00001 0.00028 0.00238 0.00267 -3.14101 D91 -0.00147 0.00001 -0.00002 0.00020 0.00017 -0.00130 D92 -3.14029 -0.00000 -0.00008 -0.00069 -0.00077 -3.14106 D93 3.13255 0.00002 0.00022 0.00231 0.00253 3.13507 D94 -0.00627 0.00001 0.00016 0.00142 0.00158 -0.00468 D95 -0.00096 -0.00000 0.00014 0.00073 0.00087 -0.00009 D96 -3.14144 -0.00001 0.00003 -0.00013 -0.00010 -3.14155 D97 3.13787 0.00001 0.00020 0.00160 0.00180 3.13967 D98 -0.00262 0.00000 0.00009 0.00074 0.00083 -0.00179 D99 0.00147 -0.00000 -0.00006 -0.00054 -0.00060 0.00087 D100 -3.14104 -0.00000 -0.00011 -0.00090 -0.00101 3.14113 D101 -3.14123 0.00000 0.00005 0.00033 0.00037 -3.14086 D102 -0.00056 -0.00000 -0.00000 -0.00003 -0.00003 -0.00059 D103 0.00045 0.00000 -0.00014 -0.00057 -0.00071 -0.00026 D104 3.14128 -0.00001 -0.00016 -0.00149 -0.00165 3.13963 D105 -3.14022 0.00001 -0.00009 -0.00022 -0.00030 -3.14052 D106 0.00061 -0.00001 -0.00011 -0.00113 -0.00124 -0.00063 Item Value Threshold Converged? Maximum Force 0.003774 0.000002 NO RMS Force 0.000630 0.000001 NO Maximum Displacement 0.581026 0.000006 NO RMS Displacement 0.095945 0.000004 NO Predicted change in Energy=-8.664845D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.216225 5.318609 7.777943 2 9 0 0.002182 7.421676 1.264511 3 9 0 2.782340 10.069366 5.103681 4 8 0 2.758595 5.847771 5.079008 5 1 0 1.819782 5.647084 5.041361 6 7 0 4.827731 6.259071 1.483643 7 7 0 4.827777 8.232446 2.572497 8 7 0 4.697199 7.207753 3.445212 9 7 0 1.909924 7.707194 8.754847 10 7 0 -0.122720 9.220237 15.902972 11 6 0 4.905665 7.613251 1.412709 12 6 0 4.687130 6.043341 2.778702 13 6 0 4.449091 7.450897 4.843730 14 6 0 2.954410 7.237843 5.173908 15 6 0 2.061253 8.032316 4.163084 16 6 0 1.374758 7.351391 3.160715 17 6 0 0.640215 8.087288 2.249991 18 6 0 0.507052 9.472535 2.353279 19 6 0 1.222854 10.145083 3.325038 20 6 0 1.997437 9.422224 4.183904 21 6 0 2.608165 7.775661 6.493482 22 6 0 2.232246 7.075435 7.620601 23 6 0 1.778843 5.500163 9.387477 24 6 0 1.658236 6.847784 9.747336 25 6 0 1.278438 7.341203 11.076928 26 6 0 1.105869 6.464759 12.152395 27 6 0 0.744859 6.945829 13.396152 28 6 0 0.553761 8.319516 13.574707 29 6 0 0.725129 9.206115 12.506680 30 6 0 1.085048 8.713444 11.268377 31 6 0 0.180878 8.820840 14.857702 32 1 0 5.032035 8.152827 0.489542 33 1 0 4.585781 5.095940 3.275854 34 1 0 1.436364 6.281417 3.043433 35 1 0 -0.192455 9.968863 1.688995 36 1 0 2.642728 8.850152 6.607873 37 1 0 1.618507 4.632386 10.003737 38 1 0 1.255688 5.403414 12.031390 39 1 0 0.613180 6.266366 14.223515 40 1 0 0.576028 10.265122 12.649698 41 1 0 1.218310 9.387341 10.436851 42 1 0 4.749585 8.466805 5.061994 43 1 0 5.028879 6.757247 5.445547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.193724 0.000000 3 F 5.481045 5.429435 0.000000 4 O 2.803289 4.962396 4.221734 0.000000 5 H 2.784591 4.551641 4.526255 0.960762 0.000000 6 N 6.879146 4.968460 5.639739 4.168590 4.698898 7 N 6.512090 5.065031 3.736975 4.031226 4.671982 8 N 5.338226 5.181159 3.821785 2.876982 3.641828 9 N 2.598750 7.734735 4.435310 4.205887 4.247606 10 N 9.311791 14.749066 11.215394 11.697593 11.598074 11 C 7.281118 4.909461 4.915719 4.600932 5.153213 12 C 5.623435 5.112857 5.024205 3.008140 3.674008 13 C 4.259337 5.708472 3.114806 2.341612 3.194693 14 C 3.318038 4.902328 2.837616 1.407000 1.958434 15 C 4.522768 3.607545 2.356748 2.469300 2.553236 16 C 5.114593 2.341900 3.625437 2.802807 2.576730 17 C 6.380254 1.349554 4.081774 4.184053 3.890722 18 C 7.042965 2.376201 3.619096 5.063394 4.856246 19 C 6.641536 3.626672 2.366707 4.888947 4.851194 20 C 5.459363 4.062768 1.371443 3.762617 3.875368 21 C 2.800101 5.853084 2.687557 2.395856 2.694633 22 C 1.763931 6.744846 3.949824 2.871218 2.977044 23 C 1.677756 8.534126 6.343148 4.432115 4.348791 24 C 2.555041 8.661996 5.762441 4.899398 4.859421 25 C 3.981662 9.895394 6.736785 6.355804 6.292151 26 C 4.656434 10.985437 8.092472 7.290060 7.193405 27 C 6.031338 12.163663 9.092463 8.627615 8.523188 28 C 6.735852 12.355213 8.932347 9.118537 9.031207 29 C 6.300558 11.405842 7.731863 8.401415 8.342419 30 C 4.998759 10.144880 6.536267 7.022900 6.979837 31 C 8.156669 13.666178 10.171889 10.540712 10.446018 32 H 8.311580 5.141457 5.479464 5.616495 6.108713 33 H 5.092463 5.519414 5.597171 2.674925 3.327391 34 H 4.893952 2.553748 4.517170 2.465747 2.130986 35 H 8.031307 2.589639 4.529855 6.097891 5.827969 36 H 3.744699 6.128991 1.941279 3.371223 3.659350 37 H 2.404647 9.314865 7.411195 5.199030 5.069053 38 H 4.361380 11.025894 8.490873 7.126836 7.016985 39 H 6.709202 13.024739 10.116295 9.402129 9.281775 40 H 7.133879 11.748913 7.864382 9.032825 8.986656 41 H 4.961875 9.459102 5.599468 6.603598 6.592617 42 H 4.868823 6.168549 2.537714 3.289934 4.066325 43 H 3.926929 6.571926 4.016708 2.472992 3.419669 6 7 8 9 10 6 N 0.000000 7 N 2.253844 0.000000 8 N 2.182840 1.352286 0.000000 9 N 7.967500 6.856472 6.017521 0.000000 10 N 15.530374 14.254287 13.508423 7.583972 0.000000 11 C 1.358274 1.317033 2.083016 7.930339 15.421893 12 C 1.320411 2.203288 1.341712 6.796734 14.334357 13 C 3.585248 2.431609 1.441017 4.670106 12.097059 14 C 4.252691 3.356498 2.454915 3.759570 11.336288 15 C 4.239954 3.197448 2.853674 4.605745 12.000244 16 C 3.991085 3.611869 3.337692 5.630924 12.965344 17 C 4.633029 4.202470 4.319868 6.638507 13.721134 18 C 5.454438 4.500505 4.886604 6.787087 13.566667 19 C 5.611325 4.149695 4.551201 5.991510 12.683467 20 C 5.030657 3.467424 3.569071 4.882879 11.911021 21 C 5.685509 4.528737 3.738788 2.367699 9.903687 22 C 6.713065 5.792996 4.850502 1.337731 8.873765 23 C 8.505425 7.950177 6.836898 2.299649 7.739933 24 C 8.870226 7.965023 7.005829 1.336775 6.833169 25 C 10.285893 9.258373 8.363541 2.434088 5.365139 26 C 11.301187 10.428411 9.448001 3.705871 4.813410 27 C 12.611477 11.639463 10.710313 4.845489 3.494248 28 C 12.988691 11.803534 11.000489 5.044321 2.586453 29 C 12.125336 10.792022 10.093612 4.210316 3.500549 30 C 10.759769 9.479330 8.747379 2.830334 4.816120 31 C 14.388237 13.147856 12.379181 6.440081 1.159431 32 H 2.148556 2.094460 3.121100 8.846549 16.287562 33 H 2.150217 3.223499 2.121521 6.633115 14.093400 34 H 3.732937 3.940809 3.413586 5.905704 13.282889 35 H 6.245558 5.385021 5.883600 7.711122 14.233849 36 H 6.143751 4.630363 4.113484 2.540247 9.704820 37 H 9.248634 8.859073 7.689285 3.331530 7.673410 38 H 11.169002 10.499233 9.424547 4.058468 5.608680 39 H 13.418898 12.544900 11.564482 5.802057 3.476705 40 H 12.601834 11.124708 10.538222 4.846869 3.487668 41 H 10.147607 8.729839 8.107791 2.475956 5.630699 42 H 4.205329 2.501726 2.049863 4.719942 11.909401 43 H 3.998165 3.235903 2.077091 4.645616 11.914824 11 12 13 14 15 11 C 0.000000 12 C 2.092441 0.000000 13 C 3.465072 2.510422 0.000000 14 C 4.253815 3.188442 1.545471 0.000000 15 C 3.978801 3.573201 2.550117 1.565465 0.000000 16 C 3.948595 3.581722 3.506274 2.561471 1.392723 17 C 4.372622 4.564512 4.651882 3.824440 2.383756 18 C 4.867177 5.423413 5.082228 4.351937 2.786605 19 C 4.861098 5.396663 4.469191 3.855989 2.422605 20 C 4.405644 4.541573 3.214360 2.582136 1.391528 21 C 5.578453 4.595936 2.493223 1.466428 2.407435 22 C 6.780438 5.525908 3.573008 2.556209 3.591557 23 C 8.822645 7.240793 5.619717 4.706979 5.812558 24 C 8.977624 7.640889 5.674325 4.769534 5.722710 25 C 10.326079 9.064446 6.994128 6.137199 6.992258 26 C 11.449818 10.043364 8.097295 7.260444 8.197505 27 C 12.702781 11.361612 9.333828 8.518960 9.389510 28 C 12.936463 11.782166 9.599899 8.803781 9.535915 29 C 11.962035 10.969693 8.698821 7.912859 8.531039 30 C 10.627404 9.600991 7.361174 6.543276 7.204311 31 C 14.302087 13.187989 10.971509 10.196775 10.887260 32 H 1.076731 3.131955 4.448762 5.205478 4.725990 33 H 3.148093 1.074710 2.832445 3.294196 3.972748 34 H 4.058213 3.270205 3.699361 2.785343 2.170196 35 H 5.622817 6.356691 6.151134 5.431928 3.866591 36 H 5.800046 5.169170 2.886704 2.180124 2.642718 37 H 9.669370 7.975486 6.525479 5.648034 6.772649 38 H 11.443867 9.889214 8.127267 7.299031 8.334885 39 H 13.577786 12.150332 10.202828 9.397900 10.316384 40 H 12.330778 11.496137 9.157162 8.408838 8.900221 41 H 9.908537 9.047778 6.743200 5.944153 6.473546 42 H 3.751025 3.330240 1.081667 2.178423 2.867743 43 H 4.124525 2.781820 1.086043 2.146668 3.475244 16 17 18 19 20 16 C 0.000000 17 C 1.382214 0.000000 18 C 2.429839 1.395461 0.000000 19 C 2.802640 2.393682 1.381668 0.000000 20 C 2.392278 2.713692 2.361136 1.363875 0.000000 21 C 3.578915 4.687980 4.943212 4.191931 2.901433 22 C 4.549947 5.692263 6.038797 5.375265 4.168146 23 C 6.508678 7.676808 8.177844 7.657517 6.519779 24 C 6.611925 7.667001 7.930108 7.232403 6.139591 25 C 7.916805 8.881373 9.013305 8.243581 7.236117 26 C 9.039288 10.045249 10.267812 9.564554 8.546247 27 C 10.262817 11.204944 11.330747 10.577856 9.621174 28 C 10.491069 11.327427 11.280607 10.432454 9.564902 29 C 9.550345 10.317880 10.159237 9.242940 8.422237 30 C 8.226378 9.051034 8.966006 8.072497 7.178062 31 C 11.849225 12.637383 12.525641 11.655113 10.843962 32 H 4.599254 4.731972 5.068591 5.149658 4.946561 33 H 3.925683 5.056486 6.053244 6.066758 5.122579 34 H 1.078144 2.127104 3.394579 3.879793 3.388236 35 H 3.387222 2.132693 1.084861 2.170435 3.364374 36 H 3.966979 4.856248 4.801046 3.803931 2.572798 37 H 7.367452 8.544821 9.120959 8.668990 7.546959 38 H 9.082823 10.161582 10.525400 9.913883 8.847828 39 H 11.141940 12.111224 12.296068 11.584168 10.614584 40 H 9.958343 10.625487 10.327110 9.347838 8.625575 41 H 7.557229 8.309573 8.115250 7.152068 6.301397 42 H 4.030938 4.993827 5.133003 4.274514 3.042727 43 H 4.350410 5.589361 6.114069 5.519042 4.228888 21 22 23 24 25 21 C 0.000000 22 C 1.379140 0.000000 23 C 3.773708 2.410167 0.000000 24 C 3.514382 2.214569 1.400045 0.000000 25 C 4.792171 3.595355 2.548348 1.468170 0.000000 26 C 5.999887 4.709438 3.004682 2.497224 1.398057 27 C 7.197734 5.965409 4.385037 3.762676 2.412432 28 C 7.393247 6.310026 5.194466 4.246720 2.778697 29 C 6.461468 5.539402 4.957199 3.747852 2.414175 30 C 5.098915 4.159976 3.787388 2.474429 1.398963 31 C 8.771789 7.722058 6.595737 5.673745 4.205736 32 H 6.485730 7.736381 9.838350 9.939437 11.262369 33 H 4.630875 5.323002 6.737524 7.315706 8.765642 34 H 3.938111 4.713211 6.401135 6.731441 8.104636 35 H 5.978018 7.031006 9.117122 8.837593 9.859078 36 H 1.081115 2.084163 4.437896 3.851614 4.910262 37 H 4.814716 3.467636 1.076347 2.230540 2.933441 38 H 6.174559 4.817093 2.696911 2.732243 2.160218 39 H 8.124737 6.846491 5.033200 4.633181 3.390996 40 H 6.944493 6.181341 5.898617 4.612275 3.393566 41 H 4.481000 3.782094 4.065160 2.668017 2.144760 42 H 2.666931 3.849594 6.027941 5.842097 7.035288 43 H 2.827577 3.557142 5.261350 5.465786 6.791116 26 27 28 29 30 26 C 0.000000 27 C 1.381553 0.000000 28 C 2.401649 1.398362 0.000000 29 C 2.790253 2.429083 1.398609 0.000000 30 C 2.416300 2.787045 2.399293 1.380457 0.000000 31 C 3.704782 2.443332 1.427040 2.443757 3.703014 32 H 12.421211 13.653472 13.831278 12.808999 11.492444 33 H 9.632052 10.981585 11.520200 10.816946 9.445734 34 H 9.116799 10.397038 10.762925 9.930395 8.584164 35 H 11.110676 12.127441 12.022784 10.883293 9.745391 36 H 6.228464 7.301307 7.292609 6.212876 4.915827 37 H 2.870039 4.198066 5.242179 5.289787 4.305685 38 H 1.078676 2.121925 3.373156 3.868841 3.401118 39 H 2.138140 1.078675 2.154045 3.406198 3.865707 40 H 3.869211 3.406377 2.154419 1.078972 2.138891 41 H 3.390754 3.865565 3.380535 2.135477 1.078578 42 H 8.219406 9.370666 9.491729 8.495068 7.211716 43 H 7.775433 9.033300 9.410133 8.624315 7.299716 31 32 33 34 35 31 C 0.000000 32 H 15.179722 0.000000 33 H 12.938982 4.160197 0.000000 34 H 12.149150 4.790969 3.373160 0.000000 35 H 13.223924 5.659679 7.006785 4.252623 0.000000 36 H 8.609369 6.605227 5.382557 4.556198 5.786634 37 H 6.570457 10.703531 7.367768 7.155299 10.044526 38 H 4.563119 12.451278 9.372485 9.032547 11.397613 39 H 2.667287 14.550156 11.704817 11.210356 13.094721 40 H 2.667840 13.122011 11.430989 10.435056 10.991604 41 H 4.576146 10.724620 9.001992 8.022277 8.879944 42 H 10.814542 4.591914 3.818358 4.452857 6.169040 43 H 10.786574 5.148751 2.768365 4.347727 7.189471 36 37 38 39 40 36 H 0.000000 37 H 5.510941 0.000000 38 H 6.574072 2.199431 0.000000 39 H 8.294156 4.635418 2.441908 0.000000 40 H 6.540416 6.309959 4.947772 4.297480 0.000000 41 H 4.120511 4.791382 4.291343 4.944238 2.465709 42 H 2.641126 6.994801 8.376405 10.290056 8.844534 43 H 3.380084 6.076411 7.709939 9.838297 9.166944 41 42 43 41 H 0.000000 42 H 6.496643 0.000000 43 H 6.808152 1.774178 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3411849 0.0587410 0.0556546 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2824.3095953130 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2824.2743525024 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-88315.chk" B after Tr= 0.046551 -0.010015 0.008455 Rot= 0.999998 -0.000100 0.000174 -0.001896 Ang= -0.22 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= 36687027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3065. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1698 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3065. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2826 1305. Error on total polarization charges = 0.00850 SCF Done: E(RPW6B95D3) = -1756.79735308 A.U. after 15 cycles NFock= 15 Conv=0.53D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000404208 -0.000537917 -0.001988517 2 9 -0.000084646 0.001570169 0.002144566 3 9 0.004538760 0.005324685 -0.004196649 4 8 0.004363358 0.000226129 -0.000324393 5 1 -0.004725603 0.000879488 -0.001197626 6 7 -0.000354567 -0.001475844 0.001155405 7 7 -0.000502452 0.002394261 0.001890968 8 7 0.000948725 0.002618499 0.000092384 9 7 -0.000526733 -0.001775921 0.001546404 10 7 0.000362393 -0.000183326 -0.001271136 11 6 -0.000403171 -0.003638986 0.004147939 12 6 0.001026842 0.000766149 -0.005132189 13 6 -0.001828274 -0.000082067 -0.003959171 14 6 -0.001805218 0.003401816 -0.000436130 15 6 0.001042732 0.001208611 0.001599854 16 6 -0.000126075 -0.000536081 0.000482846 17 6 -0.000102350 0.001070208 -0.002527920 18 6 0.001226827 -0.001736644 -0.000780447 19 6 -0.001579612 -0.001450310 -0.000671957 20 6 -0.001087711 -0.002512749 -0.000553844 21 6 -0.000193020 -0.003024395 0.005902273 22 6 0.001730027 0.001436196 -0.002939919 23 6 -0.000940847 0.000306126 0.002448830 24 6 -0.000153234 0.000044999 0.000488931 25 6 0.000162754 -0.000624376 -0.000391048 26 6 -0.000238668 0.002287195 -0.000326794 27 6 0.000142534 0.001603902 -0.001233681 28 6 -0.000243310 0.000539233 0.000758817 29 6 0.000175930 -0.002530996 0.000310724 30 6 0.000277906 -0.001279459 -0.000279513 31 6 -0.000642026 0.000132820 0.002393285 32 1 -0.000117065 0.000071611 -0.000150336 33 1 -0.000303403 -0.001102204 -0.000258062 34 1 0.000773323 -0.001060128 0.000312604 35 1 -0.000281741 0.000149288 -0.000228455 36 1 -0.001129838 -0.003434924 0.001447526 37 1 -0.000271258 -0.000144388 0.000895732 38 1 0.000301357 -0.001029761 -0.000469204 39 1 -0.000238008 0.000033684 0.001033236 40 1 -0.000213536 0.000542907 0.000619029 41 1 0.000322823 -0.000054208 -0.001104808 42 1 -0.000460503 0.002417566 -0.000177345 43 1 0.000752371 -0.000810856 0.000927793 ------------------------------------------------------------------- Cartesian Forces: Max 0.005902273 RMS 0.001753802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013904043 RMS 0.002358161 Search for a local minimum. Step number 3 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 2.26D-03 DEPred=-8.66D-04 R=-2.61D+00 Trust test=-2.61D+00 RLast= 4.31D-01 DXMaxT set to 1.92D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00917 0.01184 0.01202 0.01217 Eigenvalues --- 0.01456 0.01542 0.01604 0.01654 0.01716 Eigenvalues --- 0.01723 0.01734 0.01841 0.01873 0.01990 Eigenvalues --- 0.02085 0.02122 0.02124 0.02136 0.02183 Eigenvalues --- 0.02191 0.02225 0.02225 0.02227 0.02253 Eigenvalues --- 0.02256 0.02259 0.02266 0.02272 0.02286 Eigenvalues --- 0.02340 0.02359 0.02490 0.02500 0.02550 Eigenvalues --- 0.02586 0.03331 0.04563 0.05522 0.06224 Eigenvalues --- 0.07065 0.07654 0.09134 0.11235 0.12635 Eigenvalues --- 0.15986 0.15989 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16014 0.16142 Eigenvalues --- 0.16363 0.17013 0.19529 0.22002 0.22041 Eigenvalues --- 0.22128 0.22976 0.23465 0.23538 0.23655 Eigenvalues --- 0.23797 0.24068 0.24513 0.24869 0.24968 Eigenvalues --- 0.24982 0.24983 0.24997 0.24999 0.25000 Eigenvalues --- 0.26300 0.27735 0.27883 0.28381 0.32701 Eigenvalues --- 0.34767 0.34925 0.35448 0.35508 0.35791 Eigenvalues --- 0.35873 0.35894 0.35950 0.35959 0.35971 Eigenvalues --- 0.36024 0.36294 0.36312 0.36363 0.38010 Eigenvalues --- 0.40092 0.41283 0.42129 0.42655 0.42958 Eigenvalues --- 0.43709 0.44327 0.45044 0.46077 0.46243 Eigenvalues --- 0.46913 0.47068 0.47280 0.47547 0.47974 Eigenvalues --- 0.48918 0.49049 0.52020 0.52279 0.52636 Eigenvalues --- 0.54202 0.54237 0.54527 0.56286 0.57364 Eigenvalues --- 0.60335 0.63931 1.28792 RFO step: Lambda=-6.20160516D-04 EMin= 2.27719309D-03 Quartic linear search produced a step of -0.78818. Iteration 1 RMS(Cart)= 0.09418335 RMS(Int)= 0.00442478 Iteration 2 RMS(Cart)= 0.00745192 RMS(Int)= 0.00004308 Iteration 3 RMS(Cart)= 0.00004243 RMS(Int)= 0.00003802 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33335 0.00124 0.00976 -0.00796 0.00181 3.33515 R2 3.17050 0.00319 0.01835 -0.01208 0.00627 3.17677 R3 2.55029 -0.00230 -0.01042 0.00741 -0.00301 2.54728 R4 2.59165 0.00229 -0.01448 0.01394 -0.00054 2.59111 R5 1.81558 0.00448 0.00668 -0.00255 0.00412 1.81970 R6 2.65884 -0.00094 0.00660 -0.00811 -0.00151 2.65733 R7 2.56677 -0.00079 -0.00061 -0.00029 -0.00089 2.56588 R8 2.49521 -0.00421 -0.00585 0.00081 -0.00505 2.49017 R9 2.55545 -0.00253 0.00072 -0.00373 -0.00302 2.55243 R10 2.48883 0.00024 -0.00080 0.00068 -0.00011 2.48872 R11 2.53547 0.00287 0.00513 -0.00118 0.00394 2.53941 R12 2.72313 -0.00158 -0.00447 0.00208 -0.00240 2.72073 R13 2.52795 0.00141 -0.00473 0.00547 0.00073 2.52868 R14 2.52614 0.00043 0.00675 -0.00548 0.00127 2.52741 R15 2.19101 -0.00130 -0.00078 0.00020 -0.00059 2.19042 R16 2.03473 0.00015 0.00086 -0.00084 0.00002 2.03474 R17 2.03091 0.00088 0.00212 -0.00101 0.00111 2.03202 R18 2.92052 -0.00073 -0.00331 0.00344 0.00013 2.92065 R19 2.04405 0.00211 0.00313 -0.00189 0.00125 2.04530 R20 2.05232 0.00143 0.00325 -0.00056 0.00269 2.05501 R21 2.95830 0.00141 0.00086 -0.00145 -0.00059 2.95771 R22 2.77115 0.00446 0.00124 0.00128 0.00252 2.77366 R23 2.63186 0.00122 0.00118 0.00090 0.00213 2.63399 R24 2.62961 0.00314 -0.00028 0.00070 0.00038 2.62998 R25 2.61201 0.00031 0.00153 -0.00129 0.00032 2.61232 R26 2.03740 0.00106 0.00158 -0.00063 0.00094 2.03834 R27 2.63704 -0.00356 0.00217 -0.00601 -0.00381 2.63323 R28 2.61097 -0.00126 -0.01485 0.01212 -0.00278 2.60819 R29 2.05009 0.00039 -0.00035 0.00077 0.00042 2.05051 R30 2.57735 0.00123 -0.00671 0.00693 0.00015 2.57750 R31 2.60620 0.00091 0.00588 -0.00439 0.00149 2.60769 R32 2.04301 -0.00330 -0.00065 -0.00086 -0.00152 2.04149 R33 2.64570 -0.00081 -0.01127 0.00913 -0.00215 2.64355 R34 2.03400 0.00067 0.00097 0.00007 0.00104 2.03504 R35 2.77444 -0.00019 0.00011 -0.00032 -0.00021 2.77423 R36 2.64194 -0.00077 -0.00100 0.00007 -0.00092 2.64102 R37 2.64366 -0.00146 -0.00105 -0.00092 -0.00197 2.64168 R38 2.61076 0.00111 0.00006 0.00138 0.00143 2.61219 R39 2.03840 0.00111 0.00283 -0.00101 0.00182 2.04023 R40 2.64252 -0.00114 -0.00054 -0.00092 -0.00146 2.64106 R41 2.03840 0.00080 0.00201 -0.00067 0.00133 2.03973 R42 2.64299 -0.00063 -0.00091 0.00001 -0.00090 2.64209 R43 2.69671 0.00106 0.00081 0.00070 0.00151 2.69823 R44 2.60869 0.00146 0.00114 0.00069 0.00183 2.61052 R45 2.03896 0.00065 0.00188 -0.00081 0.00108 2.04004 R46 2.03822 0.00086 0.00162 -0.00018 0.00144 2.03966 A1 1.55096 0.00106 -0.00056 0.00293 0.00236 1.55332 A2 1.92304 -0.00324 -0.01677 0.00575 -0.01102 1.91202 A3 1.79283 -0.00186 -0.00080 -0.00681 -0.00761 1.78522 A4 1.79033 -0.00297 -0.00154 -0.00782 -0.00938 1.78095 A5 1.91532 0.00080 -0.00201 0.00527 0.00329 1.91861 A6 2.11192 -0.00162 -0.00528 -0.00141 -0.00662 2.10530 A7 2.24882 0.00081 0.00518 -0.00197 0.00329 2.25211 A8 1.95117 0.00211 0.00404 0.00068 0.00470 1.95586 A9 2.00352 0.00335 0.00270 0.00865 0.01136 2.01488 A10 2.15451 -0.00169 -0.00184 -0.00382 -0.00566 2.14885 A11 2.12510 -0.00166 -0.00083 -0.00486 -0.00570 2.11941 A12 1.92264 0.00068 0.00161 0.00074 0.00233 1.92498 A13 2.22406 -0.00108 -0.00277 -0.00180 -0.00455 2.21950 A14 2.13644 0.00040 0.00119 0.00102 0.00223 2.13867 A15 1.92901 0.00107 0.00383 -0.00029 0.00352 1.93253 A16 1.88228 -0.00021 -0.00107 -0.00505 -0.00612 1.87616 A17 1.91570 -0.00029 0.00165 0.00069 0.00233 1.91803 A18 1.93376 -0.00114 -0.00431 0.00007 -0.00424 1.92952 A19 1.88586 0.00008 -0.00154 0.00420 0.00266 1.88851 A20 1.91744 0.00050 0.00150 0.00039 0.00191 1.91935 A21 1.83008 0.00457 0.00020 0.00027 0.00055 1.83063 A22 1.95891 -0.00382 -0.01258 0.00356 -0.00896 1.94995 A23 1.97162 -0.00576 -0.00661 -0.00870 -0.01527 1.95635 A24 1.92184 -0.00549 -0.00700 0.00572 -0.00124 1.92059 A25 1.94985 0.00019 0.01569 -0.00668 0.00895 1.95880 A26 1.83402 0.00976 0.00977 0.00589 0.01562 1.84965 A27 2.09189 -0.01168 -0.00152 -0.00587 -0.00733 2.08456 A28 2.12165 0.01390 -0.00663 0.01484 0.00828 2.12992 A29 2.06748 -0.00232 0.00645 -0.00831 -0.00176 2.06571 A30 2.06674 0.00227 0.00763 -0.00392 0.00389 2.07063 A31 2.13570 -0.00190 -0.00330 0.00318 -0.00012 2.13559 A32 2.07952 -0.00034 -0.00529 0.00146 -0.00384 2.07568 A33 2.05985 0.00086 0.00557 -0.00300 0.00250 2.06236 A34 2.09270 -0.00076 -0.00050 -0.00125 -0.00182 2.09088 A35 2.12993 -0.00012 -0.00562 0.00409 -0.00144 2.12849 A36 2.07810 -0.00061 -0.01955 0.01600 -0.00354 2.07456 A37 2.06050 0.00029 0.01070 -0.00922 0.00151 2.06201 A38 2.14362 0.00033 0.00815 -0.00655 0.00164 2.14526 A39 2.07047 0.00289 0.04277 -0.03374 0.00884 2.07931 A40 2.04329 0.00693 0.01377 -0.00728 0.00655 2.04984 A41 2.09125 -0.00485 0.01817 -0.01951 -0.00128 2.08997 A42 2.14839 -0.00218 -0.03293 0.02671 -0.00633 2.14206 A43 2.23137 -0.00376 -0.00002 -0.00571 -0.00573 2.22563 A44 2.03999 0.00394 0.00367 0.00085 0.00452 2.04452 A45 2.01181 -0.00018 -0.00372 0.00485 0.00114 2.01295 A46 1.97419 -0.00232 -0.00370 -0.00097 -0.00467 1.96951 A47 2.19082 0.00051 0.00028 -0.00093 -0.00065 2.19017 A48 2.11629 0.00182 0.00379 0.00194 0.00573 2.12202 A49 1.95325 -0.00083 -0.00336 0.00123 -0.00216 1.95109 A50 2.09538 0.00110 0.00406 -0.00076 0.00330 2.09868 A51 2.23450 -0.00026 -0.00074 -0.00035 -0.00109 2.23341 A52 1.99519 -0.00002 0.00354 -0.00381 -0.00029 1.99490 A53 2.10019 -0.00037 -0.00587 0.00444 -0.00142 2.09877 A54 2.18775 0.00040 0.00235 -0.00071 0.00164 2.18938 A55 2.11518 0.00153 0.00421 0.00003 0.00425 2.11943 A56 2.08214 -0.00067 -0.00036 -0.00150 -0.00186 2.08029 A57 2.08586 -0.00085 -0.00385 0.00146 -0.00239 2.08347 A58 2.10191 0.00061 0.00258 -0.00105 0.00153 2.10344 A59 2.10993 -0.00069 -0.00401 0.00174 -0.00226 2.10767 A60 2.07134 0.00008 0.00142 -0.00069 0.00073 2.07206 A61 2.08602 0.00067 0.00264 -0.00089 0.00175 2.08777 A62 2.09795 0.00038 0.00220 -0.00033 0.00187 2.09982 A63 2.09921 -0.00104 -0.00484 0.00122 -0.00361 2.09560 A64 2.10421 -0.00159 -0.00619 0.00209 -0.00410 2.10011 A65 2.08934 0.00050 0.00207 -0.00040 0.00168 2.09101 A66 2.08964 0.00109 0.00412 -0.00169 0.00242 2.09206 A67 2.08370 0.00114 0.00450 -0.00148 0.00303 2.08673 A68 2.09906 -0.00113 -0.00520 0.00152 -0.00369 2.09537 A69 2.10043 -0.00000 0.00070 -0.00004 0.00066 2.10109 A70 2.10467 0.00003 0.00032 -0.00014 0.00018 2.10485 A71 2.08321 -0.00080 -0.00510 0.00205 -0.00305 2.08016 A72 2.09530 0.00077 0.00479 -0.00191 0.00287 2.09817 A73 3.13434 0.00062 0.00717 -0.00879 -0.00163 3.13271 A74 3.14079 0.00004 0.00057 -0.00071 -0.00014 3.14065 D1 -0.00511 0.00001 -0.00276 0.01326 0.01050 0.00539 D2 3.07093 0.00034 0.00414 0.01404 0.01817 3.08910 D3 0.00232 -0.00007 0.00122 -0.01407 -0.01287 -0.01055 D4 3.13435 0.00001 -0.00236 -0.00159 -0.00394 3.13041 D5 -2.88278 0.00257 0.00622 -0.00192 0.00432 -2.87846 D6 -0.79668 -0.00327 -0.00865 0.00706 -0.00160 -0.79828 D7 1.27313 0.00262 -0.00938 0.01112 0.00173 1.27486 D8 0.00459 -0.00007 -0.00184 0.00508 0.00324 0.00783 D9 3.13500 0.00013 0.00111 0.00217 0.00328 3.13828 D10 -0.01239 0.00006 -0.00013 -0.00203 -0.00214 -0.01453 D11 3.13910 -0.00021 -0.00533 0.00218 -0.00313 3.13598 D12 -0.01244 -0.00002 -0.00281 0.00417 0.00133 -0.01111 D13 -3.03682 0.00005 0.01253 -0.01124 0.00137 -3.03545 D14 0.00481 0.00007 0.00294 -0.00581 -0.00286 0.00195 D15 -3.12581 -0.00012 0.00006 -0.00296 -0.00290 -3.12871 D16 0.01639 0.00001 0.00195 -0.00126 0.00068 0.01707 D17 -3.13451 0.00026 0.00682 -0.00524 0.00157 -3.13295 D18 3.02892 -0.00027 -0.01609 0.01582 -0.00023 3.02870 D19 -0.12198 -0.00003 -0.01121 0.01184 0.00066 -0.12132 D20 1.76528 -0.00067 -0.02026 0.00909 -0.01117 1.75411 D21 -0.35097 0.00022 -0.01660 0.01238 -0.00422 -0.35519 D22 -2.43952 -0.00008 -0.01873 0.01453 -0.00421 -2.44372 D23 -1.23451 -0.00053 -0.00082 -0.01009 -0.01091 -1.24542 D24 2.93243 0.00036 0.00284 -0.00680 -0.00396 2.92847 D25 0.84388 0.00005 0.00071 -0.00466 -0.00394 0.83994 D26 0.00651 0.00007 0.00356 -0.00849 -0.00493 0.00158 D27 -3.07267 -0.00020 -0.00288 -0.00912 -0.01202 -3.08469 D28 -0.00477 -0.00013 -0.00268 -0.00245 -0.00513 -0.00990 D29 -3.13605 -0.00014 -0.00463 0.00547 0.00082 -3.13523 D30 1.23524 -0.00027 -0.02859 0.05699 0.02841 1.26365 D31 -0.87551 0.00450 -0.01021 0.04957 0.03937 -0.83613 D32 -2.90652 -0.00424 -0.02748 0.04275 0.01525 -2.89127 D33 -2.96250 -0.00057 -0.03024 0.05054 0.02032 -2.94218 D34 1.20994 0.00419 -0.01185 0.04312 0.03128 1.24122 D35 -0.82107 -0.00454 -0.02913 0.03630 0.00715 -0.81392 D36 -0.86115 -0.00060 -0.03194 0.05371 0.02178 -0.83937 D37 -2.97190 0.00417 -0.01355 0.04629 0.03275 -2.93915 D38 1.28028 -0.00457 -0.03083 0.03948 0.00862 1.28890 D39 -0.18836 0.00268 0.11349 0.01626 0.12973 -0.05863 D40 3.02514 0.00433 0.13636 0.00579 0.14224 -3.11581 D41 1.84327 0.00251 0.10189 0.02242 0.12420 1.96747 D42 -1.22641 0.00416 0.12476 0.01195 0.13670 -1.08970 D43 -2.33763 0.00553 0.12258 0.02095 0.14350 -2.19413 D44 0.87588 0.00718 0.14545 0.01048 0.15600 1.03188 D45 0.09428 0.00133 0.00521 -0.01205 -0.00681 0.08747 D46 -3.04086 0.00134 0.01313 -0.01162 0.00153 -3.03934 D47 -1.96414 -0.00076 -0.00139 -0.00190 -0.00331 -1.96745 D48 1.18390 -0.00075 0.00653 -0.00148 0.00503 1.18893 D49 2.23537 -0.00020 -0.00768 -0.00880 -0.01648 2.21888 D50 -0.89978 -0.00020 0.00024 -0.00838 -0.00814 -0.90792 D51 -3.09450 -0.00025 0.01389 -0.00741 0.00644 -3.08806 D52 -0.00657 0.00042 -0.00365 0.00854 0.00485 -0.00173 D53 -0.02260 -0.00116 -0.00902 0.00368 -0.00518 -0.02778 D54 3.06532 -0.00050 -0.02656 0.01963 -0.00677 3.05855 D55 0.03280 0.00379 0.01492 0.00812 0.02312 0.05591 D56 -3.13295 -0.00120 -0.01192 0.00389 -0.00801 -3.14096 D57 -3.03786 0.00580 0.03792 -0.00228 0.03572 -3.00214 D58 0.07959 0.00081 0.01108 -0.00651 0.00459 0.08417 D59 3.11654 0.00119 0.01095 0.00876 0.01974 3.13628 D60 -0.06534 0.00042 -0.00215 0.00393 0.00183 -0.06351 D61 0.02685 0.00060 0.02786 -0.00673 0.02117 0.04802 D62 3.12815 -0.00017 0.01475 -0.01156 0.00326 3.13142 D63 -3.08296 -0.00027 -0.00515 -0.01135 -0.01645 -3.09941 D64 0.10448 -0.00056 0.00837 -0.01655 -0.00815 0.09633 D65 0.09966 0.00047 0.00801 -0.00640 0.00164 0.10131 D66 -2.99608 0.00018 0.02153 -0.01159 0.00995 -2.98613 D67 -0.04296 -0.00073 -0.00520 0.00295 -0.00221 -0.04517 D68 3.05049 -0.00043 -0.01937 0.00837 -0.01095 3.03954 D69 3.07094 -0.00497 -0.03202 -0.00091 -0.03278 3.03816 D70 -0.04586 0.00000 -0.00427 0.00324 -0.00106 -0.04692 D71 0.10106 -0.00035 -0.00551 0.00247 -0.00304 0.09803 D72 -3.11107 -0.00014 0.00167 0.00320 0.00488 -3.10619 D73 -3.04689 -0.00034 -0.01327 0.00204 -0.01124 -3.05812 D74 0.02416 -0.00014 -0.00609 0.00277 -0.00332 0.02084 D75 0.00084 0.00013 0.00051 0.01277 0.01328 0.01412 D76 3.13152 0.00013 0.00253 0.00443 0.00695 3.13847 D77 -3.13024 0.00003 0.00440 -0.00094 0.00347 -3.12677 D78 0.00044 0.00003 0.00642 -0.00928 -0.00286 -0.00242 D79 -3.05965 0.00001 0.00637 -0.01034 -0.00397 -3.06362 D80 0.08302 -0.00004 0.00499 -0.00890 -0.00390 0.07912 D81 0.09346 0.00001 0.00419 -0.00148 0.00271 0.09616 D82 -3.04706 -0.00004 0.00281 -0.00004 0.00277 -3.04429 D83 -3.13861 -0.00003 -0.00023 0.00072 0.00049 -3.13813 D84 0.00831 0.00001 0.00164 -0.00053 0.00111 0.00942 D85 0.00190 0.00001 0.00115 -0.00072 0.00042 0.00232 D86 -3.13436 0.00005 0.00302 -0.00198 0.00104 -3.13331 D87 3.13943 0.00002 -0.00001 -0.00097 -0.00097 3.13846 D88 -0.00048 0.00001 -0.00075 0.00001 -0.00073 -0.00121 D89 -0.00111 -0.00003 -0.00136 0.00045 -0.00091 -0.00202 D90 -3.14101 -0.00004 -0.00210 0.00143 -0.00067 3.14150 D91 -0.00130 0.00001 -0.00014 0.00043 0.00030 -0.00100 D92 -3.14106 0.00002 0.00061 -0.00031 0.00029 -3.14077 D93 3.13507 -0.00003 -0.00199 0.00167 -0.00032 3.13475 D94 -0.00468 -0.00002 -0.00125 0.00092 -0.00033 -0.00501 D95 -0.00009 -0.00002 -0.00069 0.00013 -0.00055 -0.00064 D96 -3.14155 0.00001 0.00008 -0.00025 -0.00017 3.14147 D97 3.13967 -0.00003 -0.00142 0.00088 -0.00054 3.13913 D98 -0.00179 -0.00000 -0.00065 0.00050 -0.00015 -0.00195 D99 0.00087 0.00000 0.00047 -0.00040 0.00007 0.00094 D100 3.14113 0.00002 0.00080 -0.00046 0.00033 3.14147 D101 -3.14086 -0.00002 -0.00029 -0.00002 -0.00031 -3.14117 D102 -0.00059 -0.00000 0.00003 -0.00008 -0.00005 -0.00064 D103 -0.00026 0.00002 0.00056 0.00010 0.00066 0.00040 D104 3.13963 0.00003 0.00130 -0.00088 0.00042 3.14005 D105 -3.14052 0.00001 0.00024 0.00016 0.00040 -3.14012 D106 -0.00063 0.00001 0.00098 -0.00082 0.00016 -0.00047 Item Value Threshold Converged? Maximum Force 0.013904 0.000002 NO RMS Force 0.002358 0.000001 NO Maximum Displacement 0.580305 0.000006 NO RMS Displacement 0.096484 0.000004 NO Predicted change in Energy=-6.497308D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.224376 5.334549 7.768892 2 9 0 -0.224304 7.320505 1.481823 3 9 0 3.062083 10.093740 4.796597 4 8 0 2.775357 5.875506 5.109418 5 1 0 1.830882 5.690623 5.077105 6 7 0 4.822514 6.320884 1.462540 7 7 0 4.831677 8.282202 2.588465 8 7 0 4.709596 7.241038 3.440185 9 7 0 1.929421 7.711302 8.770476 10 7 0 -0.160388 9.191267 15.910595 11 6 0 4.896570 7.676033 1.421089 12 6 0 4.693522 6.086451 2.752826 13 6 0 4.474326 7.464628 4.842872 14 6 0 2.980612 7.264556 5.185638 15 6 0 2.086663 8.039357 4.160821 16 6 0 1.280816 7.323974 3.276712 17 6 0 0.546944 8.022251 2.336064 18 6 0 0.533389 9.415078 2.296819 19 6 0 1.367958 10.113673 3.145586 20 6 0 2.140775 9.424154 4.033104 21 6 0 2.637522 7.801495 6.507872 22 6 0 2.255657 7.093617 7.629161 23 6 0 1.758968 5.499945 9.375768 24 6 0 1.657679 6.843676 9.751366 25 6 0 1.270476 7.328895 11.081719 26 6 0 1.070758 6.448847 12.148877 27 6 0 0.702377 6.926084 13.392793 28 6 0 0.530146 8.300013 13.582279 29 6 0 0.729292 9.189340 12.521991 30 6 0 1.096957 8.701316 11.283040 31 6 0 0.149532 8.797284 14.865472 32 1 0 5.011262 8.231241 0.505688 33 1 0 4.595579 5.129097 3.232563 34 1 0 1.248490 6.245849 3.268357 35 1 0 -0.173547 9.901543 1.632739 36 1 0 2.671554 8.874564 6.628025 37 1 0 1.577806 4.627543 9.980581 38 1 0 1.206021 5.385448 12.020388 39 1 0 0.549754 6.243448 14.214849 40 1 0 0.594932 10.249757 12.673226 41 1 0 1.252081 9.378221 10.456774 42 1 0 4.783335 8.477344 5.067267 43 1 0 5.055583 6.759666 5.432578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.033299 0.000000 3 F 5.673287 5.429447 0.000000 4 O 2.769298 4.923966 4.239525 0.000000 5 H 2.743600 4.450434 4.580609 0.962943 0.000000 6 N 6.891535 5.144899 5.333807 4.205822 4.734150 7 N 6.505652 5.264263 3.359908 4.046708 4.681280 8 N 5.343101 5.308942 3.562592 2.896947 3.656541 9 N 2.595982 7.610238 4.769764 4.181997 4.211157 10 N 9.319265 14.549684 11.606882 11.673829 11.557862 11 C 7.274461 5.133561 4.539242 4.620089 5.167858 12 C 5.641184 5.227175 4.785077 3.045880 3.708593 13 C 4.261584 5.778801 2.984762 2.341549 3.192140 14 C 3.312102 4.898251 2.856969 1.406200 1.952159 15 C 4.511444 3.610312 2.361386 2.460973 2.534079 16 C 5.002779 2.342441 3.626922 2.773179 2.492353 17 C 6.289129 1.347961 4.083040 4.155217 3.820771 18 C 7.032335 2.371825 3.619912 5.046356 4.825458 19 C 6.704360 3.620109 2.365649 4.878470 4.848550 20 C 5.539672 4.065461 1.371158 3.762187 3.889117 21 C 2.801194 5.803669 2.891902 2.384136 2.674611 22 C 1.764886 6.632606 4.204103 2.846574 2.943097 23 C 1.681074 8.340394 6.615879 4.401798 4.303490 24 C 2.555154 8.494385 6.089745 4.871779 4.817494 25 C 3.982734 9.715578 7.096265 6.328142 6.249271 26 C 4.664415 10.780678 8.444326 7.265560 7.152807 27 C 6.039679 11.953473 9.460276 8.603211 8.482367 28 C 6.742394 12.163457 9.317530 9.094426 8.991041 29 C 6.299733 11.237758 8.120441 8.373417 8.299449 30 C 4.995542 9.985802 6.919140 6.993986 6.936610 31 C 8.164371 13.470066 10.561533 10.517239 10.406267 32 H 8.301307 5.403095 5.067554 5.634102 6.121064 33 H 5.122801 5.576615 5.426370 2.718993 3.370638 34 H 4.694426 2.552589 4.520056 2.420327 1.979653 35 H 8.016224 2.585944 4.529485 6.082130 5.797693 36 H 3.746099 6.106103 2.234509 3.363227 3.639996 37 H 2.410286 9.095523 7.678286 5.169116 5.023770 38 H 4.372054 10.809794 8.820212 7.103835 6.978020 39 H 6.721668 12.801921 10.480459 9.380701 9.243661 40 H 7.132100 11.597377 8.255449 9.005526 8.945073 41 H 4.951904 9.325430 5.985455 6.571422 6.547842 42 H 4.870750 6.266589 2.376701 3.286840 4.059913 43 H 3.937646 6.618173 3.936313 2.466902 3.415833 6 7 8 9 10 6 N 0.000000 7 N 2.261540 0.000000 8 N 2.184151 1.350686 0.000000 9 N 7.981803 6.853195 6.030135 0.000000 10 N 15.550393 14.255745 13.528905 7.585440 0.000000 11 C 1.357804 1.316974 2.073868 7.925826 15.421237 12 C 1.317739 2.206224 1.343798 6.818541 14.364094 13 C 3.585531 2.424558 1.439748 4.686519 12.122555 14 C 4.259645 3.347738 2.456938 3.762400 11.340318 15 C 4.209365 3.172755 2.834855 4.623988 12.018041 16 C 4.103783 3.741723 3.433676 5.545463 12.852192 17 C 4.683823 4.300025 4.376877 6.588595 13.643123 18 C 5.354125 4.454632 4.845043 6.838128 13.633279 19 C 5.399245 3.957527 4.416488 6.142151 12.889226 20 C 4.840434 3.260673 3.422921 5.041947 12.100594 21 C 5.694012 4.517427 3.744103 2.372534 9.908126 22 C 6.724068 5.784223 4.857064 1.338120 8.878038 23 C 8.525164 7.952985 6.853375 2.299028 7.746855 24 C 8.887864 7.965599 7.021616 1.337446 6.837591 25 C 10.303479 9.258850 8.380233 2.433575 5.369715 26 C 11.326511 10.435860 9.471538 3.707383 4.815299 27 C 12.636167 11.645758 10.733657 4.846443 3.494960 28 C 13.008822 11.805399 11.020495 5.045592 2.586933 29 C 12.136472 10.785518 10.105340 4.206990 3.503452 30 C 10.769794 9.472034 8.757508 2.825969 4.820294 31 C 14.408605 13.149626 12.399728 6.441764 1.159119 32 H 2.144914 2.091126 3.111716 8.835995 16.278169 33 H 2.145889 3.226868 2.125183 6.666683 14.136935 34 H 4.005028 4.177106 3.605438 5.734505 13.057052 35 H 6.149041 5.346769 5.847241 7.756734 14.295518 36 H 6.150621 4.618990 4.121207 2.548340 9.710114 37 H 9.271060 8.864964 7.708129 3.331299 7.682054 38 H 11.199206 10.511791 9.451886 4.061383 5.611153 39 H 13.449307 12.556440 11.592794 5.805108 3.474117 40 H 12.609043 11.114120 10.546653 4.843146 3.488764 41 H 10.148475 8.713498 8.108913 2.465970 5.636860 42 H 4.200704 2.486941 2.044819 4.737658 11.938503 43 H 4.001007 3.233764 2.078716 4.671195 11.954408 11 12 13 14 15 11 C 0.000000 12 C 2.083632 0.000000 13 C 3.454213 2.513107 0.000000 14 C 4.244060 3.200088 1.545541 0.000000 15 C 3.941284 3.548522 2.548811 1.565155 0.000000 16 C 4.079333 3.667762 3.559655 2.556723 1.393848 17 C 4.458285 4.595120 4.692479 3.823207 2.387628 18 C 4.777922 5.347375 5.081105 4.354184 2.789225 19 C 4.622455 5.237572 4.421283 3.857452 2.418683 20 C 4.180067 4.392709 3.152923 2.587957 1.391726 21 C 5.567262 4.611820 2.501909 1.467759 2.422534 22 C 6.771543 5.544025 3.580998 2.554523 3.598939 23 C 8.823651 7.267664 5.637400 4.707807 5.809618 24 C 8.976456 7.666113 5.693188 4.772124 5.733051 25 C 10.324575 9.090180 7.014719 6.139420 7.004980 26 C 11.455491 10.076781 8.123656 7.266335 8.207973 27 C 12.707296 11.394872 9.360490 8.524219 9.401325 28 C 12.936366 11.811461 9.624534 8.807982 9.552725 29 C 11.953507 10.989978 8.716007 7.911720 8.548337 30 C 10.618209 9.619633 7.376434 6.541464 7.221060 31 C 14.301853 13.217891 10.996923 10.201149 10.904883 32 H 1.076740 3.122614 4.437022 5.192298 4.685093 33 H 3.139891 1.075298 2.839454 3.314031 3.952965 34 H 4.332011 3.487037 3.790849 2.777405 2.171567 35 H 5.541099 6.284734 6.151929 5.433738 3.868784 36 H 5.787863 5.184505 2.902529 2.183603 2.669599 37 H 9.673283 8.004782 6.544840 5.649175 6.765280 38 H 11.454785 9.926821 8.156074 7.307122 8.342155 39 H 13.587767 12.189070 10.233645 9.406295 10.328158 40 H 12.318228 11.512857 9.171754 8.406358 8.920322 41 H 9.890569 9.057045 6.749858 5.936352 6.490616 42 H 3.734908 3.328824 1.082328 2.175931 2.878457 43 H 4.117895 2.786643 1.087467 2.149744 3.474112 16 17 18 19 20 16 C 0.000000 17 C 1.382381 0.000000 18 C 2.427252 1.393446 0.000000 19 C 2.794138 2.388187 1.380197 0.000000 20 C 2.392156 2.717641 2.366106 1.363955 0.000000 21 C 3.536817 4.671534 4.976343 4.273515 3.000709 22 C 4.466228 5.639055 6.065415 5.478248 4.286750 23 C 6.383901 7.575516 8.181798 7.762380 6.639973 24 C 6.503372 7.590090 7.965325 7.376527 6.292119 25 C 7.805015 8.802881 9.059245 8.411106 7.404762 26 C 8.917695 9.951948 10.302928 9.725149 8.709946 27 C 10.140414 11.112020 11.372962 10.752161 9.793524 28 C 10.378867 11.249657 11.340414 10.626188 9.749080 29 C 9.447695 10.254192 10.229539 9.443477 8.608637 30 C 8.126017 8.989550 9.032122 8.263556 7.360273 31 C 11.736686 12.559644 12.589680 11.856355 11.031691 32 H 4.734758 4.829503 4.965982 4.877118 4.701638 33 H 3.975813 5.056234 5.978850 5.938948 5.011431 34 H 1.078643 2.125310 3.391058 3.871616 3.388604 35 H 3.385510 2.132021 1.085085 2.170240 3.368344 36 H 3.945856 4.864292 4.860375 3.919456 2.705067 37 H 7.231930 8.427654 9.113259 8.766916 7.661390 38 H 8.956302 10.058491 10.546950 10.057060 8.998979 39 H 11.015663 12.011231 12.332840 11.754858 10.784998 40 H 9.865349 10.574544 10.410105 9.559917 8.816062 41 H 7.468202 8.263280 8.191625 7.348999 6.485015 42 H 4.099266 5.060987 5.159144 4.246791 2.991499 43 H 4.383499 5.613408 6.110191 5.484367 4.189765 21 22 23 24 25 21 C 0.000000 22 C 1.379929 0.000000 23 C 3.780716 2.416013 0.000000 24 C 3.521046 2.218964 1.398909 0.000000 25 C 4.797108 3.598068 2.548324 1.468061 0.000000 26 C 6.008772 4.716730 3.010679 2.499685 1.397568 27 C 7.205086 5.971615 4.391668 3.765552 2.413722 28 C 7.398432 6.314459 5.200493 4.250664 2.782797 29 C 6.460424 5.537294 4.956873 3.747053 2.414232 30 C 5.097573 4.156695 3.784802 2.472097 1.397919 31 C 8.776740 7.726735 6.602997 5.678483 4.210637 32 H 6.468813 7.722139 9.834414 9.932493 11.254339 33 H 4.658685 5.353937 6.776640 7.352947 8.803674 34 H 3.852779 4.555185 6.173931 6.523361 7.888099 35 H 6.006599 7.052841 9.113900 8.866569 9.898836 36 H 1.080311 2.084951 4.446454 3.861050 4.918080 37 H 4.822518 3.474216 1.076896 2.229387 2.933302 38 H 6.186624 4.827261 2.704234 2.734755 2.159223 39 H 8.135342 6.855959 5.042986 4.637937 3.393249 40 H 6.941019 6.177525 5.898213 4.611733 3.394213 41 H 4.472062 3.771203 4.057898 2.661960 2.142576 42 H 2.671446 3.855795 6.047716 5.863393 7.059231 43 H 2.844061 3.574365 5.291815 5.495883 6.823771 26 27 28 29 30 26 C 0.000000 27 C 1.382312 0.000000 28 C 2.402856 1.397587 0.000000 29 C 2.786774 2.425149 1.398132 0.000000 30 C 2.413292 2.785354 2.401837 1.381428 0.000000 31 C 3.707249 2.444547 1.427840 2.445758 3.706837 32 H 12.420482 13.650912 13.823255 12.792371 11.475804 33 H 9.678159 11.027985 11.562832 10.850217 9.476881 34 H 8.884618 10.161947 10.540997 9.724374 8.383760 35 H 11.138158 12.162215 12.076904 10.949802 9.807295 36 H 6.239107 7.310015 7.299136 6.213719 4.917168 37 H 2.876761 4.206288 5.249463 5.290438 4.303864 38 H 1.079641 2.123843 3.375056 3.866325 3.398612 39 H 2.140531 1.079381 2.151741 3.402393 3.864719 40 H 3.866298 3.402370 2.152226 1.079541 2.140634 41 H 3.387820 3.864629 3.384156 2.138716 1.079342 42 H 8.249074 9.400798 9.519795 8.515580 7.230171 43 H 7.815632 9.074310 9.448273 8.653316 7.325887 31 32 33 34 35 31 C 0.000000 32 H 15.171032 0.000000 33 H 12.982584 4.151137 0.000000 34 H 11.925209 5.072729 3.528657 0.000000 35 H 13.282657 5.562589 6.933992 4.249886 0.000000 36 H 8.615225 6.585675 5.409210 4.496958 5.839706 37 H 6.579427 10.702750 7.409066 6.912403 10.028399 38 H 4.566321 12.456594 9.422350 8.794325 11.410591 39 H 2.665626 14.553264 11.756746 10.968771 13.123046 40 H 2.667209 13.100662 11.460909 10.242557 11.072676 41 H 4.581454 10.699117 9.023483 7.841244 8.953763 42 H 10.843399 4.573896 3.822583 4.550910 6.196370 43 H 10.825927 5.142154 2.776765 4.409288 7.187070 36 37 38 39 40 36 H 0.000000 37 H 5.520245 0.000000 38 H 6.587815 2.207591 0.000000 39 H 8.305704 4.647264 2.445917 0.000000 40 H 6.538193 6.310758 4.945819 4.292919 0.000000 41 H 4.114352 4.785583 4.288269 4.944006 2.470643 42 H 2.655817 7.016911 8.408501 10.324328 8.861984 43 H 3.403745 6.109436 7.752860 9.884192 9.192666 41 42 43 41 H 0.000000 42 H 6.506006 0.000000 43 H 6.823928 1.777073 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3369097 0.0583766 0.0557987 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.6630260118 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6277730578 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= 0.061197 -0.032249 0.021164 Rot= 0.999997 0.000603 -0.000248 -0.002426 Ang= 0.29 deg. B after Tr= 0.015271 -0.022497 0.012760 Rot= 1.000000 0.000708 -0.000409 -0.000542 Ang= 0.11 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 95. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 2409 2253. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 95. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1204 777. Error on total polarization charges = 0.00851 SCF Done: E(RPW6B95D3) = -1756.79971599 A.U. after 14 cycles NFock= 14 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 -0.000552046 -0.000950335 -0.000813378 2 9 0.000585492 0.000999888 0.000818051 3 9 0.000210745 -0.002137867 0.000764919 4 8 0.002080896 -0.001435350 -0.001279665 5 1 -0.001917485 0.000230632 -0.000492308 6 7 -0.000593067 0.001101857 0.001229588 7 7 -0.000550246 -0.001214124 -0.000583445 8 7 0.000380003 -0.000280053 0.002523327 9 7 -0.000233132 -0.000512093 0.000355331 10 7 0.000191228 0.000111227 -0.000658522 11 6 0.000724391 0.000263836 -0.001626172 12 6 0.000494426 0.000088626 -0.000716723 13 6 -0.000684137 0.000561828 -0.001657042 14 6 0.000336037 0.001903792 -0.000798877 15 6 0.000272031 -0.000211289 0.001021276 16 6 -0.000474305 0.000150031 0.000523162 17 6 -0.000604848 -0.000640041 -0.000845075 18 6 0.000235257 0.000658679 -0.000143186 19 6 -0.000903316 -0.002626612 -0.000510407 20 6 0.001416150 0.001056561 0.000929813 21 6 -0.000098168 0.000895368 0.000337074 22 6 0.000670490 0.001211110 -0.000037764 23 6 0.000419661 0.000485056 0.001733631 24 6 -0.000628568 -0.000360747 -0.000480319 25 6 0.000115360 -0.000429630 -0.000250618 26 6 -0.000151840 0.001014518 0.000131246 27 6 0.000164649 0.000370991 -0.000794377 28 6 -0.000132882 0.000689467 0.000338916 29 6 0.000171995 -0.001157493 -0.000195702 30 6 -0.000015993 -0.000010351 0.000184462 31 6 -0.000296175 -0.000426814 0.001090504 32 1 0.000037987 0.000150257 -0.000367939 33 1 -0.000321021 -0.000525679 0.000297093 34 1 0.000164051 -0.000250350 -0.000554650 35 1 -0.000095859 0.000093862 -0.000064748 36 1 -0.000126043 0.000600842 -0.000301176 37 1 -0.000073913 -0.000015675 0.000402280 38 1 0.000143456 -0.000472589 -0.000204906 39 1 -0.000088680 -0.000034274 0.000409328 40 1 -0.000087511 0.000277887 0.000249059 41 1 0.000138539 -0.000063939 -0.000401270 42 1 -0.000173877 0.001180792 0.000004437 43 1 -0.000149731 -0.000341799 0.000434773 ------------------------------------------------------------------- Cartesian Forces: Max 0.002626612 RMS 0.000778711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004731993 RMS 0.000763619 Search for a local minimum. Step number 4 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 DE= -9.91D-05 DEPred=-6.50D-04 R= 1.53D-01 Trust test= 1.53D-01 RLast= 2.08D-01 DXMaxT set to 1.92D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00278 0.00921 0.01180 0.01204 0.01211 Eigenvalues --- 0.01448 0.01523 0.01623 0.01649 0.01697 Eigenvalues --- 0.01716 0.01804 0.01842 0.01874 0.01994 Eigenvalues --- 0.02089 0.02122 0.02124 0.02138 0.02184 Eigenvalues --- 0.02192 0.02225 0.02225 0.02228 0.02256 Eigenvalues --- 0.02257 0.02259 0.02266 0.02281 0.02288 Eigenvalues --- 0.02345 0.02358 0.02499 0.02504 0.02553 Eigenvalues --- 0.02587 0.03210 0.04564 0.05509 0.06861 Eigenvalues --- 0.06956 0.07659 0.09258 0.11049 0.12661 Eigenvalues --- 0.15984 0.15986 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16015 0.16138 Eigenvalues --- 0.16352 0.17134 0.19469 0.22004 0.22074 Eigenvalues --- 0.22184 0.22987 0.23461 0.23548 0.23702 Eigenvalues --- 0.23822 0.24099 0.24513 0.24883 0.24956 Eigenvalues --- 0.24964 0.24996 0.24998 0.25000 0.25332 Eigenvalues --- 0.26565 0.27408 0.28072 0.28430 0.34687 Eigenvalues --- 0.34896 0.35447 0.35493 0.35625 0.35793 Eigenvalues --- 0.35873 0.35892 0.35949 0.35960 0.36023 Eigenvalues --- 0.36269 0.36308 0.36338 0.36778 0.40035 Eigenvalues --- 0.40386 0.41295 0.42146 0.42739 0.42938 Eigenvalues --- 0.44126 0.44793 0.45499 0.46081 0.46288 Eigenvalues --- 0.46922 0.47280 0.47335 0.47706 0.48820 Eigenvalues --- 0.48887 0.51276 0.52167 0.52504 0.53016 Eigenvalues --- 0.54200 0.54474 0.54637 0.56260 0.57653 Eigenvalues --- 0.60203 0.63780 1.28825 RFO step: Lambda=-2.15698235D-04 EMin= 2.77519449D-03 Quartic linear search produced a step of -0.43937. Iteration 1 RMS(Cart)= 0.05065992 RMS(Int)= 0.00079650 Iteration 2 RMS(Cart)= 0.00176061 RMS(Int)= 0.00001275 Iteration 3 RMS(Cart)= 0.00000172 RMS(Int)= 0.00001275 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33515 0.00121 0.00465 -0.00224 0.00241 3.33757 R2 3.17677 0.00150 0.00747 -0.00454 0.00293 3.17970 R3 2.54728 -0.00138 -0.00449 0.00289 -0.00160 2.54568 R4 2.59111 -0.00048 -0.00784 0.00726 -0.00057 2.59054 R5 1.81970 0.00185 0.00191 0.00033 0.00224 1.82194 R6 2.65733 0.00126 0.00434 -0.00309 0.00126 2.65859 R7 2.56588 -0.00053 0.00005 -0.00069 -0.00064 2.56524 R8 2.49017 -0.00000 -0.00105 0.00035 -0.00070 2.48947 R9 2.55243 0.00071 0.00173 -0.00141 0.00031 2.55274 R10 2.48872 0.00030 -0.00040 0.00063 0.00023 2.48896 R11 2.53941 0.00011 0.00113 -0.00050 0.00062 2.54003 R12 2.72073 -0.00064 -0.00144 0.00033 -0.00111 2.71962 R13 2.52868 0.00020 -0.00296 0.00320 0.00024 2.52892 R14 2.52741 -0.00010 0.00321 -0.00315 0.00006 2.52746 R15 2.19042 -0.00061 -0.00018 -0.00013 -0.00031 2.19011 R16 2.03474 0.00039 0.00047 0.00007 0.00054 2.03529 R17 2.03202 0.00063 0.00069 0.00031 0.00100 2.03302 R18 2.92065 -0.00058 -0.00190 0.00092 -0.00098 2.91967 R19 2.04530 0.00106 0.00120 0.00042 0.00162 2.04692 R20 2.05501 0.00038 0.00063 0.00026 0.00089 2.05591 R21 2.95771 -0.00317 0.00074 -0.00686 -0.00612 2.95159 R22 2.77366 0.00154 -0.00042 0.00280 0.00239 2.77605 R23 2.63399 0.00044 -0.00027 0.00102 0.00076 2.63475 R24 2.62998 -0.00289 -0.00032 -0.00283 -0.00317 2.62681 R25 2.61232 0.00044 0.00071 -0.00013 0.00061 2.61293 R26 2.03834 0.00025 0.00047 -0.00001 0.00045 2.03879 R27 2.63323 -0.00012 0.00288 -0.00339 -0.00049 2.63274 R28 2.60819 -0.00068 -0.00706 0.00601 -0.00107 2.60713 R29 2.05051 0.00014 -0.00038 0.00063 0.00025 2.05077 R30 2.57750 -0.00027 -0.00381 0.00347 -0.00036 2.57714 R31 2.60769 0.00107 0.00262 -0.00131 0.00131 2.60900 R32 2.04149 0.00056 0.00030 0.00034 0.00064 2.04213 R33 2.64355 -0.00075 -0.00534 0.00422 -0.00112 2.64244 R34 2.03504 0.00025 0.00009 0.00039 0.00048 2.03552 R35 2.77423 -0.00018 0.00015 -0.00042 -0.00027 2.77396 R36 2.64102 -0.00036 -0.00015 -0.00036 -0.00051 2.64051 R37 2.64168 -0.00024 0.00028 -0.00079 -0.00051 2.64117 R38 2.61219 0.00006 -0.00060 0.00084 0.00024 2.61243 R39 2.04023 0.00051 0.00078 0.00017 0.00094 2.04117 R40 2.64106 -0.00024 0.00034 -0.00080 -0.00046 2.64060 R41 2.03973 0.00035 0.00053 0.00012 0.00065 2.04039 R42 2.64209 -0.00017 -0.00011 -0.00019 -0.00030 2.64179 R43 2.69823 0.00031 -0.00021 0.00078 0.00056 2.69879 R44 2.61052 0.00029 -0.00017 0.00071 0.00054 2.61106 R45 2.04004 0.00032 0.00058 0.00000 0.00058 2.04062 R46 2.03966 0.00029 0.00027 0.00032 0.00058 2.04025 A1 1.55332 0.00020 -0.00135 0.00229 0.00093 1.55425 A2 1.91202 -0.00105 -0.00451 -0.00018 -0.00469 1.90733 A3 1.78522 0.00115 0.00290 -0.00172 0.00118 1.78641 A4 1.78095 0.00117 0.00326 -0.00181 0.00145 1.78240 A5 1.91861 -0.00093 -0.00256 0.00117 -0.00138 1.91722 A6 2.10530 0.00103 -0.00003 0.00096 0.00096 2.10625 A7 2.25211 -0.00011 0.00144 -0.00148 -0.00001 2.25210 A8 1.95586 0.00083 0.00019 0.00195 0.00214 1.95800 A9 2.01488 -0.00133 -0.00349 0.00204 -0.00146 2.01342 A10 2.14885 0.00060 0.00146 -0.00090 0.00056 2.14941 A11 2.11941 0.00073 0.00204 -0.00109 0.00095 2.12035 A12 1.92498 -0.00005 -0.00013 0.00034 0.00021 1.92518 A13 2.21950 0.00007 0.00045 -0.00085 -0.00040 2.21910 A14 2.13867 -0.00001 -0.00032 0.00054 0.00022 2.13889 A15 1.93253 0.00025 0.00059 0.00023 0.00082 1.93335 A16 1.87616 0.00032 0.00209 0.00004 0.00213 1.87830 A17 1.91803 -0.00019 -0.00010 -0.00143 -0.00153 1.91650 A18 1.92952 -0.00023 -0.00054 0.00000 -0.00054 1.92898 A19 1.88851 -0.00041 -0.00202 -0.00055 -0.00257 1.88594 A20 1.91935 0.00027 -0.00000 0.00172 0.00172 1.92107 A21 1.83063 -0.00019 -0.00013 0.00186 0.00176 1.83239 A22 1.94995 -0.00004 -0.00308 0.00227 -0.00079 1.94916 A23 1.95635 0.00140 0.00302 0.00349 0.00653 1.96288 A24 1.92059 0.00001 -0.00336 -0.00007 -0.00343 1.91717 A25 1.95880 -0.00019 0.00481 -0.00504 -0.00023 1.95857 A26 1.84965 -0.00098 -0.00142 -0.00251 -0.00395 1.84570 A27 2.08456 0.00361 0.00237 0.00420 0.00658 2.09114 A28 2.12992 -0.00473 -0.00733 -0.00146 -0.00878 2.12114 A29 2.06571 0.00112 0.00437 -0.00247 0.00193 2.06764 A30 2.07063 -0.00073 0.00254 -0.00349 -0.00087 2.06976 A31 2.13559 0.00068 -0.00179 0.00338 0.00159 2.13718 A32 2.07568 0.00003 -0.00126 0.00025 -0.00102 2.07466 A33 2.06236 0.00051 0.00201 -0.00088 0.00111 2.06347 A34 2.09088 -0.00032 0.00052 -0.00162 -0.00112 2.08976 A35 2.12849 -0.00018 -0.00250 0.00235 -0.00011 2.12838 A36 2.07456 -0.00048 -0.00934 0.00801 -0.00133 2.07323 A37 2.06201 0.00028 0.00530 -0.00461 0.00070 2.06271 A38 2.14526 0.00020 0.00382 -0.00335 0.00049 2.14575 A39 2.07931 0.00095 0.01995 -0.01698 0.00290 2.08222 A40 2.04984 -0.00254 0.00480 -0.00900 -0.00418 2.04566 A41 2.08997 0.00322 0.01069 -0.00410 0.00662 2.09659 A42 2.14206 -0.00067 -0.01557 0.01312 -0.00250 2.13957 A43 2.22563 0.00214 0.00250 0.00168 0.00418 2.22982 A44 2.04452 -0.00139 0.00006 -0.00301 -0.00295 2.04157 A45 2.01295 -0.00075 -0.00257 0.00132 -0.00125 2.01170 A46 1.96951 -0.00097 -0.00001 -0.00243 -0.00244 1.96707 A47 2.19017 0.00150 0.00044 0.00248 0.00291 2.19309 A48 2.12202 -0.00053 -0.00041 0.00009 -0.00032 2.12170 A49 1.95109 -0.00036 -0.00092 -0.00016 -0.00109 1.95001 A50 2.09868 0.00051 0.00081 0.00100 0.00182 2.10051 A51 2.23341 -0.00014 0.00007 -0.00084 -0.00077 2.23264 A52 1.99490 0.00031 0.00210 -0.00159 0.00051 1.99541 A53 2.09877 -0.00022 -0.00265 0.00208 -0.00056 2.09821 A54 2.18938 -0.00009 0.00059 -0.00047 0.00012 2.18951 A55 2.11943 0.00032 0.00048 0.00073 0.00122 2.12064 A56 2.08029 -0.00004 0.00061 -0.00092 -0.00030 2.07999 A57 2.08347 -0.00028 -0.00110 0.00018 -0.00091 2.08256 A58 2.10344 0.00024 0.00076 -0.00011 0.00066 2.10410 A59 2.10767 -0.00028 -0.00124 0.00020 -0.00104 2.10662 A60 2.07206 0.00005 0.00047 -0.00009 0.00038 2.07244 A61 2.08777 0.00028 0.00070 0.00007 0.00077 2.08854 A62 2.09982 0.00010 0.00041 0.00032 0.00073 2.10054 A63 2.09560 -0.00038 -0.00111 -0.00039 -0.00150 2.09410 A64 2.10011 -0.00060 -0.00165 -0.00013 -0.00178 2.09833 A65 2.09101 0.00006 0.00042 -0.00006 0.00036 2.09138 A66 2.09206 0.00054 0.00123 0.00019 0.00142 2.09348 A67 2.08673 0.00043 0.00118 0.00017 0.00135 2.08808 A68 2.09537 -0.00043 -0.00128 -0.00036 -0.00164 2.09373 A69 2.10109 0.00000 0.00010 0.00018 0.00029 2.10137 A70 2.10485 -0.00005 0.00010 -0.00019 -0.00009 2.10476 A71 2.08016 -0.00030 -0.00150 0.00015 -0.00135 2.07880 A72 2.09817 0.00035 0.00141 0.00004 0.00145 2.09962 A73 3.13271 0.00074 0.00471 0.01600 0.02071 3.15342 A74 3.14065 0.00005 0.00038 0.00095 0.00133 3.14198 D1 0.00539 -0.00040 -0.00615 -0.00414 -0.01029 -0.00489 D2 3.08910 -0.00031 -0.00568 -0.00152 -0.00720 3.08190 D3 -0.01055 0.00042 0.00634 0.00431 0.01066 0.00011 D4 3.13041 0.00014 0.00042 0.00330 0.00372 3.13413 D5 -2.87846 0.00045 0.00157 0.00938 0.01096 -2.86750 D6 -0.79828 0.00033 -0.00412 0.01162 0.00750 -0.79078 D7 1.27486 0.00001 -0.00599 0.01234 0.00635 1.28121 D8 0.00783 -0.00033 -0.00245 -0.00353 -0.00598 0.00185 D9 3.13828 -0.00001 -0.00082 0.00130 0.00048 3.13876 D10 -0.01453 0.00020 0.00087 0.00240 0.00327 -0.01126 D11 3.13598 -0.00008 -0.00160 -0.00081 -0.00240 3.13358 D12 -0.01111 -0.00015 -0.00215 -0.00137 -0.00353 -0.01464 D13 -3.03545 -0.00002 0.00638 -0.00647 -0.00006 -3.03550 D14 0.00195 0.00030 0.00290 0.00308 0.00599 0.00794 D15 -3.12871 -0.00001 0.00131 -0.00166 -0.00035 -3.12906 D16 0.01707 -0.00005 0.00078 -0.00070 0.00009 0.01717 D17 -3.13295 0.00021 0.00311 0.00232 0.00544 -3.12750 D18 3.02870 -0.00011 -0.00887 0.00519 -0.00368 3.02501 D19 -0.12132 0.00016 -0.00654 0.00821 0.00167 -0.11965 D20 1.75411 0.00014 -0.00639 0.00718 0.00080 1.75491 D21 -0.35519 0.00008 -0.00740 0.00702 -0.00037 -0.35557 D22 -2.44372 -0.00033 -0.00859 0.00574 -0.00285 -2.44657 D23 -1.24542 0.00033 0.00433 0.00076 0.00509 -1.24032 D24 2.92847 0.00027 0.00332 0.00060 0.00392 2.93239 D25 0.83994 -0.00014 0.00213 -0.00068 0.00144 0.84138 D26 0.00158 0.00027 0.00415 0.00277 0.00691 0.00849 D27 -3.08469 0.00010 0.00367 0.00017 0.00384 -3.08085 D28 -0.00990 0.00005 0.00076 0.00060 0.00135 -0.00855 D29 -3.13523 -0.00013 -0.00295 -0.00082 -0.00377 -3.13900 D30 1.26365 -0.00114 -0.02842 -0.04331 -0.07173 1.19192 D31 -0.83613 -0.00099 -0.02299 -0.04704 -0.07002 -0.90616 D32 -2.89127 0.00034 -0.02202 -0.04071 -0.06273 -2.95400 D33 -2.94218 -0.00073 -0.02579 -0.04311 -0.06890 -3.01108 D34 1.24122 -0.00059 -0.02035 -0.04684 -0.06719 1.17403 D35 -0.81392 0.00075 -0.01938 -0.04051 -0.05989 -0.87381 D36 -0.83937 -0.00080 -0.02737 -0.04135 -0.06872 -0.90809 D37 -2.93915 -0.00065 -0.02194 -0.04508 -0.06701 -3.00617 D38 1.28890 0.00068 -0.02097 -0.03874 -0.05972 1.22918 D39 -0.05863 0.00036 0.00626 0.00360 0.00986 -0.04878 D40 -3.11581 0.00038 0.01352 -0.00010 0.01344 -3.10237 D41 1.96747 0.00012 0.00223 0.00722 0.00942 1.97690 D42 -1.08970 0.00014 0.00948 0.00351 0.01300 -1.07670 D43 -2.19413 -0.00069 0.00529 -0.00039 0.00488 -2.18925 D44 1.03188 -0.00068 0.01254 -0.00409 0.00846 1.04035 D45 0.08747 0.00025 0.00590 -0.00112 0.00477 0.09223 D46 -3.03934 0.00025 0.00665 -0.00028 0.00636 -3.03298 D47 -1.96745 -0.00033 0.00068 -0.00246 -0.00177 -1.96922 D48 1.18893 -0.00033 0.00143 -0.00162 -0.00017 1.18876 D49 2.21888 0.00038 0.00296 0.00209 0.00505 2.22393 D50 -0.90792 0.00039 0.00371 0.00293 0.00664 -0.90128 D51 -3.08806 0.00027 0.00491 -0.00116 0.00373 -3.08432 D52 -0.00173 -0.00001 -0.00417 0.00180 -0.00238 -0.00411 D53 -0.02778 -0.00003 -0.00275 0.00244 -0.00027 -0.02804 D54 3.05855 -0.00032 -0.01183 0.00540 -0.00638 3.05217 D55 0.05591 -0.00010 -0.00184 -0.00010 -0.00193 0.05398 D56 -3.14096 0.00009 -0.00312 0.00025 -0.00287 3.13935 D57 -3.00214 -0.00021 0.00544 -0.00407 0.00137 -3.00076 D58 0.08417 -0.00002 0.00416 -0.00373 0.00044 0.08461 D59 3.13628 0.00001 -0.00257 0.00530 0.00275 3.13904 D60 -0.06351 0.00003 -0.00200 0.00232 0.00034 -0.06316 D61 0.04802 0.00026 0.00623 0.00233 0.00856 0.05659 D62 3.13142 0.00028 0.00679 -0.00065 0.00615 3.13757 D63 -3.09941 -0.00004 0.00436 -0.00762 -0.00324 -3.10265 D64 0.09633 0.00002 0.00825 -0.00876 -0.00051 0.09582 D65 0.10131 -0.00008 0.00374 -0.00463 -0.00087 0.10044 D66 -2.98613 -0.00002 0.00763 -0.00577 0.00186 -2.98427 D67 -0.04517 0.00002 -0.00193 0.00300 0.00108 -0.04410 D68 3.03954 -0.00004 -0.00598 0.00418 -0.00179 3.03774 D69 3.03816 0.00004 -0.00345 0.00128 -0.00217 3.03600 D70 -0.04692 0.00002 -0.00191 0.00106 -0.00086 -0.04779 D71 0.09803 -0.00009 -0.00174 -0.00064 -0.00237 0.09565 D72 -3.10619 0.00000 -0.00121 0.00213 0.00092 -3.10527 D73 -3.05812 -0.00010 -0.00246 -0.00150 -0.00396 -3.06208 D74 0.02084 -0.00001 -0.00193 0.00127 -0.00067 0.02018 D75 0.01412 -0.00037 -0.00555 -0.00383 -0.00937 0.00475 D76 3.13847 -0.00018 -0.00164 -0.00230 -0.00395 3.13452 D77 -3.12677 -0.00007 0.00093 -0.00272 -0.00178 -3.12856 D78 -0.00242 0.00013 0.00484 -0.00119 0.00364 0.00122 D79 -3.06362 0.00010 0.00529 -0.00289 0.00241 -3.06121 D80 0.07912 0.00006 0.00450 -0.00312 0.00138 0.08050 D81 0.09616 -0.00011 0.00115 -0.00447 -0.00332 0.09284 D82 -3.04429 -0.00015 0.00035 -0.00470 -0.00435 -3.04864 D83 -3.13813 -0.00002 -0.00035 -0.00017 -0.00052 -3.13864 D84 0.00942 -0.00000 0.00043 -0.00041 0.00002 0.00944 D85 0.00232 0.00002 0.00045 0.00006 0.00052 0.00284 D86 -3.13331 0.00004 0.00122 -0.00018 0.00105 -3.13227 D87 3.13846 0.00002 0.00042 0.00006 0.00048 3.13893 D88 -0.00121 0.00001 -0.00009 0.00028 0.00018 -0.00103 D89 -0.00202 -0.00001 -0.00036 -0.00017 -0.00053 -0.00255 D90 3.14150 -0.00003 -0.00088 0.00005 -0.00083 3.14067 D91 -0.00100 -0.00001 -0.00021 0.00009 -0.00012 -0.00112 D92 -3.14077 0.00001 0.00021 -0.00002 0.00019 -3.14057 D93 3.13475 -0.00003 -0.00097 0.00032 -0.00065 3.13411 D94 -0.00501 -0.00001 -0.00055 0.00022 -0.00033 -0.00534 D95 -0.00064 -0.00001 -0.00014 -0.00013 -0.00027 -0.00091 D96 3.14147 0.00001 0.00012 0.00000 0.00012 -3.14159 D97 3.13913 -0.00002 -0.00055 -0.00002 -0.00058 3.13855 D98 -0.00195 -0.00001 -0.00029 0.00011 -0.00019 -0.00213 D99 0.00094 0.00001 0.00023 0.00002 0.00025 0.00120 D100 3.14147 0.00001 0.00030 0.00010 0.00040 -3.14132 D101 -3.14117 -0.00000 -0.00003 -0.00011 -0.00014 -3.14131 D102 -0.00064 0.00000 0.00004 -0.00003 0.00001 -0.00064 D103 0.00040 0.00000 0.00002 0.00013 0.00015 0.00055 D104 3.14005 0.00002 0.00054 -0.00009 0.00045 3.14050 D105 -3.14012 -0.00000 -0.00004 0.00005 0.00000 -3.14012 D106 -0.00047 0.00001 0.00048 -0.00018 0.00030 -0.00017 Item Value Threshold Converged? Maximum Force 0.004732 0.000002 NO RMS Force 0.000764 0.000001 NO Maximum Displacement 0.313033 0.000006 NO RMS Displacement 0.050763 0.000004 NO Predicted change in Energy=-2.682651D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.237808 5.337962 7.759517 2 9 0 -0.245506 7.380886 1.478613 3 9 0 3.054482 10.104961 4.820170 4 8 0 2.785195 5.900566 5.077433 5 1 0 1.841254 5.709061 5.034493 6 7 0 4.870216 6.205555 1.520486 7 7 0 4.818054 8.222883 2.538669 8 7 0 4.718043 7.226595 3.445425 9 7 0 1.915221 7.709250 8.763394 10 7 0 -0.162160 9.189445 15.903770 11 6 0 4.912320 7.557521 1.405904 12 6 0 4.738264 6.036838 2.820327 13 6 0 4.462668 7.518047 4.831434 14 6 0 2.973139 7.291502 5.173597 15 6 0 2.072405 8.066851 4.160143 16 6 0 1.264836 7.360868 3.269439 17 6 0 0.529978 8.070453 2.337589 18 6 0 0.517875 9.463387 2.313968 19 6 0 1.354110 10.149674 3.170185 20 6 0 2.128526 9.451319 4.049064 21 6 0 2.622171 7.814948 6.500568 22 6 0 2.250205 7.098616 7.620672 23 6 0 1.784476 5.496252 9.372172 24 6 0 1.659784 6.838027 9.745517 25 6 0 1.271414 7.318697 11.077023 26 6 0 1.090796 6.438465 12.147077 27 6 0 0.721465 6.912211 13.392184 28 6 0 0.528773 8.283236 13.581226 29 6 0 0.709293 9.172496 12.517761 30 6 0 1.078156 8.688351 11.277325 31 6 0 0.147208 8.776421 14.866043 32 1 0 5.019463 8.065591 0.462309 33 1 0 4.657944 5.103555 3.349422 34 1 0 1.235247 6.282675 3.244667 35 1 0 -0.190644 9.958764 1.657994 36 1 0 2.639912 8.888324 6.624473 37 1 0 1.620490 4.622068 9.979759 38 1 0 1.242578 5.376692 12.019395 39 1 0 0.583713 6.229177 14.216986 40 1 0 0.559492 10.231203 12.668672 41 1 0 1.219488 9.365443 10.448338 42 1 0 4.739540 8.550639 5.005743 43 1 0 5.057309 6.860530 5.462055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056213 0.000000 3 F 5.659593 5.429227 0.000000 4 O 2.794590 4.932342 4.220857 0.000000 5 H 2.778619 4.449028 4.565281 0.964128 0.000000 6 N 6.826990 5.249168 5.421270 4.134271 4.665765 7 N 6.499054 5.241405 3.443494 3.996373 4.627071 8 N 5.322583 5.341252 3.597547 2.856169 3.619940 9 N 2.595157 7.605564 4.752511 4.196964 4.232131 10 N 9.323231 14.538328 11.577183 11.692443 11.587404 11 C 7.242089 5.161362 4.647389 4.555248 5.100482 12 C 5.579992 5.333351 4.835713 2.987905 3.660962 13 C 4.275096 5.781619 2.945375 2.343219 3.191469 14 C 3.323253 4.901079 2.836737 1.406867 1.950547 15 C 4.519921 3.610245 2.356693 2.458105 2.525291 16 C 5.019923 2.342774 3.624589 2.777196 2.485185 17 C 6.307177 1.347115 4.083570 4.159466 3.816924 18 C 7.044949 2.370101 3.623125 5.046897 4.821572 19 C 6.707865 3.617509 2.369749 4.872424 4.840661 20 C 5.540678 4.065703 1.370855 3.754545 3.880476 21 C 2.805022 5.799311 2.873115 2.390972 2.682157 22 C 1.766164 6.635747 4.186619 2.861748 2.964190 23 C 1.682624 8.365462 6.601048 4.428284 4.343267 24 C 2.555094 8.500972 6.072651 4.892484 4.847808 25 C 3.982848 9.717736 7.077487 6.348048 6.279157 26 C 4.666629 10.793052 8.425130 7.289732 7.189163 27 C 6.041895 11.961934 9.440130 8.626558 8.517775 28 C 6.744460 12.160879 9.298064 9.114991 9.021952 29 C 6.299278 11.224273 8.100760 8.388885 8.323222 30 C 4.994484 9.973781 6.899819 7.008880 6.959270 31 C 8.166781 13.465698 10.542145 10.537856 10.437330 32 H 8.272050 5.405701 5.197223 5.565847 6.046414 33 H 5.035965 5.721012 5.454196 2.669913 3.337641 34 H 4.720326 2.552968 4.516824 2.430509 1.974780 35 H 8.029805 2.584693 4.533384 6.084172 5.795630 36 H 3.749011 6.089161 2.215307 3.367661 3.643296 37 H 2.413101 9.130306 7.664190 5.198451 5.068130 38 H 4.374762 10.832325 8.801612 7.130565 7.018385 39 H 6.725266 12.817184 10.460715 9.406697 9.282786 40 H 7.131645 11.575394 8.236498 9.018597 8.965120 41 H 4.948468 9.302722 5.965766 6.580534 6.562426 42 H 4.915611 6.217688 2.299950 3.293553 4.058997 43 H 3.942858 6.652701 3.866480 2.496391 3.442630 6 7 8 9 10 6 N 0.000000 7 N 2.260316 0.000000 8 N 2.184278 1.350852 0.000000 9 N 7.965728 6.887487 6.030718 0.000000 10 N 15.527629 14.295549 13.523295 7.582312 0.000000 11 C 1.357466 1.317098 2.075308 7.945961 15.446736 12 C 1.317370 2.205559 1.344128 6.788711 14.322346 13 C 3.584844 2.424843 1.439159 4.688961 12.115248 14 C 4.257159 3.348736 2.456722 3.765680 11.338823 15 C 4.273167 3.192509 2.866400 4.619795 12.006926 16 C 4.170414 3.728600 3.460295 5.543277 12.845480 17 C 4.794076 4.295493 4.413534 6.583337 13.629837 18 C 5.494175 4.481170 4.891303 6.828226 13.609563 19 C 5.535394 4.013757 4.464996 6.128172 12.859444 20 C 4.944244 3.320228 3.466897 5.030429 12.076832 21 C 5.696057 4.548072 3.751364 2.373043 9.902624 22 C 6.698827 5.803842 4.851730 1.338247 8.876981 23 C 8.466043 7.958259 6.835659 2.298927 7.751828 24 C 8.852007 7.989441 7.013921 1.337477 6.839059 25 C 10.272189 9.289764 8.374307 2.433084 5.371436 26 C 11.281077 10.459355 9.460275 3.707274 4.821881 27 C 12.595583 11.674704 10.724247 4.846238 3.503520 28 C 12.985620 11.846504 11.018209 5.046107 2.587048 29 C 12.126668 10.833558 10.107615 4.206022 3.496395 30 C 10.758248 9.516702 8.759233 2.824741 4.815960 31 C 14.388191 13.194217 12.398588 6.442596 1.158955 32 H 2.145169 2.092027 3.113479 8.869686 16.326390 33 H 2.145803 3.226944 2.126059 6.604792 14.054877 34 H 4.023898 4.135137 3.614023 5.740543 13.063497 35 H 6.302205 5.373632 5.895325 7.744784 14.266562 36 H 6.182410 4.677704 4.145638 2.547621 9.697816 37 H 9.199318 8.863414 7.686085 3.331231 7.689778 38 H 11.138845 10.524686 9.434720 4.061381 5.621277 39 H 13.400589 12.581241 11.580762 5.805618 3.487800 40 H 12.612305 11.170751 10.554122 4.842462 3.474464 41 H 10.149839 8.764587 8.115130 2.462935 5.630424 42 H 4.202798 2.489989 2.046496 4.775422 11.966693 43 H 3.999995 3.234105 2.077474 4.635934 11.903618 11 12 13 14 15 11 C 0.000000 12 C 2.084074 0.000000 13 C 3.455141 2.512864 0.000000 14 C 4.245786 3.198082 1.545023 0.000000 15 C 3.988780 3.608721 2.542670 1.561914 0.000000 16 C 4.100680 3.744257 3.562396 2.559088 1.394251 17 C 4.509552 4.698755 4.689398 3.823446 2.387634 18 C 4.875249 5.459792 5.067876 4.350044 2.788412 19 C 4.742658 5.337632 4.398674 3.847604 2.415391 20 C 4.280453 4.469811 3.130153 2.577354 1.390050 21 C 5.591659 4.602575 2.502316 1.469022 2.417288 22 C 6.776487 5.510093 3.584796 2.558908 3.597825 23 C 8.803049 7.207203 5.646120 4.718461 5.818602 24 C 8.980301 7.620840 5.697965 4.778388 5.733818 25 C 10.336527 9.046284 7.016497 6.143862 7.003182 26 C 11.455528 10.022654 8.127340 7.273259 8.210134 27 C 12.714189 11.343065 9.362162 8.529892 9.401532 28 C 12.960733 11.771282 9.623924 8.811735 9.549158 29 C 11.989451 10.959251 8.712327 7.912008 8.539924 30 C 10.650096 9.588938 7.373876 6.541990 7.213118 31 C 14.330643 13.178861 10.995457 10.204625 10.900741 32 H 1.077027 3.123326 4.438364 5.194506 4.728544 33 H 3.140687 1.075830 2.839765 3.309576 4.015396 34 H 4.304318 3.537179 3.802660 2.785457 2.173066 35 H 5.645331 6.405205 6.138495 5.429850 3.868007 36 H 5.845369 5.196690 2.900877 2.183099 2.658910 37 H 9.641784 7.935966 6.555144 5.661689 6.777808 38 H 11.439808 9.862985 8.162179 7.316166 8.348258 39 H 13.587684 12.131824 10.236995 9.413861 10.331183 40 H 12.367119 11.491072 9.166150 8.404979 8.908894 41 H 9.933337 9.035925 6.743937 5.932909 6.477283 42 H 3.738312 3.330952 1.083184 2.175724 2.839488 43 H 4.118152 2.785496 1.087939 2.147722 3.472727 16 17 18 19 20 16 C 0.000000 17 C 1.382704 0.000000 18 C 2.427234 1.393187 0.000000 19 C 2.792000 2.386539 1.379633 0.000000 20 C 2.392439 2.718693 2.367467 1.363762 0.000000 21 C 3.533942 4.666148 4.967195 4.260325 2.988522 22 C 4.469111 5.640444 6.062525 5.469805 4.278598 23 C 6.402357 7.595106 8.195162 7.765577 6.640512 24 C 6.509143 7.594256 7.963943 7.368543 6.284791 25 C 7.807701 8.802986 9.053102 8.398771 7.394250 26 C 8.927126 9.960118 10.303806 9.717355 8.702412 27 C 10.147242 11.116756 11.369996 10.741074 9.783700 28 C 10.379090 11.245650 11.328900 10.609172 9.735797 29 C 9.440450 10.241218 10.209733 9.420607 8.591321 30 C 8.119317 8.977815 9.014231 8.242410 7.343919 31 C 11.736018 12.554164 12.576323 11.837885 11.017628 32 H 4.740658 4.865406 5.064264 5.011069 4.810673 33 H 4.076155 5.183280 6.100858 6.034133 5.078435 34 H 1.078883 2.125170 3.390834 3.869543 3.388999 35 H 3.385888 2.132337 1.085218 2.170123 3.369461 36 H 3.934491 4.847485 4.838822 3.895689 2.685370 37 H 7.256439 8.454781 9.133371 8.774718 7.665044 38 H 8.972134 10.074796 10.555642 10.054964 8.995202 39 H 11.026942 12.021367 12.334760 11.747154 10.777536 40 H 9.853016 10.554666 10.383216 9.532015 8.795893 41 H 7.453655 8.242370 8.165159 7.321519 6.464087 42 H 4.062496 5.006998 5.089323 4.169810 2.922986 43 H 4.409167 5.632310 6.106699 5.457547 4.157704 21 22 23 24 25 21 C 0.000000 22 C 1.380624 0.000000 23 C 3.784732 2.419138 0.000000 24 C 3.522820 2.220692 1.398318 0.000000 25 C 4.797370 3.599005 2.547754 1.467918 0.000000 26 C 6.010231 4.718938 3.011486 2.500177 1.397299 27 C 7.205692 5.973454 4.392656 3.766182 2.414051 28 C 7.398468 6.316238 5.201942 4.252114 2.784400 29 C 6.458224 5.536865 4.956361 3.746801 2.414183 30 C 5.095510 4.155968 3.783912 2.471523 1.397649 31 C 8.776733 7.728715 6.604753 5.680232 4.212537 32 H 6.501569 7.736019 9.821014 9.948483 11.281750 33 H 4.628795 5.293491 6.684651 7.273747 8.723031 34 H 3.856463 4.565667 6.202131 6.538325 7.900661 35 H 5.996532 7.049235 9.128179 8.864035 9.890686 36 H 1.080649 2.085027 4.448345 3.860736 4.915457 37 H 4.827278 3.477804 1.077149 2.228651 2.932175 38 H 6.189170 4.830021 2.704761 2.734974 2.158768 39 H 8.137143 6.858899 5.044922 4.639253 3.394017 40 H 6.938187 6.176886 5.898072 4.611846 3.394536 41 H 4.467263 3.767834 4.055610 2.660009 2.141754 42 H 2.694252 3.891402 6.093225 5.906217 7.099720 43 H 2.814128 3.549104 5.278419 5.467333 6.787546 26 27 28 29 30 26 C 0.000000 27 C 1.382437 0.000000 28 C 2.403296 1.397346 0.000000 29 C 2.785297 2.423562 1.397974 0.000000 30 C 2.412181 2.784696 2.402894 1.381716 0.000000 31 C 3.707988 2.444854 1.428138 2.446884 3.708546 32 H 12.434459 13.674237 13.867936 12.850554 11.527632 33 H 9.586723 10.937284 11.482606 10.779915 9.408363 34 H 8.904944 10.179999 10.552052 9.727177 8.386629 35 H 11.138018 12.157493 12.061858 10.925321 9.785465 36 H 6.237044 7.306666 7.295166 6.207969 4.912036 37 H 2.877002 4.206857 5.250387 5.289436 4.302611 38 H 1.080141 2.124601 3.375920 3.865346 3.397763 39 H 2.141369 1.079727 2.150899 3.400922 3.864405 40 H 3.865127 3.400796 2.151343 1.079849 2.141320 41 H 3.386661 3.864273 3.385742 2.140103 1.079651 42 H 8.292964 9.442551 9.557247 8.547515 7.263431 43 H 7.784656 9.038205 9.404928 8.604267 7.279557 31 32 33 34 35 31 C 0.000000 32 H 15.222079 0.000000 33 H 12.902296 4.152081 0.000000 34 H 11.935617 5.024003 3.621623 0.000000 35 H 13.265166 5.670889 7.067021 4.250215 0.000000 36 H 8.611014 6.656683 5.396563 4.492837 5.815824 37 H 6.580652 10.676737 7.308852 6.947480 10.050487 38 H 4.567428 12.452360 9.322433 8.821378 11.419638 39 H 2.664632 14.568440 11.660632 10.991776 13.123937 40 H 2.667359 13.174844 11.399057 10.240087 11.039563 41 H 4.583978 10.763373 8.965560 7.835597 8.922480 42 H 10.879614 4.577819 3.825238 4.530466 6.123475 43 H 10.780293 5.143060 2.776630 4.456331 7.184075 36 37 38 39 40 36 H 0.000000 37 H 5.522508 0.000000 38 H 6.587054 2.207349 0.000000 39 H 8.303329 4.648850 2.447497 0.000000 40 H 6.531754 6.310180 4.945144 4.291163 0.000000 41 H 4.106968 4.783301 4.287061 4.943995 2.472857 42 H 2.672593 7.064204 8.455412 10.368563 8.889183 43 H 3.362584 6.101809 7.729984 9.851928 9.139317 41 42 43 41 H 0.000000 42 H 6.532725 0.000000 43 H 6.772479 1.779232 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3327861 0.0585642 0.0557158 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2821.5330509610 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2821.4978954773 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= -0.060116 0.032842 -0.019167 Rot= 0.999997 -0.000643 0.000073 0.002161 Ang= -0.26 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1753. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2292 1622. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1753. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2420 1984. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79992032 A.U. after 12 cycles NFock= 12 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 0.000253270 -0.000602890 -0.000829820 2 9 0.000507192 0.000566360 0.000464886 3 9 -0.000358991 -0.000011519 0.000569891 4 8 0.000414922 -0.000555009 0.000658852 5 1 -0.000589286 0.000065729 -0.000064527 6 7 0.000175169 0.000620860 0.000805911 7 7 0.000184152 -0.000602046 -0.000517980 8 7 -0.000716756 -0.000038282 0.001500460 9 7 0.000028856 -0.000051350 0.000148919 10 7 0.000045419 -0.000530728 -0.000037331 11 6 -0.000207298 0.000534025 -0.001016260 12 6 0.000145754 -0.000405774 -0.000531711 13 6 0.000289318 -0.000466281 -0.000240135 14 6 0.000528318 0.001302312 -0.001138138 15 6 0.000022470 -0.001079945 0.000139112 16 6 -0.000112391 0.000233543 0.000387214 17 6 -0.000517781 -0.000685638 -0.000277209 18 6 0.000107283 0.000773202 0.000093533 19 6 -0.000186615 -0.001406798 -0.000208888 20 6 0.000337710 0.000980147 -0.000275198 21 6 -0.000221821 0.000245170 0.000371709 22 6 -0.000178877 0.000598717 0.000165100 23 6 -0.000150075 0.000326600 0.000603225 24 6 0.000094069 -0.000193180 -0.000506301 25 6 0.000086983 -0.000284969 -0.000076950 26 6 -0.000114195 0.000324227 0.000200152 27 6 0.000146833 -0.000007701 -0.000576114 28 6 -0.000098623 -0.000315785 0.000476447 29 6 0.000087526 -0.000350651 -0.000198449 30 6 -0.000095457 0.000262730 0.000283053 31 6 -0.000029550 0.001029632 -0.000136380 32 1 0.000061007 0.000068773 -0.000147158 33 1 -0.000021046 -0.000056945 -0.000005829 34 1 0.000065086 -0.000132561 -0.000304922 35 1 0.000012239 0.000046119 -0.000016497 36 1 -0.000011564 0.000173038 -0.000045427 37 1 -0.000054302 0.000024495 0.000093334 38 1 0.000045725 -0.000166201 -0.000067542 39 1 -0.000022921 -0.000037256 0.000121535 40 1 -0.000033354 0.000121438 0.000085678 41 1 0.000047487 -0.000038548 -0.000100769 42 1 -0.000109020 -0.000117738 0.000064470 43 1 0.000143134 -0.000159322 0.000086051 ------------------------------------------------------------------- Cartesian Forces: Max 0.001500460 RMS 0.000432439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001046504 RMS 0.000256845 Search for a local minimum. Step number 5 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -2.04D-04 DEPred=-2.68D-04 R= 7.62D-01 TightC=F SS= 1.41D+00 RLast= 2.06D-01 DXNew= 3.2258D-01 6.1843D-01 Trust test= 7.62D-01 RLast= 2.06D-01 DXMaxT set to 3.23D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00343 0.00928 0.01177 0.01204 0.01220 Eigenvalues --- 0.01431 0.01484 0.01610 0.01635 0.01716 Eigenvalues --- 0.01753 0.01840 0.01873 0.01971 0.02046 Eigenvalues --- 0.02092 0.02122 0.02125 0.02170 0.02184 Eigenvalues --- 0.02192 0.02220 0.02225 0.02226 0.02256 Eigenvalues --- 0.02257 0.02259 0.02269 0.02286 0.02291 Eigenvalues --- 0.02346 0.02358 0.02499 0.02508 0.02555 Eigenvalues --- 0.02594 0.03824 0.04803 0.05521 0.06834 Eigenvalues --- 0.06978 0.08104 0.09248 0.11943 0.12688 Eigenvalues --- 0.15982 0.15987 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16011 0.16149 Eigenvalues --- 0.16268 0.17088 0.19433 0.22003 0.22072 Eigenvalues --- 0.22455 0.22980 0.23467 0.23540 0.23702 Eigenvalues --- 0.23814 0.24039 0.24693 0.24886 0.24954 Eigenvalues --- 0.24966 0.24998 0.24999 0.25001 0.26247 Eigenvalues --- 0.26294 0.27481 0.28003 0.28361 0.34746 Eigenvalues --- 0.34933 0.35378 0.35448 0.35586 0.35794 Eigenvalues --- 0.35875 0.35895 0.35948 0.35960 0.36029 Eigenvalues --- 0.36110 0.36302 0.36309 0.36424 0.39111 Eigenvalues --- 0.40130 0.41280 0.42151 0.42923 0.42976 Eigenvalues --- 0.44125 0.44760 0.45272 0.46089 0.46300 Eigenvalues --- 0.47062 0.47174 0.47290 0.47349 0.48830 Eigenvalues --- 0.49040 0.49937 0.52062 0.52330 0.52853 Eigenvalues --- 0.54055 0.54279 0.54568 0.56334 0.57462 Eigenvalues --- 0.60222 0.63746 1.28791 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.08830866D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.74313 0.25687 Iteration 1 RMS(Cart)= 0.01629597 RMS(Int)= 0.00008249 Iteration 2 RMS(Cart)= 0.00015700 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33757 0.00044 -0.00062 0.00239 0.00177 3.33934 R2 3.17970 0.00061 -0.00075 0.00282 0.00206 3.18176 R3 2.54568 -0.00088 0.00041 -0.00190 -0.00149 2.54419 R4 2.59054 0.00007 0.00015 -0.00071 -0.00057 2.58997 R5 1.82194 0.00057 -0.00058 0.00173 0.00116 1.82310 R6 2.65859 0.00047 -0.00032 0.00157 0.00125 2.65984 R7 2.56524 -0.00013 0.00016 -0.00043 -0.00027 2.56497 R8 2.48947 0.00007 0.00018 -0.00023 -0.00006 2.48941 R9 2.55274 0.00073 -0.00008 0.00113 0.00105 2.55379 R10 2.48896 -0.00011 -0.00006 -0.00003 -0.00009 2.48887 R11 2.54003 0.00029 -0.00016 0.00061 0.00045 2.54048 R12 2.71962 -0.00018 0.00029 -0.00084 -0.00055 2.71907 R13 2.52892 -0.00027 -0.00006 -0.00043 -0.00049 2.52843 R14 2.52746 -0.00034 -0.00001 -0.00009 -0.00010 2.52736 R15 2.19011 -0.00023 0.00008 -0.00024 -0.00016 2.18994 R16 2.03529 0.00017 -0.00014 0.00054 0.00040 2.03569 R17 2.03302 0.00005 -0.00026 0.00057 0.00031 2.03334 R18 2.91967 -0.00013 0.00025 -0.00097 -0.00072 2.91895 R19 2.04692 -0.00013 -0.00042 0.00074 0.00033 2.04725 R20 2.05591 0.00023 -0.00023 0.00076 0.00053 2.05643 R21 2.95159 -0.00066 0.00157 -0.00353 -0.00196 2.94963 R22 2.77605 0.00021 -0.00061 0.00161 0.00100 2.77705 R23 2.63475 0.00004 -0.00020 0.00033 0.00013 2.63488 R24 2.62681 0.00024 0.00081 -0.00075 0.00007 2.62688 R25 2.61293 0.00010 -0.00016 0.00046 0.00030 2.61323 R26 2.03879 0.00014 -0.00012 0.00050 0.00039 2.03918 R27 2.63274 0.00010 0.00013 0.00015 0.00028 2.63302 R28 2.60713 -0.00070 0.00027 -0.00183 -0.00155 2.60557 R29 2.05077 0.00002 -0.00006 0.00011 0.00005 2.05082 R30 2.57714 -0.00046 0.00009 -0.00093 -0.00084 2.57630 R31 2.60900 -0.00036 -0.00034 0.00035 0.00001 2.60901 R32 2.04213 0.00017 -0.00016 0.00026 0.00009 2.04222 R33 2.64244 -0.00023 0.00029 -0.00118 -0.00089 2.64154 R34 2.03552 0.00004 -0.00012 0.00027 0.00014 2.03566 R35 2.77396 -0.00004 0.00007 -0.00016 -0.00009 2.77387 R36 2.64051 -0.00013 0.00013 -0.00039 -0.00025 2.64026 R37 2.64117 0.00014 0.00013 0.00001 0.00014 2.64132 R38 2.61243 -0.00016 -0.00006 -0.00017 -0.00023 2.61220 R39 2.04117 0.00018 -0.00024 0.00073 0.00049 2.04166 R40 2.64060 0.00010 0.00012 -0.00003 0.00009 2.64069 R41 2.04039 0.00012 -0.00017 0.00050 0.00033 2.04072 R42 2.64179 -0.00007 0.00008 -0.00020 -0.00013 2.64166 R43 2.69879 0.00001 -0.00014 0.00022 0.00007 2.69886 R44 2.61106 -0.00013 -0.00014 0.00005 -0.00009 2.61097 R45 2.04062 0.00014 -0.00015 0.00050 0.00035 2.04097 R46 2.04025 0.00006 -0.00015 0.00035 0.00020 2.04044 A1 1.55425 -0.00040 -0.00024 -0.00045 -0.00069 1.55356 A2 1.90733 -0.00032 0.00120 -0.00351 -0.00231 1.90502 A3 1.78641 0.00083 -0.00030 0.00275 0.00245 1.78885 A4 1.78240 0.00084 -0.00037 0.00317 0.00280 1.78520 A5 1.91722 -0.00066 0.00036 -0.00217 -0.00181 1.91541 A6 2.10625 -0.00022 -0.00025 0.00011 -0.00013 2.10612 A7 2.25210 0.00089 0.00000 0.00201 0.00201 2.25411 A8 1.95800 -0.00012 -0.00055 0.00046 -0.00009 1.95792 A9 2.01342 -0.00086 0.00037 -0.00343 -0.00305 2.01037 A10 2.14941 0.00042 -0.00014 0.00156 0.00142 2.15082 A11 2.12035 0.00044 -0.00024 0.00186 0.00162 2.12197 A12 1.92518 -0.00016 -0.00005 -0.00033 -0.00038 1.92480 A13 2.21910 0.00005 0.00010 0.00004 0.00014 2.21925 A14 2.13889 0.00011 -0.00006 0.00030 0.00024 2.13914 A15 1.93335 -0.00009 -0.00021 0.00003 -0.00018 1.93317 A16 1.87830 -0.00007 -0.00055 -0.00008 -0.00063 1.87766 A17 1.91650 0.00017 0.00039 0.00111 0.00151 1.91800 A18 1.92898 -0.00014 0.00014 -0.00201 -0.00187 1.92710 A19 1.88594 0.00013 0.00066 0.00012 0.00078 1.88673 A20 1.92107 -0.00000 -0.00044 0.00086 0.00042 1.92149 A21 1.83239 -0.00008 -0.00045 0.00097 0.00052 1.83292 A22 1.94916 0.00010 0.00020 -0.00173 -0.00153 1.94763 A23 1.96288 -0.00011 -0.00168 0.00097 -0.00071 1.96217 A24 1.91717 0.00025 0.00088 -0.00104 -0.00016 1.91701 A25 1.95857 0.00022 0.00006 0.00156 0.00163 1.96020 A26 1.84570 -0.00036 0.00101 -0.00079 0.00022 1.84592 A27 2.09114 0.00051 -0.00169 0.00243 0.00074 2.09188 A28 2.12114 -0.00050 0.00226 -0.00368 -0.00142 2.11972 A29 2.06764 -0.00000 -0.00050 0.00107 0.00058 2.06822 A30 2.06976 -0.00007 0.00022 0.00003 0.00025 2.07001 A31 2.13718 0.00022 -0.00041 0.00061 0.00020 2.13738 A32 2.07466 -0.00016 0.00026 -0.00097 -0.00070 2.07395 A33 2.06347 0.00016 -0.00028 0.00097 0.00068 2.06415 A34 2.08976 -0.00019 0.00029 -0.00080 -0.00052 2.08924 A35 2.12838 0.00003 0.00003 -0.00007 -0.00005 2.12833 A36 2.07323 -0.00029 0.00034 -0.00217 -0.00183 2.07141 A37 2.06271 0.00018 -0.00018 0.00131 0.00112 2.06384 A38 2.14575 0.00011 -0.00013 0.00081 0.00068 2.14644 A39 2.08222 0.00070 -0.00075 0.00440 0.00366 2.08588 A40 2.04566 0.00002 0.00107 -0.00041 0.00066 2.04632 A41 2.09659 0.00036 -0.00170 0.00383 0.00213 2.09872 A42 2.13957 -0.00036 0.00064 -0.00322 -0.00258 2.13699 A43 2.22982 -0.00041 -0.00107 0.00060 -0.00048 2.22934 A44 2.04157 0.00015 0.00076 -0.00028 0.00048 2.04205 A45 2.01170 0.00027 0.00032 -0.00034 -0.00002 2.01168 A46 1.96707 0.00026 0.00063 -0.00046 0.00017 1.96725 A47 2.19309 -0.00035 -0.00075 0.00061 -0.00014 2.19295 A48 2.12170 0.00009 0.00008 -0.00007 0.00001 2.12171 A49 1.95001 -0.00001 0.00028 -0.00050 -0.00022 1.94979 A50 2.10051 0.00011 -0.00047 0.00117 0.00070 2.10121 A51 2.23264 -0.00010 0.00020 -0.00070 -0.00050 2.23214 A52 1.99541 0.00026 -0.00013 0.00094 0.00082 1.99622 A53 2.09821 -0.00026 0.00014 -0.00100 -0.00086 2.09735 A54 2.18951 0.00000 -0.00003 0.00009 0.00005 2.18956 A55 2.12064 0.00014 -0.00031 0.00079 0.00048 2.12113 A56 2.07999 -0.00006 0.00008 -0.00015 -0.00007 2.07992 A57 2.08256 -0.00008 0.00023 -0.00065 -0.00041 2.08214 A58 2.10410 0.00002 -0.00017 0.00035 0.00018 2.10429 A59 2.10662 -0.00006 0.00027 -0.00072 -0.00045 2.10617 A60 2.07244 0.00004 -0.00010 0.00036 0.00027 2.07271 A61 2.08854 0.00014 -0.00020 0.00069 0.00049 2.08903 A62 2.10054 -0.00002 -0.00019 0.00034 0.00015 2.10070 A63 2.09410 -0.00012 0.00039 -0.00103 -0.00065 2.09345 A64 2.09833 -0.00019 0.00046 -0.00130 -0.00084 2.09749 A65 2.09138 0.00029 -0.00009 0.00080 0.00071 2.09208 A66 2.09348 -0.00010 -0.00036 0.00050 0.00014 2.09362 A67 2.08808 0.00009 -0.00035 0.00088 0.00054 2.08862 A68 2.09373 -0.00012 0.00042 -0.00113 -0.00071 2.09302 A69 2.10137 0.00002 -0.00007 0.00025 0.00017 2.10155 A70 2.10476 0.00002 0.00002 0.00001 0.00004 2.10480 A71 2.07880 -0.00011 0.00035 -0.00106 -0.00071 2.07809 A72 2.09962 0.00009 -0.00037 0.00104 0.00067 2.10029 A73 3.15342 -0.00105 -0.00532 -0.02309 -0.02841 3.12501 A74 3.14198 -0.00004 -0.00034 -0.00066 -0.00100 3.14098 D1 -0.00489 0.00003 0.00264 -0.00460 -0.00196 -0.00686 D2 3.08190 0.00005 0.00185 -0.00292 -0.00107 3.08083 D3 0.00011 -0.00002 -0.00274 0.00505 0.00231 0.00242 D4 3.13413 -0.00003 -0.00096 0.00121 0.00025 3.13438 D5 -2.86750 -0.00002 -0.00281 0.00752 0.00470 -2.86280 D6 -0.79078 0.00028 -0.00193 0.00594 0.00402 -0.78676 D7 1.28121 -0.00018 -0.00163 0.00440 0.00277 1.28398 D8 0.00185 0.00015 0.00154 -0.00011 0.00143 0.00328 D9 3.13876 -0.00004 -0.00012 -0.00085 -0.00097 3.13779 D10 -0.01126 -0.00009 -0.00084 -0.00001 -0.00085 -0.01211 D11 3.13358 -0.00005 0.00062 -0.00171 -0.00109 3.13249 D12 -0.01464 0.00008 0.00091 -0.00016 0.00075 -0.01389 D13 -3.03550 -0.00009 0.00001 0.00009 0.00011 -3.03540 D14 0.00794 -0.00014 -0.00154 0.00017 -0.00136 0.00657 D15 -3.12906 0.00004 0.00009 0.00090 0.00099 -3.12807 D16 0.01717 -0.00000 -0.00002 0.00008 0.00005 0.01722 D17 -3.12750 -0.00004 -0.00140 0.00168 0.00028 -3.12722 D18 3.02501 0.00006 0.00095 -0.00041 0.00053 3.02555 D19 -0.11965 0.00002 -0.00043 0.00119 0.00076 -0.11889 D20 1.75491 -0.00018 -0.00021 -0.00317 -0.00338 1.75153 D21 -0.35557 0.00008 0.00010 -0.00067 -0.00058 -0.35614 D22 -2.44657 0.00003 0.00073 -0.00230 -0.00156 -2.44813 D23 -1.24032 -0.00024 -0.00131 -0.00251 -0.00382 -1.24415 D24 2.93239 0.00003 -0.00101 -0.00001 -0.00102 2.93137 D25 0.84138 -0.00002 -0.00037 -0.00164 -0.00201 0.83937 D26 0.00849 -0.00003 -0.00177 0.00280 0.00103 0.00952 D27 -3.08085 -0.00003 -0.00099 0.00117 0.00018 -3.08067 D28 -0.00855 0.00002 -0.00035 0.00111 0.00077 -0.00778 D29 -3.13900 0.00002 0.00097 -0.00162 -0.00065 -3.13966 D30 1.19192 0.00040 0.01843 -0.00024 0.01819 1.21010 D31 -0.90616 0.00020 0.01799 0.00180 0.01978 -0.88638 D32 -2.95400 0.00034 0.01611 0.00249 0.01861 -2.93540 D33 -3.01108 0.00016 0.01770 -0.00162 0.01608 -2.99500 D34 1.17403 -0.00004 0.01726 0.00042 0.01767 1.19171 D35 -0.87381 0.00011 0.01538 0.00111 0.01650 -0.85731 D36 -0.90809 0.00016 0.01765 -0.00169 0.01596 -0.89213 D37 -3.00617 -0.00004 0.01721 0.00034 0.01755 -2.98861 D38 1.22918 0.00011 0.01534 0.00103 0.01637 1.24555 D39 -0.04878 -0.00043 -0.00253 -0.00362 -0.00615 -0.05493 D40 -3.10237 -0.00052 -0.00345 -0.00136 -0.00481 -3.10718 D41 1.97690 -0.00031 -0.00242 -0.00410 -0.00652 1.97038 D42 -1.07670 -0.00041 -0.00334 -0.00184 -0.00518 -1.08188 D43 -2.18925 -0.00012 -0.00125 -0.00327 -0.00453 -2.19378 D44 1.04035 -0.00022 -0.00217 -0.00101 -0.00319 1.03716 D45 0.09223 -0.00002 -0.00122 0.00136 0.00013 0.09237 D46 -3.03298 0.00003 -0.00163 0.00302 0.00139 -3.03159 D47 -1.96922 0.00001 0.00045 -0.00162 -0.00117 -1.97039 D48 1.18876 0.00006 0.00004 0.00004 0.00009 1.18884 D49 2.22393 -0.00020 -0.00130 -0.00073 -0.00202 2.22191 D50 -0.90128 -0.00015 -0.00171 0.00094 -0.00077 -0.90205 D51 -3.08432 0.00002 -0.00096 0.00217 0.00121 -3.08311 D52 -0.00411 -0.00016 0.00061 -0.00406 -0.00345 -0.00756 D53 -0.02804 0.00008 0.00007 -0.00026 -0.00019 -0.02823 D54 3.05217 -0.00009 0.00164 -0.00650 -0.00486 3.04731 D55 0.05398 -0.00045 0.00050 -0.00612 -0.00563 0.04835 D56 3.13935 0.00004 0.00074 -0.00190 -0.00117 3.13819 D57 -3.00076 -0.00057 -0.00035 -0.00396 -0.00431 -3.00507 D58 0.08461 -0.00008 -0.00011 0.00026 0.00015 0.08476 D59 3.13904 -0.00011 -0.00071 -0.00114 -0.00185 3.13719 D60 -0.06316 -0.00002 -0.00009 0.00050 0.00041 -0.06275 D61 0.05659 0.00005 -0.00220 0.00482 0.00261 0.05920 D62 3.13757 0.00014 -0.00158 0.00646 0.00488 -3.14074 D63 -3.10265 0.00002 0.00083 0.00064 0.00147 -3.10119 D64 0.09582 0.00006 0.00013 0.00166 0.00179 0.09761 D65 0.10044 -0.00008 0.00022 -0.00109 -0.00087 0.09957 D66 -2.98427 -0.00004 -0.00048 -0.00007 -0.00055 -2.98482 D67 -0.04410 0.00010 -0.00028 0.00116 0.00089 -0.04321 D68 3.03774 0.00006 0.00046 0.00010 0.00056 3.03831 D69 3.03600 0.00047 0.00056 0.00345 0.00401 3.04000 D70 -0.04779 -0.00001 0.00022 -0.00075 -0.00053 -0.04832 D71 0.09565 -0.00002 0.00061 -0.00205 -0.00144 0.09421 D72 -3.10527 -0.00000 -0.00024 -0.00023 -0.00047 -3.10574 D73 -3.06208 -0.00007 0.00102 -0.00369 -0.00267 -3.06476 D74 0.02018 -0.00005 0.00017 -0.00187 -0.00170 0.01848 D75 0.00475 0.00001 0.00241 -0.00470 -0.00230 0.00245 D76 3.13452 0.00000 0.00101 -0.00181 -0.00080 3.13373 D77 -3.12856 0.00001 0.00046 -0.00051 -0.00005 -3.12861 D78 0.00122 0.00001 -0.00094 0.00238 0.00145 0.00267 D79 -3.06121 -0.00002 -0.00062 0.00064 0.00003 -3.06118 D80 0.08050 -0.00002 -0.00035 0.00025 -0.00010 0.08040 D81 0.09284 -0.00002 0.00085 -0.00242 -0.00156 0.09128 D82 -3.04864 -0.00002 0.00112 -0.00281 -0.00169 -3.05033 D83 -3.13864 0.00001 0.00013 -0.00011 0.00002 -3.13862 D84 0.00944 0.00001 -0.00000 0.00024 0.00024 0.00967 D85 0.00284 0.00000 -0.00013 0.00028 0.00015 0.00299 D86 -3.13227 0.00000 -0.00027 0.00063 0.00036 -3.13190 D87 3.13893 -0.00001 -0.00012 0.00008 -0.00004 3.13890 D88 -0.00103 -0.00001 -0.00005 -0.00018 -0.00023 -0.00126 D89 -0.00255 -0.00000 0.00014 -0.00030 -0.00016 -0.00271 D90 3.14067 -0.00001 0.00021 -0.00057 -0.00035 3.14032 D91 -0.00112 0.00000 0.00003 -0.00006 -0.00003 -0.00115 D92 -3.14057 0.00000 -0.00005 0.00012 0.00007 -3.14050 D93 3.13411 -0.00000 0.00017 -0.00041 -0.00024 3.13387 D94 -0.00534 -0.00000 0.00009 -0.00022 -0.00014 -0.00548 D95 -0.00091 -0.00000 0.00007 -0.00015 -0.00008 -0.00099 D96 -3.14159 -0.00000 -0.00003 0.00001 -0.00002 3.14157 D97 3.13855 -0.00000 0.00015 -0.00033 -0.00018 3.13837 D98 -0.00213 -0.00000 0.00005 -0.00017 -0.00012 -0.00226 D99 0.00120 0.00000 -0.00007 0.00013 0.00007 0.00127 D100 -3.14132 0.00000 -0.00010 0.00021 0.00011 -3.14121 D101 -3.14131 0.00000 0.00004 -0.00002 0.00001 -3.14129 D102 -0.00064 0.00000 -0.00000 0.00005 0.00005 -0.00058 D103 0.00055 0.00000 -0.00004 0.00009 0.00005 0.00060 D104 3.14050 0.00000 -0.00011 0.00036 0.00025 3.14074 D105 -3.14012 0.00000 -0.00000 0.00001 0.00001 -3.14011 D106 -0.00017 0.00000 -0.00008 0.00028 0.00021 0.00003 Item Value Threshold Converged? Maximum Force 0.001047 0.000002 NO RMS Force 0.000257 0.000001 NO Maximum Displacement 0.100839 0.000006 NO RMS Displacement 0.016291 0.000004 NO Predicted change in Energy=-5.463502D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229569 5.332332 7.764160 2 9 0 -0.229680 7.368904 1.471435 3 9 0 3.053102 10.093300 4.830397 4 8 0 2.782867 5.889677 5.084135 5 1 0 1.837354 5.703605 5.038201 6 7 0 4.855424 6.242538 1.500170 7 7 0 4.813439 8.240970 2.550384 8 7 0 4.713556 7.230972 3.442700 9 7 0 1.915504 7.706577 8.765735 10 7 0 -0.159741 9.177388 15.913346 11 6 0 4.900505 7.595804 1.405480 12 6 0 4.727720 6.051718 2.797346 13 6 0 4.465210 7.502384 4.833743 14 6 0 2.975682 7.280811 5.177435 15 6 0 2.077124 8.054563 4.162428 16 6 0 1.272804 7.348457 3.268776 17 6 0 0.540671 8.057775 2.334348 18 6 0 0.528361 9.450850 2.310466 19 6 0 1.361335 10.134850 3.170359 20 6 0 2.133833 9.439119 4.052313 21 6 0 2.624780 7.807685 6.503651 22 6 0 2.249362 7.093767 7.624152 23 6 0 1.777725 5.494790 9.377958 24 6 0 1.656461 6.837176 9.748455 25 6 0 1.269466 7.321586 11.078954 26 6 0 1.084834 6.444472 12.150705 27 6 0 0.716877 6.922095 13.394603 28 6 0 0.529431 8.294185 13.581536 29 6 0 0.714191 9.180220 12.516197 30 6 0 1.081669 8.692429 11.276833 31 6 0 0.149227 8.791710 14.865126 32 1 0 5.006361 8.118953 0.469769 33 1 0 4.646200 5.109588 3.310681 34 1 0 1.246686 6.270052 3.240665 35 1 0 -0.177412 9.947075 1.652134 36 1 0 2.644486 8.881251 6.626026 37 1 0 1.610315 4.622500 9.987463 38 1 0 1.232737 5.381662 12.024923 39 1 0 0.576048 6.241265 14.220935 40 1 0 0.568550 10.239940 12.665390 41 1 0 1.226516 9.367011 10.446271 42 1 0 4.747445 8.531273 5.021886 43 1 0 5.058407 6.832723 5.453330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056481 0.000000 3 F 5.652608 5.429698 0.000000 4 O 2.792724 4.931040 4.219936 0.000000 5 H 2.778944 4.446085 4.559676 0.964742 0.000000 6 N 6.852822 5.208436 5.400661 4.155094 4.681544 7 N 6.505384 5.230457 3.424671 4.008952 4.635141 8 N 5.333858 5.323579 3.588277 2.867218 3.626432 9 N 2.595925 7.610693 4.741040 4.196144 4.232318 10 N 9.322150 14.554872 11.575535 11.693579 11.589838 11 C 7.258789 5.135624 4.623899 4.574687 5.114681 12 C 5.606025 5.298003 4.824109 3.006346 3.673803 13 C 4.277214 5.776238 2.950746 2.343886 3.191087 14 C 3.323311 4.900668 2.834876 1.407528 1.950065 15 C 4.517329 3.610113 2.356939 2.456491 2.520212 16 C 5.018828 2.342715 3.625228 2.775582 2.480951 17 C 6.305813 1.346329 4.084842 4.158055 3.812391 18 C 7.042662 2.369198 3.624515 5.045591 4.816206 19 C 6.702314 3.614987 2.370554 4.868756 4.832324 20 C 5.536486 4.066069 1.370555 3.752925 3.874782 21 C 2.805788 5.802041 2.864834 2.391396 2.682300 22 C 1.767101 6.639071 4.177112 2.861144 2.964699 23 C 1.683716 8.369891 6.591903 4.427546 4.345187 24 C 2.555471 8.505840 6.061373 4.891056 4.848113 25 C 3.983313 9.723893 7.064574 6.346542 6.279415 26 C 4.667874 10.799506 8.412783 7.288863 7.190472 27 C 6.042968 11.969024 9.426564 8.625432 8.518782 28 C 6.745732 12.169097 9.283758 9.114025 9.022768 29 C 6.299561 11.232031 8.085526 8.387052 8.322786 30 C 4.994677 9.980841 6.885167 7.007068 6.958783 31 C 8.168160 13.474380 10.527222 10.536871 10.438133 32 H 8.287580 5.383497 5.169947 5.586231 6.061937 33 H 5.071804 5.679924 5.448383 2.688064 3.350641 34 H 4.723070 2.552901 4.517479 2.429593 1.975067 35 H 8.027844 2.585025 4.534199 6.083121 5.790662 36 H 3.749977 6.092441 2.204612 3.368397 3.642813 37 H 2.414625 9.135154 7.655495 5.198388 5.071048 38 H 4.376095 10.838076 8.790589 7.129903 7.020220 39 H 6.726829 12.824605 10.447783 9.406103 9.284534 40 H 7.132016 11.583809 8.220803 9.016841 8.964497 41 H 4.947572 9.309169 5.949954 6.577735 6.560556 42 H 4.908460 6.223229 2.312443 3.292639 4.057659 43 H 3.948851 6.641298 3.878228 2.490727 3.438374 6 7 8 9 10 6 N 0.000000 7 N 2.257973 0.000000 8 N 2.184159 1.351407 0.000000 9 N 7.973392 6.878531 6.032412 0.000000 10 N 15.540427 14.289092 13.529766 7.586717 0.000000 11 C 1.357323 1.317052 2.078056 7.943290 15.446219 12 C 1.317341 2.204804 1.344366 6.802116 14.341776 13 C 3.584995 2.424974 1.438868 4.690763 12.122434 14 C 4.258371 3.346738 2.456012 3.765787 11.344058 15 C 4.253234 3.181328 2.854309 4.619270 12.014507 16 C 4.145623 3.721393 3.447148 5.545978 12.856217 17 C 4.754790 4.282147 4.396023 6.586065 13.643068 18 C 5.447321 4.459065 4.870900 6.829141 13.623018 19 C 5.490745 3.985997 4.443429 6.124692 12.869115 20 C 4.913107 3.297217 3.450002 5.026502 12.083587 21 C 5.697393 4.539415 3.750334 2.372829 9.908178 22 C 6.709643 5.799456 4.855473 1.337987 8.880090 23 C 8.490636 7.960705 6.845489 2.299086 7.747683 24 C 8.866857 7.984320 7.018793 1.337422 6.839669 25 C 10.284772 9.281245 8.377490 2.432398 5.371963 26 C 11.300090 10.454476 9.466550 3.706877 4.814069 27 C 12.612173 11.666976 10.728897 4.845465 3.492689 28 C 12.995494 11.833929 11.019679 5.045634 2.586957 29 C 12.129824 10.816813 10.105585 4.204847 3.507761 30 C 10.762265 9.501623 8.757860 2.823615 4.824265 31 C 14.396827 13.179949 12.399227 6.442035 1.158867 32 H 2.146029 2.093100 3.116499 8.862647 16.319098 33 H 2.145997 3.226697 2.126555 6.630133 14.087982 34 H 4.006628 4.133126 3.603245 5.747811 13.077748 35 H 6.251090 5.350350 5.874088 7.746190 14.281978 36 H 6.174582 4.661028 4.139812 2.547475 9.705962 37 H 9.229810 8.869243 7.698581 3.331259 7.680898 38 H 11.164022 10.524445 9.444077 4.061244 5.609489 39 H 13.421286 12.576011 11.587443 5.805212 3.467918 40 H 12.610259 11.150260 10.549549 4.841438 3.494087 41 H 10.147120 8.745228 8.110002 2.460884 5.643277 42 H 4.201482 2.489368 2.045913 4.766174 11.963354 43 H 4.002124 3.235779 2.078499 4.649030 11.922183 11 12 13 14 15 11 C 0.000000 12 C 2.085987 0.000000 13 C 3.457050 2.514012 0.000000 14 C 4.246388 3.200802 1.544640 0.000000 15 C 3.972744 3.591725 2.541362 1.560878 0.000000 16 C 4.085740 3.720245 3.558690 2.558779 1.394320 17 C 4.481559 4.665834 4.685877 3.823100 2.388006 18 C 4.834856 5.424552 5.065790 4.349478 2.788915 19 C 4.699710 5.305059 4.396676 3.844478 2.413327 20 C 4.249472 4.447210 3.129999 2.575443 1.390085 21 C 5.587054 4.608956 2.503794 1.469550 2.417065 22 C 6.778826 5.525050 3.586549 2.559091 3.596711 23 C 8.816259 7.233056 5.648265 4.719042 5.817545 24 C 8.983572 7.639862 5.699646 4.778219 5.732599 25 C 10.336137 9.064056 7.017701 6.143350 7.001992 26 C 11.460575 10.045407 8.129210 7.273325 8.209117 27 C 12.715962 11.364254 9.363496 8.529520 9.400309 28 C 12.955708 11.787835 9.625029 8.811355 9.548423 29 C 11.978465 10.970506 8.712369 7.910722 8.538744 30 C 10.640945 9.600456 7.374142 6.540842 7.211974 31 C 14.323649 13.194752 10.996305 10.204069 10.899905 32 H 1.077240 3.125494 4.440414 5.195023 4.713842 33 H 3.142567 1.075996 2.842173 3.315058 3.999812 34 H 4.298362 3.515935 3.796768 2.786062 2.173421 35 H 5.601300 6.367545 6.136211 5.429431 3.868606 36 H 5.830618 5.196626 2.903204 2.183923 2.659818 37 H 9.660037 7.966094 6.557819 5.662792 6.777020 38 H 11.451092 9.889998 8.164521 7.316605 8.347228 39 H 13.593071 12.156097 10.238915 9.414021 10.330288 40 H 12.350824 11.498617 9.165853 8.403582 8.907976 41 H 9.918230 9.041884 6.742881 5.930636 6.475550 42 H 3.738572 3.331240 1.083358 2.174165 2.845440 43 H 4.122174 2.788113 1.088217 2.148172 3.470932 16 17 18 19 20 16 C 0.000000 17 C 1.382862 0.000000 18 C 2.427470 1.393335 0.000000 19 C 2.789535 2.384669 1.378811 0.000000 20 C 2.392941 2.719868 2.368905 1.363318 0.000000 21 C 3.535979 4.667885 4.967673 4.257091 2.985241 22 C 4.470775 5.641893 6.062421 5.465624 4.274582 23 C 6.404149 7.596817 8.195167 7.761302 6.636794 24 C 6.511131 7.596304 7.964144 7.364312 6.280447 25 C 7.810224 8.805751 9.053694 8.394567 7.389503 26 C 8.929791 9.962917 10.304284 9.712978 8.697830 27 C 10.150034 11.119804 11.370498 10.736493 9.778627 28 C 10.382678 11.249678 11.330265 10.605315 9.730933 29 C 9.443632 10.245001 10.211010 9.416729 8.586020 30 C 8.122300 8.981286 9.015381 8.238550 7.338820 31 C 11.739707 12.558355 12.577667 11.833884 11.012480 32 H 4.729435 4.839710 5.021414 4.964196 4.777958 33 H 4.048962 5.147854 6.066595 6.005271 5.060321 34 H 1.079088 2.125046 3.390979 3.867138 3.389512 35 H 3.386661 2.133194 1.085245 2.169795 3.370569 36 H 3.937270 4.850016 4.840092 3.893536 2.682533 37 H 7.258478 8.456679 9.133448 8.770456 7.661586 38 H 8.974407 10.077091 10.555809 10.050504 8.990964 39 H 11.030010 12.024637 12.335436 11.742738 10.772828 40 H 9.856621 10.559027 10.385024 9.528649 8.790706 41 H 7.456080 8.245470 8.166136 7.317557 6.458415 42 H 4.067625 5.014380 5.098832 4.179156 2.931761 43 H 4.401028 5.624832 6.103564 5.457503 4.160442 21 22 23 24 25 21 C 0.000000 22 C 1.380630 0.000000 23 C 3.785317 2.419711 0.000000 24 C 3.522539 2.220368 1.397845 0.000000 25 C 4.796515 3.598299 2.547331 1.467871 0.000000 26 C 6.009908 4.718834 3.011664 2.500356 1.397164 27 C 7.204830 5.972946 4.392725 3.766222 2.413955 28 C 7.397541 6.315821 5.202395 4.252715 2.785053 29 C 6.456385 5.535535 4.956011 3.746749 2.414233 30 C 5.093842 4.154673 3.783532 2.471496 1.397725 31 C 8.775587 7.728214 6.605354 5.680870 4.213230 32 H 6.494348 7.735454 9.831895 9.947804 11.276302 33 H 4.643374 5.318630 6.722230 7.305342 8.754503 34 H 3.861417 4.571523 6.208817 6.545294 7.908541 35 H 5.997207 7.049510 9.128732 8.864817 9.891996 36 H 1.080698 2.085061 4.448879 3.860569 4.914448 37 H 4.828197 3.478618 1.077225 2.228014 2.931313 38 H 6.189330 4.830281 2.704854 2.735026 2.158590 39 H 8.136795 6.858884 5.045362 4.639556 3.394108 40 H 6.936207 6.175566 5.897945 4.612035 3.394828 41 H 4.464403 3.765397 4.054531 2.659299 2.141471 42 H 2.687919 3.883121 6.083981 5.896151 7.088564 43 H 2.824228 3.559683 5.287309 5.479174 6.800198 26 27 28 29 30 26 C 0.000000 27 C 1.382316 0.000000 28 C 2.403578 1.397394 0.000000 29 C 2.784830 2.422959 1.397906 0.000000 30 C 2.411840 2.784260 2.403169 1.381667 0.000000 31 C 3.708499 2.445429 1.428177 2.446956 3.708794 32 H 12.434892 13.670533 13.856120 12.832203 11.511938 33 H 9.623475 10.973160 11.514335 10.806122 9.434098 34 H 8.913217 10.188637 10.561496 9.735920 8.394948 35 H 11.139187 12.158776 12.064091 10.927529 9.787454 36 H 6.236384 7.305313 7.293642 6.205605 4.909995 37 H 2.876688 4.206539 5.250423 5.288700 4.301891 38 H 1.080399 2.124869 3.376459 3.865137 3.397593 39 H 2.141497 1.079901 2.150694 3.400393 3.864142 40 H 3.864845 3.400272 2.151004 1.080036 2.141535 41 H 3.386208 3.863937 3.386262 2.140551 1.079757 42 H 8.281879 9.430658 9.545441 8.535395 7.251775 43 H 7.797105 9.051004 9.418876 8.617833 7.292883 31 32 33 34 35 31 C 0.000000 32 H 15.207586 0.000000 33 H 12.933908 4.154128 0.000000 34 H 11.945346 5.023093 3.592809 0.000000 35 H 13.267431 5.622413 7.029886 4.251116 0.000000 36 H 8.609129 6.637700 5.405906 4.498098 5.817103 37 H 6.580934 10.693213 7.350732 6.954563 10.051108 38 H 4.568279 12.460120 9.362893 8.829078 11.420432 39 H 2.664944 14.568732 11.699593 11.000769 13.125375 40 H 2.666842 13.150130 11.421835 10.249162 11.042374 41 H 4.584518 10.741298 8.985351 7.842980 8.924367 42 H 10.867419 4.578080 3.827062 4.532238 6.133020 43 H 10.794423 5.147133 2.780298 4.443164 7.180674 36 37 38 39 40 36 H 0.000000 37 H 5.523199 0.000000 38 H 6.586975 2.206839 0.000000 39 H 8.302445 4.648914 2.447984 0.000000 40 H 6.529123 6.309692 4.945120 4.290592 0.000000 41 H 4.103763 4.782071 4.286629 4.943833 2.473744 42 H 2.667993 7.055284 8.444865 10.356987 8.877266 43 H 3.376196 6.110056 7.741263 9.864697 9.153237 41 42 43 41 H 0.000000 42 H 6.520686 0.000000 43 H 6.784944 1.779863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3348486 0.0584922 0.0557249 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.4631509798 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.4279512566 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= 0.011456 -0.006385 0.003555 Rot= 1.000000 0.000082 0.000016 -0.000402 Ang= 0.05 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= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 2996 2902. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2069 666. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79996169 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000297240 -0.000226328 -0.000256368 2 9 0.000160962 0.000176580 0.000221634 3 9 -0.000121096 0.000046599 0.000131487 4 8 -0.000010686 -0.000426702 0.000451288 5 1 -0.000019357 0.000029985 -0.000029631 6 7 0.000009128 -0.000222294 0.000265089 7 7 0.000064532 0.000298072 0.000056873 8 7 -0.000174815 0.000023443 0.000010012 9 7 0.000035481 -0.000020203 0.000028850 10 7 0.000014844 0.000588857 -0.000228672 11 6 -0.000095235 -0.000120428 0.000370383 12 6 0.000074210 -0.000094558 -0.000505661 13 6 0.000166807 0.000014806 -0.000100473 14 6 0.000255040 0.000664301 -0.000602444 15 6 -0.000111829 -0.000523150 0.000103130 16 6 -0.000008657 0.000159095 0.000119593 17 6 -0.000160219 -0.000328988 -0.000194653 18 6 0.000091554 0.000339865 0.000049706 19 6 0.000023577 -0.000413062 -0.000009369 20 6 -0.000167790 0.000445352 -0.000095920 21 6 -0.000137378 -0.000007237 0.000257665 22 6 -0.000189630 0.000256675 -0.000039546 23 6 -0.000238496 0.000103671 0.000085435 24 6 0.000214787 -0.000064478 -0.000181644 25 6 0.000037822 -0.000076703 -0.000002250 26 6 -0.000063347 0.000098323 0.000123493 27 6 0.000023626 -0.000143511 -0.000002668 28 6 -0.000022762 0.000836362 -0.000169193 29 6 0.000074930 -0.000201168 -0.000212881 30 6 -0.000045535 0.000234772 0.000092462 31 6 -0.000006181 -0.001303761 0.000438300 32 1 -0.000013125 -0.000006086 0.000057520 33 1 -0.000009902 -0.000001775 -0.000047404 34 1 0.000013886 -0.000001438 -0.000154774 35 1 0.000012682 0.000000779 0.000019053 36 1 0.000012163 0.000024832 -0.000027227 37 1 -0.000028761 0.000036546 -0.000001052 38 1 -0.000012679 -0.000002476 0.000019733 39 1 -0.000000306 -0.000001972 0.000013867 40 1 0.000002021 0.000019718 -0.000000635 41 1 0.000009845 -0.000036909 -0.000005750 42 1 0.000036410 -0.000154242 0.000010038 43 1 0.000006238 -0.000021165 -0.000057397 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303761 RMS 0.000233120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001385426 RMS 0.000150435 Search for a local minimum. Step number 6 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= -4.14D-05 DEPred=-5.46D-05 R= 7.57D-01 TightC=F SS= 1.41D+00 RLast= 6.42D-02 DXNew= 5.4251D-01 1.9245D-01 Trust test= 7.57D-01 RLast= 6.42D-02 DXMaxT set to 3.23D-01 ITU= 1 1 0 -1 1 0 Eigenvalues --- 0.00340 0.00947 0.01157 0.01204 0.01216 Eigenvalues --- 0.01358 0.01495 0.01622 0.01683 0.01716 Eigenvalues --- 0.01780 0.01842 0.01872 0.01991 0.02087 Eigenvalues --- 0.02122 0.02124 0.02141 0.02160 0.02184 Eigenvalues --- 0.02192 0.02225 0.02226 0.02251 0.02256 Eigenvalues --- 0.02258 0.02260 0.02271 0.02286 0.02344 Eigenvalues --- 0.02359 0.02494 0.02505 0.02550 0.02584 Eigenvalues --- 0.03214 0.04185 0.05511 0.05858 0.06957 Eigenvalues --- 0.07048 0.07862 0.09267 0.12009 0.12675 Eigenvalues --- 0.15682 0.15981 0.15991 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16006 0.16018 0.16040 Eigenvalues --- 0.16183 0.17047 0.19606 0.21375 0.22047 Eigenvalues --- 0.22124 0.22971 0.23428 0.23504 0.23638 Eigenvalues --- 0.23742 0.23922 0.24373 0.24878 0.24931 Eigenvalues --- 0.24957 0.24991 0.24999 0.25434 0.25643 Eigenvalues --- 0.26672 0.27852 0.28194 0.29589 0.34257 Eigenvalues --- 0.34804 0.34979 0.35446 0.35637 0.35780 Eigenvalues --- 0.35844 0.35881 0.35921 0.35957 0.35982 Eigenvalues --- 0.36033 0.36305 0.36332 0.36400 0.38245 Eigenvalues --- 0.40144 0.41281 0.42153 0.42833 0.42921 Eigenvalues --- 0.44134 0.44505 0.44913 0.46088 0.46208 Eigenvalues --- 0.46772 0.47092 0.47287 0.47343 0.48798 Eigenvalues --- 0.49005 0.50140 0.52035 0.52279 0.53092 Eigenvalues --- 0.53790 0.54283 0.54627 0.56383 0.57102 Eigenvalues --- 0.60259 0.64398 1.28738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-6.24836598D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.01569 -0.10327 0.08757 Iteration 1 RMS(Cart)= 0.00997720 RMS(Int)= 0.00007010 Iteration 2 RMS(Cart)= 0.00008002 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33934 0.00013 -0.00018 0.00184 0.00165 3.34099 R2 3.18176 0.00014 -0.00022 0.00160 0.00137 3.18313 R3 2.54419 -0.00032 0.00012 -0.00136 -0.00124 2.54295 R4 2.58997 0.00002 0.00004 0.00062 0.00066 2.59063 R5 1.82310 0.00001 -0.00018 0.00130 0.00112 1.82422 R6 2.65984 0.00037 -0.00009 0.00141 0.00132 2.66116 R7 2.56497 0.00007 0.00005 -0.00032 -0.00027 2.56470 R8 2.48941 -0.00048 0.00006 -0.00041 -0.00035 2.48906 R9 2.55379 -0.00013 -0.00001 0.00071 0.00070 2.55449 R10 2.48887 -0.00010 -0.00002 -0.00005 -0.00007 2.48880 R11 2.54048 0.00024 -0.00005 0.00057 0.00052 2.54100 R12 2.71907 -0.00021 0.00009 -0.00085 -0.00076 2.71831 R13 2.52843 -0.00012 -0.00003 -0.00008 -0.00010 2.52832 R14 2.52736 -0.00012 -0.00001 -0.00072 -0.00073 2.52663 R15 2.18994 -0.00001 0.00002 -0.00019 -0.00017 2.18977 R16 2.03569 -0.00005 -0.00004 0.00034 0.00030 2.03599 R17 2.03334 -0.00002 -0.00008 0.00040 0.00031 2.03365 R18 2.91895 0.00002 0.00007 -0.00067 -0.00059 2.91835 R19 2.04725 -0.00013 -0.00014 0.00040 0.00026 2.04751 R20 2.05643 -0.00002 -0.00007 0.00050 0.00043 2.05686 R21 2.94963 -0.00003 0.00051 -0.00322 -0.00271 2.94692 R22 2.77705 -0.00001 -0.00019 0.00173 0.00154 2.77859 R23 2.63488 -0.00001 -0.00006 0.00029 0.00022 2.63511 R24 2.62688 0.00028 0.00028 -0.00011 0.00016 2.62704 R25 2.61323 0.00001 -0.00005 0.00033 0.00028 2.61351 R26 2.03918 0.00001 -0.00003 0.00043 0.00039 2.03957 R27 2.63302 0.00011 0.00005 -0.00011 -0.00006 2.63296 R28 2.60557 -0.00027 0.00007 -0.00089 -0.00083 2.60475 R29 2.05082 -0.00002 -0.00002 0.00013 0.00011 2.05092 R30 2.57630 -0.00025 0.00002 -0.00055 -0.00053 2.57577 R31 2.60901 -0.00032 -0.00011 -0.00048 -0.00060 2.60841 R32 2.04222 0.00002 -0.00005 0.00006 0.00000 2.04223 R33 2.64154 -0.00006 0.00008 -0.00032 -0.00024 2.64130 R34 2.03566 -0.00003 -0.00004 0.00017 0.00013 2.03579 R35 2.77387 0.00006 0.00002 -0.00006 -0.00003 2.77384 R36 2.64026 0.00004 0.00004 -0.00026 -0.00022 2.64004 R37 2.64132 0.00010 0.00005 0.00014 0.00019 2.64150 R38 2.61220 -0.00013 -0.00002 -0.00027 -0.00029 2.61191 R39 2.04166 -0.00000 -0.00008 0.00052 0.00045 2.04210 R40 2.64069 0.00003 0.00004 -0.00002 0.00003 2.64072 R41 2.04072 0.00001 -0.00005 0.00037 0.00032 2.04104 R42 2.64166 0.00007 0.00002 -0.00006 -0.00003 2.64163 R43 2.69886 -0.00006 -0.00005 0.00011 0.00006 2.69893 R44 2.61097 -0.00011 -0.00005 -0.00010 -0.00015 2.61082 R45 2.04097 0.00002 -0.00005 0.00039 0.00034 2.04132 R46 2.04044 -0.00002 -0.00005 0.00022 0.00018 2.04062 A1 1.55356 -0.00019 -0.00009 -0.00063 -0.00072 1.55284 A2 1.90502 -0.00006 0.00037 -0.00264 -0.00226 1.90276 A3 1.78885 -0.00012 -0.00007 0.00191 0.00185 1.79070 A4 1.78520 -0.00031 -0.00008 0.00194 0.00186 1.78706 A5 1.91541 0.00014 0.00009 -0.00130 -0.00121 1.91420 A6 2.10612 -0.00025 -0.00009 -0.00022 -0.00030 2.10582 A7 2.25411 0.00011 0.00003 0.00167 0.00170 2.25581 A8 1.95792 -0.00011 -0.00019 0.00004 -0.00015 1.95777 A9 2.01037 0.00029 0.00008 -0.00218 -0.00210 2.00826 A10 2.15082 -0.00012 -0.00003 0.00108 0.00105 2.15188 A11 2.12197 -0.00017 -0.00006 0.00110 0.00104 2.12301 A12 1.92480 0.00000 -0.00002 -0.00036 -0.00038 1.92442 A13 2.21925 -0.00004 0.00004 -0.00005 -0.00001 2.21924 A14 2.13914 0.00004 -0.00002 0.00041 0.00039 2.13953 A15 1.93317 -0.00017 -0.00007 -0.00068 -0.00076 1.93241 A16 1.87766 0.00004 -0.00020 0.00026 0.00006 1.87772 A17 1.91800 0.00002 0.00016 0.00057 0.00073 1.91873 A18 1.92710 0.00010 0.00002 -0.00116 -0.00115 1.92596 A19 1.88673 0.00005 0.00024 0.00026 0.00050 1.88722 A20 1.92149 -0.00004 -0.00014 0.00077 0.00062 1.92211 A21 1.83292 -0.00018 -0.00015 0.00028 0.00014 1.83305 A22 1.94763 0.00017 0.00005 -0.00111 -0.00107 1.94656 A23 1.96217 -0.00015 -0.00058 -0.00133 -0.00192 1.96026 A24 1.91701 0.00022 0.00030 0.00054 0.00084 1.91784 A25 1.96020 0.00019 0.00005 0.00144 0.00149 1.96169 A26 1.84592 -0.00023 0.00035 0.00020 0.00054 1.84646 A27 2.09188 0.00026 -0.00056 0.00160 0.00103 2.09291 A28 2.11972 -0.00013 0.00075 -0.00173 -0.00099 2.11874 A29 2.06822 -0.00012 -0.00016 0.00001 -0.00015 2.06807 A30 2.07001 0.00002 0.00008 -0.00019 -0.00011 2.06990 A31 2.13738 0.00010 -0.00014 0.00086 0.00072 2.13810 A32 2.07395 -0.00012 0.00008 -0.00096 -0.00088 2.07307 A33 2.06415 0.00001 -0.00009 0.00055 0.00046 2.06461 A34 2.08924 -0.00002 0.00009 -0.00080 -0.00071 2.08853 A35 2.12833 0.00001 0.00001 0.00035 0.00036 2.12869 A36 2.07141 -0.00007 0.00009 -0.00079 -0.00070 2.07070 A37 2.06384 0.00005 -0.00004 0.00055 0.00051 2.06435 A38 2.14644 0.00003 -0.00003 0.00024 0.00021 2.14664 A39 2.08588 0.00018 -0.00020 0.00135 0.00115 2.08703 A40 2.04632 0.00004 0.00038 -0.00072 -0.00034 2.04597 A41 2.09872 -0.00002 -0.00055 0.00143 0.00088 2.09960 A42 2.13699 -0.00001 0.00018 -0.00058 -0.00041 2.13658 A43 2.22934 -0.00044 -0.00037 -0.00108 -0.00146 2.22788 A44 2.04205 0.00019 0.00027 0.00051 0.00078 2.04282 A45 2.01168 0.00025 0.00011 0.00055 0.00066 2.01234 A46 1.96725 0.00017 0.00022 0.00002 0.00024 1.96749 A47 2.19295 -0.00033 -0.00026 -0.00018 -0.00043 2.19252 A48 2.12171 0.00016 0.00003 0.00019 0.00021 2.12193 A49 1.94979 0.00005 0.00009 -0.00015 -0.00006 1.94973 A50 2.10121 0.00000 -0.00015 0.00096 0.00081 2.10202 A51 2.23214 -0.00005 0.00006 -0.00081 -0.00075 2.23139 A52 1.99622 0.00008 -0.00003 0.00073 0.00070 1.99692 A53 2.09735 -0.00003 0.00004 -0.00055 -0.00051 2.09684 A54 2.18956 -0.00004 -0.00001 -0.00018 -0.00019 2.18938 A55 2.12113 0.00001 -0.00010 0.00058 0.00048 2.12160 A56 2.07992 0.00001 0.00003 -0.00014 -0.00012 2.07980 A57 2.08214 -0.00002 0.00007 -0.00043 -0.00036 2.08178 A58 2.10429 0.00006 -0.00005 0.00034 0.00029 2.10458 A59 2.10617 -0.00001 0.00008 -0.00042 -0.00034 2.10583 A60 2.07271 -0.00005 -0.00003 0.00008 0.00005 2.07276 A61 2.08903 -0.00002 -0.00006 0.00041 0.00035 2.08939 A62 2.10070 0.00002 -0.00006 0.00029 0.00023 2.10093 A63 2.09345 0.00000 0.00012 -0.00070 -0.00058 2.09287 A64 2.09749 -0.00002 0.00014 -0.00092 -0.00078 2.09671 A65 2.09208 -0.00030 -0.00002 -0.00016 -0.00018 2.09190 A66 2.09362 0.00032 -0.00012 0.00109 0.00097 2.09458 A67 2.08862 0.00005 -0.00011 0.00074 0.00063 2.08925 A68 2.09302 -0.00002 0.00013 -0.00084 -0.00070 2.09232 A69 2.10155 -0.00003 -0.00002 0.00010 0.00007 2.10162 A70 2.10480 -0.00005 0.00001 -0.00014 -0.00013 2.10467 A71 2.07809 -0.00001 0.00011 -0.00076 -0.00066 2.07743 A72 2.10029 0.00006 -0.00012 0.00090 0.00079 2.10108 A73 3.12501 0.00139 -0.00226 0.03275 0.03049 3.15550 A74 3.14098 0.00002 -0.00013 0.00028 0.00015 3.14113 D1 -0.00686 0.00012 0.00087 0.00031 0.00118 -0.00568 D2 3.08083 0.00010 0.00061 0.00102 0.00163 3.08247 D3 0.00242 -0.00012 -0.00090 -0.00004 -0.00093 0.00149 D4 3.13438 -0.00005 -0.00032 -0.00039 -0.00071 3.13367 D5 -2.86280 -0.00005 -0.00089 0.00818 0.00730 -2.85551 D6 -0.78676 0.00019 -0.00059 0.00842 0.00782 -0.77894 D7 1.28398 -0.00009 -0.00051 0.00700 0.00649 1.29047 D8 0.00328 0.00003 0.00055 0.00037 0.00092 0.00420 D9 3.13779 0.00000 -0.00006 -0.00070 -0.00076 3.13703 D10 -0.01211 -0.00001 -0.00030 0.00001 -0.00029 -0.01240 D11 3.13249 -0.00002 0.00019 -0.00161 -0.00142 3.13107 D12 -0.01389 0.00002 0.00032 0.00056 0.00088 -0.01301 D13 -3.03540 -0.00001 0.00001 -0.00075 -0.00074 -3.03614 D14 0.00657 -0.00003 -0.00055 -0.00058 -0.00113 0.00545 D15 -3.12807 -0.00001 0.00005 0.00048 0.00052 -3.12755 D16 0.01722 -0.00000 -0.00001 -0.00040 -0.00040 0.01682 D17 -3.12722 0.00000 -0.00047 0.00114 0.00066 -3.12656 D18 3.02555 -0.00000 0.00033 0.00086 0.00119 3.02674 D19 -0.11889 0.00000 -0.00013 0.00240 0.00226 -0.11663 D20 1.75153 0.00004 -0.00012 -0.00074 -0.00086 1.75067 D21 -0.35614 -0.00000 0.00002 0.00093 0.00095 -0.35519 D22 -2.44813 0.00001 0.00023 -0.00048 -0.00025 -2.44839 D23 -1.24415 0.00001 -0.00051 -0.00207 -0.00257 -1.24672 D24 2.93137 -0.00003 -0.00036 -0.00040 -0.00076 2.93061 D25 0.83937 -0.00002 -0.00016 -0.00181 -0.00197 0.83741 D26 0.00952 -0.00008 -0.00059 -0.00050 -0.00109 0.00843 D27 -3.08067 -0.00004 -0.00033 -0.00117 -0.00150 -3.08217 D28 -0.00778 -0.00001 -0.00011 0.00048 0.00037 -0.00741 D29 -3.13966 0.00003 0.00032 -0.00006 0.00026 -3.13940 D30 1.21010 0.00013 0.00657 0.00214 0.00871 1.21881 D31 -0.88638 -0.00008 0.00644 0.00301 0.00945 -0.87692 D32 -2.93540 -0.00005 0.00579 0.00152 0.00731 -2.92809 D33 -2.99500 0.00014 0.00629 0.00128 0.00757 -2.98743 D34 1.19171 -0.00007 0.00616 0.00215 0.00832 1.20002 D35 -0.85731 -0.00005 0.00550 0.00067 0.00617 -0.85115 D36 -0.89213 0.00018 0.00627 0.00169 0.00796 -0.88418 D37 -2.98861 -0.00003 0.00614 0.00256 0.00870 -2.97991 D38 1.24555 -0.00000 0.00549 0.00107 0.00656 1.25211 D39 -0.05493 -0.00025 -0.00096 -0.01021 -0.01117 -0.06610 D40 -3.10718 -0.00028 -0.00125 -0.00856 -0.00981 -3.11699 D41 1.97038 -0.00023 -0.00093 -0.01019 -0.01112 1.95926 D42 -1.08188 -0.00027 -0.00122 -0.00854 -0.00976 -1.09163 D43 -2.19378 -0.00001 -0.00050 -0.00805 -0.00855 -2.20232 D44 1.03716 -0.00005 -0.00079 -0.00640 -0.00719 1.02997 D45 0.09237 -0.00009 -0.00042 -0.00051 -0.00092 0.09144 D46 -3.03159 -0.00006 -0.00054 0.00118 0.00064 -3.03095 D47 -1.97039 0.00010 0.00014 -0.00094 -0.00080 -1.97119 D48 1.18884 0.00013 0.00002 0.00074 0.00076 1.18961 D49 2.22191 -0.00012 -0.00047 -0.00253 -0.00301 2.21890 D50 -0.90205 -0.00010 -0.00059 -0.00085 -0.00144 -0.90349 D51 -3.08311 0.00001 -0.00031 0.00158 0.00127 -3.08184 D52 -0.00756 -0.00006 0.00015 -0.00371 -0.00356 -0.01113 D53 -0.02823 0.00005 0.00002 -0.00012 -0.00010 -0.02833 D54 3.04731 -0.00003 0.00048 -0.00541 -0.00493 3.04238 D55 0.04835 -0.00011 0.00008 -0.00493 -0.00485 0.04350 D56 3.13819 0.00000 0.00023 -0.00208 -0.00185 3.13633 D57 -3.00507 -0.00017 -0.00019 -0.00338 -0.00357 -3.00864 D58 0.08476 -0.00005 -0.00004 -0.00053 -0.00057 0.08419 D59 3.13719 -0.00001 -0.00027 -0.00076 -0.00103 3.13615 D60 -0.06275 -0.00001 -0.00002 0.00123 0.00120 -0.06155 D61 0.05920 0.00005 -0.00071 0.00426 0.00355 0.06275 D62 -3.14074 0.00006 -0.00046 0.00625 0.00579 -3.13495 D63 -3.10119 -0.00002 0.00031 0.00029 0.00060 -3.10059 D64 0.09761 0.00001 0.00007 0.00028 0.00035 0.09796 D65 0.09957 -0.00003 0.00006 -0.00177 -0.00171 0.09786 D66 -2.98482 -0.00000 -0.00017 -0.00179 -0.00196 -2.98677 D67 -0.04321 0.00003 -0.00008 0.00112 0.00104 -0.04217 D68 3.03831 -0.00000 0.00017 0.00115 0.00131 3.03962 D69 3.04000 0.00013 0.00025 0.00287 0.00313 3.04313 D70 -0.04832 0.00001 0.00007 0.00001 0.00007 -0.04824 D71 0.09421 0.00002 0.00019 -0.00121 -0.00103 0.09319 D72 -3.10574 -0.00000 -0.00009 -0.00044 -0.00053 -3.10627 D73 -3.06476 -0.00000 0.00030 -0.00287 -0.00257 -3.06732 D74 0.01848 -0.00003 0.00003 -0.00210 -0.00207 0.01640 D75 0.00245 0.00011 0.00078 -0.00024 0.00054 0.00299 D76 3.13373 0.00006 0.00033 0.00033 0.00066 3.13439 D77 -3.12861 0.00003 0.00016 0.00013 0.00029 -3.12832 D78 0.00267 -0.00002 -0.00030 0.00070 0.00040 0.00307 D79 -3.06118 -0.00005 -0.00021 -0.00214 -0.00235 -3.06353 D80 0.08040 -0.00004 -0.00012 -0.00204 -0.00216 0.07824 D81 0.09128 0.00000 0.00027 -0.00275 -0.00248 0.08880 D82 -3.05033 0.00001 0.00035 -0.00264 -0.00229 -3.05262 D83 -3.13862 0.00001 0.00005 0.00015 0.00019 -3.13842 D84 0.00967 0.00000 0.00000 0.00023 0.00024 0.00991 D85 0.00299 -0.00000 -0.00004 0.00005 0.00000 0.00299 D86 -3.13190 -0.00001 -0.00009 0.00013 0.00005 -3.13186 D87 3.13890 -0.00001 -0.00004 -0.00020 -0.00024 3.13865 D88 -0.00126 -0.00001 -0.00002 -0.00037 -0.00039 -0.00165 D89 -0.00271 0.00000 0.00004 -0.00010 -0.00006 -0.00277 D90 3.14032 0.00000 0.00007 -0.00027 -0.00021 3.14011 D91 -0.00115 0.00000 0.00001 0.00007 0.00008 -0.00107 D92 -3.14050 -0.00000 -0.00002 0.00005 0.00003 -3.14047 D93 3.13387 0.00001 0.00005 -0.00001 0.00004 3.13391 D94 -0.00548 0.00000 0.00003 -0.00003 -0.00001 -0.00549 D95 -0.00099 -0.00000 0.00002 -0.00014 -0.00012 -0.00111 D96 3.14157 -0.00001 -0.00001 -0.00020 -0.00022 3.14135 D97 3.13837 0.00000 0.00005 -0.00012 -0.00007 3.13830 D98 -0.00226 -0.00000 0.00001 -0.00018 -0.00017 -0.00243 D99 0.00127 0.00000 -0.00002 0.00008 0.00006 0.00133 D100 -3.14121 -0.00000 -0.00003 0.00010 0.00006 -3.14114 D101 -3.14129 0.00001 0.00001 0.00015 0.00016 -3.14113 D102 -0.00058 0.00000 0.00000 0.00016 0.00016 -0.00042 D103 0.00060 -0.00000 -0.00001 0.00004 0.00003 0.00063 D104 3.14074 -0.00000 -0.00004 0.00021 0.00017 3.14091 D105 -3.14011 0.00000 -0.00000 0.00003 0.00003 -3.14008 D106 0.00003 0.00000 -0.00002 0.00020 0.00017 0.00021 Item Value Threshold Converged? Maximum Force 0.001385 0.000002 NO RMS Force 0.000150 0.000001 NO Maximum Displacement 0.059604 0.000006 NO RMS Displacement 0.009971 0.000004 NO Predicted change in Energy=-3.130846D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.227574 5.331320 7.764285 2 9 0 -0.212139 7.361371 1.461560 3 9 0 3.039033 10.090923 4.846849 4 8 0 2.782657 5.887030 5.090899 5 1 0 1.836051 5.704719 5.040174 6 7 0 4.845294 6.257766 1.491631 7 7 0 4.809181 8.247994 2.553995 8 7 0 4.709678 7.232876 3.441088 9 7 0 1.918435 7.706052 8.768638 10 7 0 -0.158845 9.208929 15.902879 11 6 0 4.891679 7.611321 1.404053 12 6 0 4.720667 6.057795 2.787540 13 6 0 4.466924 7.497304 4.834048 14 6 0 2.977844 7.278798 5.180231 15 6 0 2.078770 8.049093 4.165257 16 6 0 1.281718 7.341698 3.265948 17 6 0 0.550008 8.050454 2.330543 18 6 0 0.531766 9.443482 2.309736 19 6 0 1.357216 10.128072 3.175694 20 6 0 2.129001 9.434318 4.059391 21 6 0 2.627618 7.807656 6.506739 22 6 0 2.251069 7.093760 7.626484 23 6 0 1.773838 5.493900 9.378297 24 6 0 1.656241 6.836246 9.749637 25 6 0 1.269676 7.320569 11.080273 26 6 0 1.078762 6.443345 12.150682 27 6 0 0.711150 6.921090 13.394464 28 6 0 0.530060 8.293775 13.583377 29 6 0 0.721233 9.179829 12.519208 30 6 0 1.088394 8.692151 11.279792 31 6 0 0.149923 8.790756 14.867235 32 1 0 4.996415 8.140383 0.471363 33 1 0 4.638289 5.111980 3.294269 34 1 0 1.263860 6.263119 3.230903 35 1 0 -0.172318 9.938656 1.648717 36 1 0 2.647609 8.881270 6.628662 37 1 0 1.602907 4.622082 9.987624 38 1 0 1.221627 5.379755 12.023649 39 1 0 0.565465 6.239957 14.219926 40 1 0 0.580548 10.240194 12.669887 41 1 0 1.238367 9.366694 10.449987 42 1 0 4.751686 8.524811 5.026675 43 1 0 5.060072 6.822710 5.448712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056744 0.000000 3 F 5.641252 5.429618 0.000000 4 O 2.786382 4.930982 4.218769 0.000000 5 H 2.777318 4.443654 4.552288 0.965335 0.000000 6 N 6.859806 5.176531 5.404920 4.164931 4.685463 7 N 6.505290 5.214706 3.433219 4.014577 4.635605 8 N 5.335428 5.306535 3.596617 2.871687 3.626303 9 N 2.596853 7.619156 4.724805 4.193028 4.232442 10 N 9.325640 14.559121 11.542969 11.687017 11.586952 11 C 7.262809 5.110257 4.629640 4.584101 5.117945 12 C 5.613489 5.271632 4.830607 3.015046 3.676959 13 C 4.276969 5.769383 2.960726 2.344293 3.190194 14 C 3.321583 4.900134 2.832478 1.408225 1.949624 15 C 4.512365 3.609875 2.357063 2.454952 2.514057 16 C 5.017101 2.342607 3.625692 2.774766 2.476866 17 C 6.303449 1.345673 4.085407 4.157486 3.807688 18 C 7.038306 2.368118 3.625260 5.044773 4.809866 19 C 6.694888 3.613276 2.371212 4.866861 4.824067 20 C 5.529064 4.065313 1.370904 3.751603 3.867514 21 C 2.806011 5.806653 2.852684 2.391118 2.683232 22 C 1.767975 6.644193 4.162961 2.857968 2.964907 23 C 1.684442 8.372949 6.577793 4.421996 4.343688 24 C 2.555944 8.512274 6.045028 4.886068 4.846826 25 C 3.983774 9.732270 7.047060 6.341667 6.278100 26 C 4.668710 10.805856 8.396039 7.283768 7.188767 27 C 6.043660 11.976665 9.408964 8.620302 8.516990 28 C 6.746816 12.180258 9.265614 9.109819 9.021926 29 C 6.299951 11.244979 8.066435 8.382826 8.321968 30 C 4.995169 9.992999 6.866172 7.002973 6.958202 31 C 8.169225 13.486524 10.509307 10.532790 10.437326 32 H 8.291202 5.358766 5.175020 5.596288 6.065838 33 H 5.083375 5.652011 5.455090 2.696656 3.354409 34 H 4.727424 2.552509 4.518252 2.430591 1.978048 35 H 8.024163 2.584379 4.534755 6.082448 5.784614 36 H 3.750762 6.098130 2.188911 3.368743 3.643130 37 H 2.415877 9.137388 7.641875 5.193247 5.069883 38 H 4.376810 10.841596 8.775223 7.124407 7.017980 39 H 6.727818 12.831140 10.430871 9.401045 9.282711 40 H 7.132649 11.599248 8.201607 9.013345 8.964337 41 H 4.947299 9.322934 5.929760 6.573638 6.559982 42 H 4.905511 6.221189 2.327708 3.292277 4.056356 43 H 3.950843 6.632024 3.889481 2.488000 3.436730 6 7 8 9 10 6 N 0.000000 7 N 2.256309 0.000000 8 N 2.183944 1.351776 0.000000 9 N 7.976144 6.875456 6.033053 0.000000 10 N 15.538174 14.275762 13.524184 7.580971 0.000000 11 C 1.357178 1.317014 2.079869 7.942686 15.436194 12 C 1.317156 2.204393 1.344641 6.807553 14.344037 13 C 3.584881 2.424730 1.438468 4.692480 12.118020 14 C 4.258597 3.345183 2.454786 3.765841 11.337522 15 C 4.243912 3.176613 2.848212 4.618929 12.005162 16 C 4.125795 3.710963 3.434156 5.551375 12.855108 17 C 4.729375 4.269602 4.382305 6.590924 13.640119 18 C 5.424446 4.448048 4.860215 6.830735 13.612696 19 C 5.475585 3.979606 4.437521 6.120635 12.850078 20 C 4.905316 3.294988 3.447976 5.020781 12.064545 21 C 5.698382 4.536221 3.750142 2.372646 9.900272 22 C 6.713071 5.797098 4.856095 1.337932 8.875829 23 C 8.498049 7.960492 6.847894 2.299176 7.752863 24 C 8.871266 7.981937 7.019871 1.337036 6.840069 25 C 10.288666 9.278234 8.378451 2.431695 5.372533 26 C 11.306483 10.453190 9.469104 3.706440 4.822770 27 C 12.617788 11.664917 10.731036 4.844788 3.504747 28 C 12.999112 11.830479 11.020923 5.045267 2.586926 29 C 12.130696 10.811341 10.104978 4.203818 3.496372 30 C 10.763300 9.496371 8.757195 2.822633 4.816181 31 C 14.400324 13.176462 12.400613 6.441824 1.158778 32 H 2.146633 2.093799 3.118502 8.860439 16.304913 33 H 2.145968 3.226731 2.127170 6.640447 14.098743 34 H 3.981428 4.119131 3.585843 5.759951 13.087431 35 H 6.224955 5.337902 5.862399 7.749132 14.272835 36 H 6.172656 4.655786 4.138836 2.548005 9.695083 37 H 9.239612 8.870528 7.702299 3.331119 7.689810 38 H 11.172523 10.524813 9.447800 4.061071 5.622873 39 H 13.428580 12.575186 11.590675 5.804869 3.488804 40 H 12.609568 11.143674 10.548195 4.840616 3.473103 41 H 10.145319 8.737785 8.107271 2.459097 5.631263 42 H 4.200571 2.488791 2.045715 4.764448 11.952955 43 H 4.002972 3.236320 2.078838 4.655328 11.925634 11 12 13 14 15 11 C 0.000000 12 C 2.087276 0.000000 13 C 3.458075 2.514908 0.000000 14 C 4.246510 3.202069 1.544327 0.000000 15 C 3.965898 3.583712 2.540676 1.559442 0.000000 16 C 4.070769 3.701844 3.553686 2.558374 1.394438 17 C 4.461090 4.644774 4.681425 3.822376 2.388156 18 C 4.815175 5.407223 5.064112 4.348436 2.789355 19 C 4.686701 5.294394 4.397881 3.842260 2.412888 20 C 4.243409 4.442436 3.133368 2.573534 1.390172 21 C 5.585868 4.612516 2.505446 1.470365 2.417037 22 C 6.779332 5.530598 3.587557 2.558632 3.594780 23 C 8.820032 7.241537 5.649472 4.717971 5.813586 24 C 8.984295 7.646403 5.700873 4.777233 5.730168 25 C 10.335989 9.070465 7.019184 6.142481 7.000202 26 C 11.462658 10.053882 8.131642 7.272667 8.206428 27 C 12.717043 11.372261 9.365820 8.528745 9.397927 28 C 12.954744 11.794528 9.627254 8.811055 9.547741 29 C 11.974953 10.974877 8.713367 7.909917 8.538733 30 C 10.637828 9.604769 7.374940 6.540049 7.211864 31 C 14.322450 13.201507 10.998834 10.203980 10.899672 32 H 1.077399 3.126961 4.441501 5.195228 4.708061 33 H 3.143855 1.076163 2.844303 3.317986 3.992041 34 H 4.279731 3.491167 3.788523 2.787333 2.174120 35 H 5.578567 6.348173 6.134256 5.428623 3.869214 36 H 5.826247 5.198442 2.906185 2.185160 2.661665 37 H 9.665881 7.976397 6.559637 5.662122 6.772799 38 H 11.455348 9.899936 8.167394 7.315945 8.343524 39 H 13.595712 12.165457 10.241924 9.413547 10.327606 40 H 12.345681 11.501905 9.166664 8.403085 8.909227 41 H 9.912464 9.043689 6.742178 5.929200 6.476124 42 H 3.738643 3.331794 1.083497 2.173164 2.848303 43 H 4.124261 2.789646 1.088446 2.148435 3.469789 16 17 18 19 20 16 C 0.000000 17 C 1.383010 0.000000 18 C 2.427811 1.393303 0.000000 19 C 2.788857 2.383770 1.378374 0.000000 20 C 2.393011 2.719782 2.369080 1.363037 0.000000 21 C 3.539957 4.670763 4.968235 4.253718 2.980631 22 C 4.473857 5.644100 6.061766 5.460362 4.268169 23 C 6.404479 7.596352 8.191856 7.753800 6.629011 24 C 6.514136 7.598750 7.963306 7.358143 6.273147 25 C 7.814363 8.809565 9.053927 8.388808 7.382354 26 C 8.932342 9.964814 10.302633 9.705935 8.690104 27 C 10.153290 11.122580 11.369513 10.729651 9.770885 28 C 10.388493 11.255482 11.332114 10.600410 9.724390 29 C 9.450698 10.252497 10.214633 9.413017 8.579922 30 C 8.129133 8.988365 9.018661 8.234716 7.332657 31 C 11.746088 12.564902 12.580248 11.829544 11.006380 32 H 4.716627 4.820287 5.001077 4.950563 4.771821 33 H 4.029766 5.126152 6.049359 5.995054 5.056139 34 H 1.079296 2.124806 3.391050 3.866474 3.389891 35 H 3.387307 2.133529 1.085301 2.169564 3.370724 36 H 3.942561 4.854278 4.842107 3.891352 2.678799 37 H 7.258127 8.455367 9.129250 8.762345 7.653648 38 H 8.974975 10.076707 10.552246 10.042471 8.982885 39 H 11.032520 12.026454 12.333546 11.735390 10.764992 40 H 9.865444 10.568724 10.390855 9.526568 8.785658 41 H 7.464108 8.254193 8.171222 7.314996 6.452713 42 H 4.067013 5.014802 5.102297 4.185571 2.939611 43 H 4.394288 5.618809 6.101408 5.459228 4.164359 21 22 23 24 25 21 C 0.000000 22 C 1.380314 0.000000 23 C 3.785268 2.419948 0.000000 24 C 3.521874 2.219890 1.397718 0.000000 25 C 4.795672 3.597670 2.547081 1.467853 0.000000 26 C 6.009525 4.718655 3.011759 2.500574 1.397049 27 C 7.204138 5.972500 4.392695 3.766319 2.413921 28 C 7.396949 6.315574 5.202786 4.253262 2.785623 29 C 6.454993 5.534512 4.955742 3.746618 2.414161 30 C 5.092502 4.153712 3.783429 2.471479 1.397823 31 C 8.775155 7.728071 6.605664 5.681453 4.213832 32 H 6.492124 7.734863 9.834752 9.947055 11.274291 33 H 4.650746 5.328637 6.735454 7.316931 8.766258 34 H 3.869952 4.581013 6.216287 6.555633 7.920280 35 H 5.998432 7.049818 9.126324 8.865296 9.893835 36 H 1.080700 2.085206 4.449522 3.860753 4.914400 37 H 4.828506 3.479121 1.077294 2.227556 2.930317 38 H 6.189330 4.830386 2.704784 2.735213 2.158478 39 H 8.136548 6.858842 5.045606 4.639918 3.394269 40 H 6.934849 6.174674 5.897950 4.612140 3.394994 41 H 4.462042 3.763504 4.053861 2.658623 2.141231 42 H 2.686367 3.880722 6.081991 5.894014 7.086652 43 H 2.829554 3.564640 5.292136 5.484907 6.806573 26 27 28 29 30 26 C 0.000000 27 C 1.382162 0.000000 28 C 2.403702 1.397408 0.000000 29 C 2.784239 2.422412 1.397889 0.000000 30 C 2.411571 2.784028 2.403527 1.381589 0.000000 31 C 3.708469 2.445339 1.428210 2.447653 3.709474 32 H 12.435210 13.669554 13.852681 12.826075 11.506486 33 H 9.637366 10.986776 11.526800 10.816202 9.443938 34 H 8.923519 10.199822 10.575242 9.750602 8.409257 35 H 11.138836 12.159309 12.067936 10.933518 9.792894 36 H 6.236783 7.305358 7.293643 6.204723 4.909168 37 H 2.875856 4.205618 5.249931 5.287658 4.301150 38 H 1.080635 2.124955 3.376763 3.864782 3.397506 39 H 2.141638 1.080072 2.150493 3.399935 3.864079 40 H 3.864435 3.399783 2.150711 1.080218 2.141660 41 H 3.385825 3.863792 3.386885 2.141033 1.079850 42 H 8.280963 9.429621 9.544247 8.532974 7.249082 43 H 7.804559 9.058574 9.426442 8.624004 7.298666 31 32 33 34 35 31 C 0.000000 32 H 15.203703 0.000000 33 H 12.946520 4.155512 0.000000 34 H 11.959683 5.007110 3.565937 0.000000 35 H 13.272178 5.597834 7.010462 4.251528 0.000000 36 H 8.609339 6.631601 5.411888 4.507132 5.819785 37 H 6.580244 10.698297 7.365769 6.961410 10.047624 38 H 4.568310 12.462962 9.378026 8.837109 11.417788 39 H 2.664256 14.569418 11.714531 11.011218 13.124786 40 H 2.667329 13.142035 11.430926 10.265401 11.050969 41 H 4.585684 10.733112 8.992573 7.857989 8.931938 42 H 10.866626 4.578050 3.829035 4.528242 6.136397 43 H 10.802376 5.149206 2.783186 4.432048 7.178230 36 37 38 39 40 36 H 0.000000 37 H 5.524012 0.000000 38 H 6.587862 2.205639 0.000000 39 H 8.302961 4.648246 2.448291 0.000000 40 H 6.528079 6.308957 4.944944 4.290076 0.000000 41 H 4.101722 4.781006 4.286302 4.943858 2.474608 42 H 2.668439 7.053872 8.444545 10.356683 8.874662 43 H 3.383775 6.115265 7.748908 9.872958 9.159187 41 42 43 41 H 0.000000 42 H 6.516478 0.000000 43 H 6.788964 1.780552 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3359405 0.0584885 0.0557451 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.1967982357 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.1615698518 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= 0.010965 -0.007178 0.005954 Rot= 1.000000 0.000177 0.000007 -0.000394 Ang= 0.05 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 550. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 2996 2903. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 550. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2479 1691. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79996229 A.U. after 11 cycles NFock= 11 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 0.000071903 0.000103497 0.000277079 2 9 -0.000128720 -0.000191262 -0.000024275 3 9 0.000051922 0.000039608 -0.000367722 4 8 -0.000472592 -0.000280777 0.000151645 5 1 0.000506418 -0.000008312 -0.000025773 6 7 -0.000077483 -0.000804946 -0.000295978 7 7 -0.000031090 0.000856496 0.000428959 8 7 0.000287170 0.000115082 -0.001112222 9 7 0.000017746 0.000049110 -0.000237495 10 7 -0.000045691 -0.000452133 0.000389935 11 6 -0.000002816 -0.000529398 0.001273318 12 6 -0.000026481 0.000140686 -0.000333167 13 6 -0.000010226 0.000258515 0.000081697 14 6 -0.000069863 0.000115811 0.000139228 15 6 -0.000241319 0.000042091 -0.000121082 16 6 0.000106469 0.000084732 -0.000124478 17 6 0.000139851 -0.000064637 -0.000107179 18 6 0.000039541 0.000138651 -0.000009022 19 6 0.000148749 0.000206799 0.000169419 20 6 -0.000286543 0.000122596 0.000164143 21 6 0.000029089 -0.000237262 0.000010679 22 6 -0.000030813 -0.000057253 -0.000077558 23 6 -0.000092609 -0.000030708 -0.000241526 24 6 0.000130064 -0.000116802 0.000201611 25 6 -0.000021052 0.000043994 0.000087831 26 6 0.000030433 -0.000298141 -0.000013016 27 6 -0.000009202 -0.000113382 0.000110169 28 6 0.000016664 -0.000686888 0.000215313 29 6 -0.000045250 0.000376437 0.000039241 30 6 -0.000008121 0.000057520 0.000049119 31 6 0.000083516 0.001017147 -0.000747911 32 1 -0.000062949 -0.000073029 0.000198990 33 1 0.000020661 0.000094795 -0.000065073 34 1 -0.000026542 0.000102361 0.000066746 35 1 0.000008218 -0.000045126 0.000057749 36 1 0.000004319 -0.000123448 0.000013608 37 1 0.000011915 0.000036563 -0.000089530 38 1 -0.000044636 0.000148378 0.000051347 39 1 0.000027969 0.000015087 -0.000113290 40 1 0.000026173 -0.000080757 -0.000053102 41 1 -0.000037202 0.000002329 0.000114280 42 1 0.000093350 -0.000108859 -0.000001425 43 1 -0.000080941 0.000134834 -0.000131282 ------------------------------------------------------------------- Cartesian Forces: Max 0.001273318 RMS 0.000273420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001236745 RMS 0.000200324 Search for a local minimum. Step number 7 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -6.00D-07 DEPred=-3.13D-05 R= 1.92D-02 Trust test= 1.92D-02 RLast= 5.02D-02 DXMaxT set to 1.61D-01 ITU= -1 1 1 0 -1 1 0 Eigenvalues --- 0.00363 0.00887 0.01116 0.01204 0.01233 Eigenvalues --- 0.01307 0.01483 0.01629 0.01715 0.01719 Eigenvalues --- 0.01777 0.01842 0.01874 0.02014 0.02091 Eigenvalues --- 0.02121 0.02125 0.02146 0.02160 0.02184 Eigenvalues --- 0.02192 0.02225 0.02226 0.02247 0.02256 Eigenvalues --- 0.02259 0.02261 0.02271 0.02287 0.02344 Eigenvalues --- 0.02366 0.02495 0.02505 0.02546 0.02592 Eigenvalues --- 0.03500 0.04966 0.05506 0.06831 0.06905 Eigenvalues --- 0.07450 0.07996 0.09253 0.12222 0.12685 Eigenvalues --- 0.15548 0.15981 0.15989 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16005 0.16018 0.16060 Eigenvalues --- 0.16193 0.17008 0.19470 0.21288 0.22042 Eigenvalues --- 0.22144 0.22981 0.23467 0.23511 0.23589 Eigenvalues --- 0.23744 0.24017 0.24565 0.24916 0.24958 Eigenvalues --- 0.24979 0.24991 0.25059 0.25514 0.25812 Eigenvalues --- 0.26572 0.27786 0.28259 0.31663 0.33720 Eigenvalues --- 0.34825 0.34914 0.35448 0.35608 0.35793 Eigenvalues --- 0.35825 0.35878 0.35904 0.35956 0.36023 Eigenvalues --- 0.36070 0.36307 0.36373 0.36725 0.37156 Eigenvalues --- 0.40191 0.41302 0.42156 0.42891 0.43008 Eigenvalues --- 0.43953 0.44083 0.44884 0.46071 0.46170 Eigenvalues --- 0.46908 0.47260 0.47337 0.47363 0.48686 Eigenvalues --- 0.48991 0.50181 0.52045 0.52338 0.52800 Eigenvalues --- 0.54056 0.54257 0.54768 0.56446 0.56954 Eigenvalues --- 0.60500 0.66401 1.28787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-4.41104221D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.64997 0.48929 -0.02316 -0.11610 Iteration 1 RMS(Cart)= 0.00950285 RMS(Int)= 0.00002864 Iteration 2 RMS(Cart)= 0.00005077 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34099 -0.00010 -0.00005 -0.00060 -0.00065 3.34034 R2 3.18313 -0.00024 0.00015 -0.00086 -0.00072 3.18242 R3 2.54295 0.00019 0.00004 0.00043 0.00047 2.54343 R4 2.59063 -0.00016 -0.00038 0.00010 -0.00028 2.59035 R5 1.82422 -0.00049 0.00003 -0.00075 -0.00073 1.82349 R6 2.66116 0.00027 -0.00014 0.00003 -0.00012 2.66104 R7 2.56470 0.00023 -0.00002 0.00028 0.00026 2.56496 R8 2.48906 -0.00068 0.00003 -0.00031 -0.00028 2.48879 R9 2.55449 -0.00069 -0.00006 -0.00057 -0.00063 2.55386 R10 2.48880 -0.00008 0.00004 -0.00009 -0.00005 2.48875 R11 2.54100 0.00015 -0.00005 -0.00002 -0.00007 2.54094 R12 2.71831 -0.00004 0.00006 0.00011 0.00017 2.71848 R13 2.52832 -0.00001 -0.00000 -0.00001 -0.00002 2.52831 R14 2.52663 0.00023 0.00025 0.00007 0.00032 2.52695 R15 2.18977 0.00020 0.00000 0.00011 0.00011 2.18989 R16 2.03599 -0.00021 0.00001 -0.00033 -0.00032 2.03567 R17 2.03365 -0.00012 0.00005 -0.00029 -0.00024 2.03341 R18 2.91835 0.00012 -0.00001 0.00035 0.00035 2.91870 R19 2.04751 -0.00008 0.00014 -0.00040 -0.00025 2.04726 R20 2.05686 -0.00020 0.00003 -0.00040 -0.00037 2.05649 R21 2.94692 0.00051 -0.00003 0.00170 0.00166 2.94858 R22 2.77859 -0.00016 -0.00012 -0.00058 -0.00070 2.77788 R23 2.63511 -0.00009 0.00003 -0.00020 -0.00017 2.63493 R24 2.62704 0.00028 -0.00042 0.00076 0.00034 2.62738 R25 2.61351 -0.00006 0.00001 -0.00016 -0.00015 2.61336 R26 2.03957 -0.00010 -0.00003 -0.00020 -0.00023 2.03935 R27 2.63296 0.00018 0.00000 0.00021 0.00022 2.63318 R28 2.60475 0.00009 -0.00005 0.00033 0.00028 2.60503 R29 2.05092 -0.00006 -0.00000 -0.00011 -0.00011 2.05081 R30 2.57577 -0.00009 0.00003 0.00003 0.00005 2.57582 R31 2.60841 -0.00006 0.00036 -0.00036 -0.00000 2.60841 R32 2.04223 -0.00012 0.00009 -0.00021 -0.00012 2.04210 R33 2.64130 0.00001 -0.00017 0.00028 0.00011 2.64141 R34 2.03579 -0.00008 0.00003 -0.00017 -0.00014 2.03565 R35 2.77384 0.00014 -0.00003 0.00020 0.00016 2.77400 R36 2.64004 0.00010 -0.00002 0.00020 0.00018 2.64022 R37 2.64150 0.00013 -0.00010 0.00019 0.00008 2.64159 R38 2.61191 -0.00002 0.00010 -0.00008 0.00002 2.61193 R39 2.04210 -0.00016 0.00002 -0.00034 -0.00032 2.04178 R40 2.64072 0.00011 -0.00005 0.00014 0.00009 2.64081 R41 2.04104 -0.00010 0.00001 -0.00022 -0.00021 2.04083 R42 2.64163 0.00004 -0.00004 0.00012 0.00008 2.64171 R43 2.69893 -0.00013 0.00005 -0.00023 -0.00017 2.69875 R44 2.61082 -0.00011 0.00010 -0.00019 -0.00009 2.61073 R45 2.04132 -0.00009 -0.00000 -0.00020 -0.00020 2.04111 R46 2.04062 -0.00009 0.00003 -0.00020 -0.00017 2.04045 A1 1.55284 0.00007 0.00027 -0.00013 0.00013 1.55297 A2 1.90276 0.00019 -0.00007 0.00133 0.00125 1.90401 A3 1.79070 -0.00081 -0.00017 -0.00151 -0.00168 1.78902 A4 1.78706 -0.00102 -0.00009 -0.00196 -0.00205 1.78500 A5 1.91420 0.00063 0.00001 0.00123 0.00124 1.91544 A6 2.10582 -0.00022 0.00020 -0.00048 -0.00028 2.10554 A7 2.25581 -0.00042 -0.00032 -0.00072 -0.00103 2.25478 A8 1.95777 -0.00001 0.00029 -0.00040 -0.00011 1.95765 A9 2.00826 0.00105 0.00014 0.00209 0.00223 2.01049 A10 2.15188 -0.00049 -0.00011 -0.00091 -0.00101 2.15086 A11 2.12301 -0.00056 -0.00003 -0.00118 -0.00121 2.12180 A12 1.92442 0.00015 0.00010 0.00016 0.00027 1.92468 A13 2.21924 -0.00009 -0.00002 -0.00007 -0.00010 2.21914 A14 2.13953 -0.00006 -0.00008 -0.00009 -0.00017 2.13936 A15 1.93241 -0.00004 0.00033 -0.00032 0.00001 1.93242 A16 1.87772 0.00007 0.00014 0.00045 0.00059 1.87831 A17 1.91873 -0.00010 -0.00022 -0.00073 -0.00095 1.91778 A18 1.92596 0.00013 0.00008 0.00115 0.00123 1.92718 A19 1.88722 -0.00002 -0.00036 -0.00010 -0.00046 1.88676 A20 1.92211 -0.00005 0.00004 -0.00046 -0.00043 1.92168 A21 1.83305 -0.00006 0.00023 -0.00086 -0.00063 1.83242 A22 1.94656 0.00012 0.00007 0.00083 0.00090 1.94746 A23 1.96026 -0.00016 0.00133 -0.00188 -0.00055 1.95971 A24 1.91784 -0.00001 -0.00071 0.00113 0.00041 1.91826 A25 1.96169 0.00002 -0.00032 -0.00004 -0.00037 1.96132 A26 1.84646 0.00010 -0.00062 0.00089 0.00027 1.84673 A27 2.09291 -0.00012 0.00051 -0.00109 -0.00059 2.09232 A28 2.11874 0.00025 -0.00087 0.00172 0.00084 2.11958 A29 2.06807 -0.00013 0.00036 -0.00060 -0.00024 2.06783 A30 2.06990 0.00013 -0.00003 0.00028 0.00025 2.07015 A31 2.13810 -0.00010 -0.00004 -0.00031 -0.00035 2.13775 A32 2.07307 -0.00003 0.00009 0.00013 0.00022 2.07329 A33 2.06461 -0.00011 0.00006 -0.00040 -0.00034 2.06427 A34 2.08853 0.00018 0.00005 0.00043 0.00048 2.08901 A35 2.12869 -0.00007 -0.00014 -0.00006 -0.00020 2.12848 A36 2.07070 0.00004 -0.00016 0.00044 0.00027 2.07098 A37 2.06435 -0.00004 0.00006 -0.00027 -0.00022 2.06413 A38 2.14664 -0.00000 0.00008 -0.00014 -0.00006 2.14658 A39 2.08703 -0.00010 0.00044 -0.00094 -0.00049 2.08654 A40 2.04597 0.00015 -0.00027 0.00069 0.00041 2.04639 A41 2.09960 -0.00028 0.00076 -0.00166 -0.00091 2.09869 A42 2.13658 0.00012 -0.00051 0.00086 0.00035 2.13693 A43 2.22788 -0.00012 0.00093 -0.00106 -0.00013 2.22775 A44 2.04282 0.00008 -0.00055 0.00066 0.00012 2.04294 A45 2.01234 0.00003 -0.00038 0.00040 0.00003 2.01236 A46 1.96749 -0.00002 -0.00034 0.00046 0.00012 1.96760 A47 2.19252 -0.00005 0.00047 -0.00070 -0.00023 2.19228 A48 2.12193 0.00007 -0.00011 0.00018 0.00007 2.12200 A49 1.94973 0.00007 -0.00014 0.00033 0.00019 1.94991 A50 2.10202 -0.00009 0.00002 -0.00048 -0.00046 2.10156 A51 2.23139 0.00002 0.00010 0.00019 0.00029 2.23168 A52 1.99692 -0.00011 -0.00007 -0.00024 -0.00032 1.99661 A53 2.09684 0.00013 -0.00000 0.00033 0.00032 2.09717 A54 2.18938 -0.00002 0.00009 -0.00011 -0.00002 2.18936 A55 2.12160 -0.00007 0.00004 -0.00035 -0.00031 2.12129 A56 2.07980 0.00004 -0.00000 0.00012 0.00012 2.07991 A57 2.08178 0.00004 -0.00004 0.00023 0.00020 2.08198 A58 2.10458 -0.00007 0.00000 -0.00015 -0.00015 2.10443 A59 2.10583 0.00007 -0.00007 0.00034 0.00027 2.10610 A60 2.07276 -0.00001 0.00006 -0.00019 -0.00012 2.07264 A61 2.08939 -0.00005 0.00004 -0.00027 -0.00023 2.08915 A62 2.10093 -0.00004 0.00003 -0.00020 -0.00018 2.10075 A63 2.09287 0.00009 -0.00006 0.00047 0.00041 2.09328 A64 2.09671 0.00014 -0.00005 0.00055 0.00050 2.09720 A65 2.09190 0.00020 0.00021 -0.00019 0.00001 2.09191 A66 2.09458 -0.00034 -0.00015 -0.00035 -0.00051 2.09407 A67 2.08925 -0.00012 0.00001 -0.00039 -0.00038 2.08886 A68 2.09232 0.00010 -0.00004 0.00050 0.00045 2.09277 A69 2.10162 0.00001 0.00003 -0.00010 -0.00007 2.10155 A70 2.10467 0.00005 0.00004 0.00003 0.00007 2.10474 A71 2.07743 0.00005 -0.00003 0.00040 0.00037 2.07780 A72 2.10108 -0.00011 -0.00001 -0.00043 -0.00044 2.10064 A73 3.15550 -0.00124 -0.01223 -0.00224 -0.01446 3.14103 A74 3.14113 0.00001 -0.00004 0.00045 0.00041 3.14155 D1 -0.00568 0.00007 -0.00188 0.00409 0.00222 -0.00346 D2 3.08247 0.00003 -0.00156 0.00284 0.00128 3.08375 D3 0.00149 -0.00008 0.00189 -0.00444 -0.00256 -0.00107 D4 3.13367 -0.00002 0.00071 -0.00146 -0.00075 3.13292 D5 -2.85551 -0.00001 -0.00063 -0.00170 -0.00232 -2.85783 D6 -0.77894 -0.00000 -0.00131 -0.00043 -0.00173 -0.78067 D7 1.29047 0.00010 -0.00115 0.00001 -0.00114 1.28933 D8 0.00420 -0.00005 -0.00082 0.00028 -0.00054 0.00366 D9 3.13703 0.00004 0.00019 0.00042 0.00060 3.13763 D10 -0.01240 0.00003 0.00036 -0.00001 0.00036 -0.01205 D11 3.13107 0.00002 0.00007 0.00053 0.00059 3.13166 D12 -0.01301 -0.00002 -0.00061 0.00038 -0.00024 -0.01325 D13 -3.03614 0.00004 0.00027 0.00016 0.00043 -3.03572 D14 0.00545 0.00004 0.00090 -0.00041 0.00049 0.00593 D15 -3.12755 -0.00004 -0.00008 -0.00055 -0.00064 -3.12818 D16 0.01682 0.00001 0.00016 -0.00022 -0.00006 0.01675 D17 -3.12656 0.00002 0.00044 -0.00073 -0.00029 -3.12684 D18 3.02674 -0.00004 -0.00077 0.00006 -0.00071 3.02603 D19 -0.11663 -0.00002 -0.00049 -0.00044 -0.00093 -0.11756 D20 1.75067 0.00013 -0.00008 0.00182 0.00175 1.75242 D21 -0.35519 -0.00005 -0.00046 0.00033 -0.00013 -0.35532 D22 -2.44839 0.00001 -0.00046 0.00104 0.00058 -2.44781 D23 -1.24672 0.00012 0.00096 0.00141 0.00237 -1.24435 D24 2.93061 -0.00006 0.00058 -0.00009 0.00049 2.93110 D25 0.83741 0.00001 0.00058 0.00062 0.00120 0.83860 D26 0.00843 -0.00003 0.00133 -0.00254 -0.00121 0.00722 D27 -3.08217 0.00000 0.00100 -0.00131 -0.00031 -3.08248 D28 -0.00741 -0.00003 0.00013 -0.00091 -0.00078 -0.00819 D29 -3.13940 0.00000 -0.00062 0.00115 0.00053 -3.13886 D30 1.21881 -0.00006 -0.00884 -0.00020 -0.00905 1.20976 D31 -0.87692 -0.00015 -0.00868 -0.00128 -0.00997 -0.88689 D32 -2.92809 -0.00029 -0.00725 -0.00310 -0.01035 -2.93844 D33 -2.98743 0.00009 -0.00841 0.00088 -0.00753 -2.99495 D34 1.20002 -0.00001 -0.00825 -0.00020 -0.00845 1.19158 D35 -0.85115 -0.00014 -0.00682 -0.00201 -0.00883 -0.85997 D36 -0.88418 0.00010 -0.00854 0.00094 -0.00760 -0.89178 D37 -2.97991 0.00000 -0.00838 -0.00014 -0.00852 -2.98843 D38 1.25211 -0.00013 -0.00695 -0.00195 -0.00890 1.24321 D39 -0.06610 0.00002 0.00420 -0.00400 0.00020 -0.06589 D40 -3.11699 0.00006 0.00432 -0.00428 0.00004 -3.11695 D41 1.95926 0.00001 0.00408 -0.00386 0.00022 1.95948 D42 -1.09163 0.00004 0.00420 -0.00415 0.00006 -1.09158 D43 -2.20232 0.00009 0.00293 -0.00276 0.00017 -2.20215 D44 1.02997 0.00013 0.00305 -0.00304 0.00001 1.02998 D45 0.09144 -0.00007 0.00089 -0.00091 -0.00001 0.09143 D46 -3.03095 -0.00009 0.00071 -0.00155 -0.00084 -3.03179 D47 -1.97119 0.00011 -0.00009 0.00152 0.00143 -1.96976 D48 1.18961 0.00009 -0.00027 0.00087 0.00059 1.19020 D49 2.21890 0.00005 0.00136 -0.00040 0.00096 2.21985 D50 -0.90349 0.00002 0.00117 -0.00105 0.00012 -0.90337 D51 -3.08184 -0.00000 0.00016 -0.00054 -0.00038 -3.08222 D52 -0.01113 0.00005 0.00049 0.00120 0.00169 -0.00944 D53 -0.02833 -0.00002 -0.00002 -0.00015 -0.00017 -0.02850 D54 3.04238 0.00004 0.00031 0.00159 0.00190 3.04428 D55 0.04350 0.00021 0.00069 0.00298 0.00367 0.04717 D56 3.13633 -0.00002 0.00015 0.00019 0.00034 3.13668 D57 -3.00864 0.00025 0.00081 0.00272 0.00353 -3.00511 D58 0.08419 0.00002 0.00027 -0.00006 0.00021 0.08439 D59 3.13615 0.00007 0.00042 0.00062 0.00105 3.13720 D60 -0.06155 0.00000 -0.00032 -0.00001 -0.00034 -0.06188 D61 0.06275 0.00002 0.00011 -0.00103 -0.00092 0.06183 D62 -3.13495 -0.00004 -0.00063 -0.00167 -0.00230 -3.13725 D63 -3.10059 -0.00004 -0.00038 -0.00018 -0.00057 -3.10116 D64 0.09796 -0.00003 0.00007 -0.00053 -0.00047 0.09749 D65 0.09786 0.00003 0.00038 0.00049 0.00086 0.09872 D66 -2.98677 0.00004 0.00083 0.00014 0.00096 -2.98581 D67 -0.04217 -0.00004 -0.00012 -0.00072 -0.00084 -0.04300 D68 3.03962 -0.00005 -0.00059 -0.00036 -0.00095 3.03867 D69 3.04313 -0.00021 -0.00079 -0.00229 -0.00307 3.04006 D70 -0.04824 0.00002 -0.00020 0.00051 0.00031 -0.04793 D71 0.09319 0.00002 -0.00012 0.00090 0.00078 0.09397 D72 -3.10627 -0.00002 0.00023 -0.00046 -0.00023 -3.10650 D73 -3.06732 0.00004 0.00007 0.00154 0.00160 -3.06572 D74 0.01640 0.00000 0.00041 0.00018 0.00059 0.01700 D75 0.00299 0.00009 -0.00160 0.00411 0.00251 0.00550 D76 3.13439 0.00005 -0.00080 0.00192 0.00112 3.13550 D77 -3.12832 0.00002 -0.00031 0.00085 0.00053 -3.12779 D78 0.00307 -0.00002 0.00048 -0.00134 -0.00086 0.00221 D79 -3.06353 -0.00004 0.00110 -0.00174 -0.00064 -3.06417 D80 0.07824 -0.00003 0.00090 -0.00139 -0.00049 0.07775 D81 0.08880 0.00001 0.00026 0.00057 0.00083 0.08963 D82 -3.05262 0.00001 0.00006 0.00092 0.00098 -3.05163 D83 -3.13842 -0.00000 -0.00012 0.00014 0.00002 -3.13840 D84 0.00991 -0.00001 -0.00005 -0.00007 -0.00012 0.00979 D85 0.00299 -0.00001 0.00008 -0.00021 -0.00013 0.00286 D86 -3.13186 -0.00001 0.00016 -0.00043 -0.00028 -3.13213 D87 3.13865 0.00000 0.00014 -0.00014 -0.00001 3.13864 D88 -0.00165 0.00000 0.00013 -0.00005 0.00008 -0.00158 D89 -0.00277 0.00000 -0.00006 0.00021 0.00014 -0.00263 D90 3.14011 0.00001 -0.00007 0.00030 0.00023 3.14034 D91 -0.00107 0.00000 -0.00005 0.00008 0.00003 -0.00104 D92 -3.14047 -0.00000 0.00002 -0.00006 -0.00004 -3.14051 D93 3.13391 0.00001 -0.00012 0.00030 0.00018 3.13408 D94 -0.00549 0.00000 -0.00006 0.00016 0.00010 -0.00539 D95 -0.00111 0.00000 -0.00000 0.00006 0.00006 -0.00105 D96 3.14135 -0.00000 0.00009 -0.00009 -0.00001 3.14135 D97 3.13830 0.00000 -0.00007 0.00020 0.00013 3.13843 D98 -0.00243 0.00000 0.00002 0.00005 0.00007 -0.00236 D99 0.00133 -0.00000 0.00002 -0.00007 -0.00005 0.00128 D100 -3.14114 -0.00000 0.00004 -0.00012 -0.00008 -3.14122 D101 -3.14113 0.00000 -0.00007 0.00009 0.00001 -3.14112 D102 -0.00042 0.00000 -0.00005 0.00004 -0.00001 -0.00043 D103 0.00063 -0.00000 0.00002 -0.00007 -0.00005 0.00058 D104 3.14091 -0.00000 0.00003 -0.00016 -0.00013 3.14078 D105 -3.14008 -0.00000 -0.00001 -0.00002 -0.00002 -3.14011 D106 0.00021 -0.00000 0.00000 -0.00011 -0.00011 0.00010 Item Value Threshold Converged? Maximum Force 0.001237 0.000002 NO RMS Force 0.000200 0.000001 NO Maximum Displacement 0.060745 0.000006 NO RMS Displacement 0.009505 0.000004 NO Predicted change in Energy=-2.175761D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232379 5.336655 7.761659 2 9 0 -0.215519 7.364891 1.461299 3 9 0 3.036343 10.100283 4.840861 4 8 0 2.783393 5.894301 5.089596 5 1 0 1.837606 5.709340 5.040525 6 7 0 4.850857 6.235027 1.503292 7 7 0 4.811715 8.236755 2.547391 8 7 0 4.711668 7.229448 3.442779 9 7 0 1.918697 7.709936 8.767497 10 7 0 -0.159676 9.186167 15.910040 11 6 0 4.896663 7.587965 1.404449 12 6 0 4.724492 6.048053 2.800825 13 6 0 4.465691 7.505981 4.832915 14 6 0 2.976469 7.286325 5.178576 15 6 0 2.076173 8.056670 4.163370 16 6 0 1.279881 7.348273 3.264320 17 6 0 0.546796 8.055733 2.329124 18 6 0 0.526231 9.448848 2.308624 19 6 0 1.351392 10.135021 3.173838 20 6 0 2.124390 9.442123 4.057190 21 6 0 2.626188 7.813971 6.505139 22 6 0 2.251519 7.098874 7.624749 23 6 0 1.776528 5.497053 9.374898 24 6 0 1.658168 6.838883 9.748065 25 6 0 1.270962 7.321188 11.079343 26 6 0 1.081213 6.442072 12.148530 27 6 0 0.712965 6.917686 13.392952 28 6 0 0.530120 8.289980 13.583374 29 6 0 0.719966 9.177996 12.520548 30 6 0 1.087748 8.692307 11.280588 31 6 0 0.149344 8.785053 14.867679 32 1 0 5.001949 8.108238 0.467081 33 1 0 4.642273 5.107384 3.316805 34 1 0 1.262374 6.269762 3.230741 35 1 0 -0.179450 9.942762 1.648458 36 1 0 2.645146 8.887457 6.627769 37 1 0 1.606631 4.624198 9.982894 38 1 0 1.225279 5.378972 12.020195 39 1 0 0.568180 6.235187 14.217297 40 1 0 0.577863 10.237896 12.672398 41 1 0 1.236557 9.368342 10.451905 42 1 0 4.748745 8.535275 5.017598 43 1 0 5.059094 6.837673 5.453822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056945 0.000000 3 F 5.645314 5.429403 0.000000 4 O 2.784692 4.931596 4.220917 0.000000 5 H 2.774763 4.446012 4.556009 0.964952 0.000000 6 N 6.843293 5.191004 5.419597 4.153562 4.676328 7 N 6.500165 5.216591 3.447418 4.007991 4.631292 8 N 5.327501 5.312417 3.605973 2.865810 3.622672 9 N 2.596645 7.619347 4.730894 4.191799 4.230754 10 N 9.323990 14.563182 11.557546 11.686747 11.585501 11 C 7.251271 5.117362 4.645585 4.573261 5.109610 12 C 5.597017 5.285083 4.840678 3.004993 3.669482 13 C 4.274482 5.770738 2.962010 2.343826 3.190274 14 C 3.320723 4.900317 2.834784 1.408164 1.950115 15 C 4.513377 3.609930 2.357387 2.456399 2.517196 16 C 5.017960 2.342515 3.625493 2.776008 2.480336 17 C 6.304523 1.345923 4.084954 4.158649 3.810963 18 C 7.039649 2.368761 3.624535 5.046126 4.813201 19 C 6.696907 3.614086 2.370493 4.868724 4.827793 20 C 5.530788 4.065552 1.370757 3.753291 3.870770 21 C 2.805534 5.806659 2.857494 2.390316 2.682616 22 C 1.767633 6.644182 4.168265 2.856727 2.963164 23 C 1.684063 8.371506 6.582884 4.419887 4.339999 24 C 2.555820 8.512219 6.051177 4.884639 4.844481 25 C 3.983681 9.732333 7.053977 6.340388 6.275863 26 C 4.668165 10.805091 8.402801 7.281896 7.185594 27 C 6.043156 11.976077 9.416224 8.618568 8.513986 28 C 6.746272 12.180167 9.273073 9.108282 9.019396 29 C 6.300025 11.245864 8.074268 8.382090 8.320543 30 C 4.995342 9.993947 6.873827 7.002317 6.956923 31 C 8.168598 13.486326 10.516732 10.531171 10.434711 32 H 8.280282 5.363115 5.192476 5.584904 6.056746 33 H 5.061312 5.668984 5.461758 2.686533 3.346598 34 H 4.726607 2.552332 4.518002 2.431010 1.979970 35 H 8.025233 2.584908 4.534046 6.083576 5.787615 36 H 3.750237 6.098690 2.194771 3.368097 3.643061 37 H 2.415169 9.135054 7.646704 5.190597 5.065363 38 H 4.376205 10.840205 8.781433 7.122253 7.014263 39 H 6.726974 12.829883 10.437833 9.398846 9.279068 40 H 7.132667 11.600532 8.209509 9.012773 8.963273 41 H 4.948088 9.324876 5.937910 6.573889 6.559922 42 H 4.908477 6.217795 2.326544 3.292801 4.057236 43 H 3.945819 6.636244 3.887398 2.490266 3.438304 6 7 8 9 10 6 N 0.000000 7 N 2.258006 0.000000 8 N 2.184000 1.351443 0.000000 9 N 7.971297 6.880175 6.031929 0.000000 10 N 15.536057 14.289035 13.527429 7.583853 0.000000 11 C 1.357317 1.316989 2.077871 7.943402 15.444514 12 C 1.317011 2.205052 1.344606 6.799670 14.337169 13 C 3.584699 2.424332 1.438559 4.691450 12.121046 14 C 4.257495 3.345830 2.455023 3.765459 11.340597 15 C 4.253618 3.182296 2.854712 4.619849 12.010789 16 C 4.134297 3.711770 3.438478 5.551922 12.859410 17 C 4.745726 4.274335 4.389662 6.591989 13.646181 18 C 5.447898 4.459995 4.871337 6.832263 13.621233 19 C 5.499722 3.996209 4.450409 6.123063 12.860580 20 C 4.923564 3.309701 3.459398 5.022924 12.073630 21 C 5.697429 4.540821 3.750859 2.372683 9.904349 22 C 6.706342 5.799047 4.853684 1.337923 8.877878 23 C 8.482823 7.958215 6.841511 2.299130 7.750260 24 C 8.861952 7.984273 7.016625 1.337207 6.839900 25 C 10.280863 9.282748 8.376394 2.432143 5.372198 26 C 11.294873 10.455592 9.465213 3.706783 4.818592 27 C 12.607624 11.669014 10.728129 4.845234 3.499034 28 C 12.993074 11.837560 11.020061 5.045521 2.586957 29 C 12.128695 10.820915 10.106256 4.204468 3.501785 30 C 10.760796 9.504957 8.758082 2.823325 4.819937 31 C 14.394919 13.184378 12.400122 6.441949 1.158837 32 H 2.146039 2.092939 3.116299 8.863520 16.318373 33 H 2.145674 3.227022 2.126932 6.625796 14.081362 34 H 3.982775 4.115076 3.586584 5.758517 13.087867 35 H 6.250789 5.350726 5.874070 7.750383 14.281651 36 H 6.177444 4.665504 4.142905 2.548081 9.701382 37 H 9.220815 8.866219 7.694263 3.331119 7.685210 38 H 11.157190 10.524423 9.441993 4.061314 5.616380 39 H 13.415933 12.577782 11.586513 5.805094 3.478999 40 H 12.610724 11.155530 10.551065 4.841144 3.483163 41 H 10.146846 8.748919 8.110431 2.460255 5.636834 42 H 4.201418 2.488976 2.046121 4.769916 11.965014 43 H 4.001653 3.235115 2.078096 4.647943 11.919878 11 12 13 14 15 11 C 0.000000 12 C 2.085866 0.000000 13 C 3.456420 2.514344 0.000000 14 C 4.245252 3.200407 1.544510 0.000000 15 C 3.973222 3.592306 2.541917 1.560323 0.000000 16 C 4.074025 3.710896 3.554539 2.558638 1.394345 17 C 4.471596 4.659015 4.682834 3.822914 2.388190 18 C 4.835400 5.425225 5.066174 4.349344 2.789366 19 C 4.710327 5.312274 4.400370 3.843817 2.413302 20 C 4.261506 4.456310 3.135616 2.575075 1.390352 21 C 5.587771 4.609045 2.504988 1.469993 2.417706 22 C 6.777030 5.521781 3.586451 2.558213 3.595729 23 C 8.811085 7.225825 5.647743 4.717041 5.813902 24 C 8.981364 7.634914 5.699641 4.776856 5.731191 25 C 10.335398 9.059890 7.018426 6.142396 7.001427 26 C 11.458883 10.040335 8.130486 7.272209 8.207293 27 C 12.715220 11.359656 9.365003 8.528501 9.398979 28 C 12.957073 11.784837 9.626729 8.810936 9.548885 29 C 11.980845 10.968400 8.713540 7.910422 8.540439 30 C 10.642628 9.598145 7.374982 6.540536 7.213586 31 C 14.325802 13.192123 10.998334 10.203800 10.900708 32 H 1.077232 3.125333 4.439684 5.193871 4.714380 33 H 3.142468 1.076036 2.843068 3.314947 3.999978 34 H 4.275635 3.495747 3.788989 2.786679 2.173731 35 H 5.601029 6.367523 6.136448 5.429384 3.869103 36 H 5.834474 5.199173 2.905918 2.184848 2.662180 37 H 9.653909 7.958049 6.557528 5.660817 6.772680 38 H 11.447829 9.883772 8.165870 7.315218 8.344087 39 H 13.591721 12.150959 10.240710 9.412929 10.328277 40 H 12.354791 11.497708 9.167119 8.403717 8.911018 41 H 9.920815 9.040411 6.743051 5.930437 6.478511 42 H 3.738198 3.331808 1.083363 2.174110 2.846298 43 H 4.121498 2.788163 1.088250 2.148109 3.471172 16 17 18 19 20 16 C 0.000000 17 C 1.382932 0.000000 18 C 2.427706 1.393418 0.000000 19 C 2.789133 2.384188 1.378520 0.000000 20 C 2.392916 2.719759 2.368890 1.363065 0.000000 21 C 3.540103 4.671340 4.969244 4.255579 2.982472 22 C 4.474330 5.644936 6.063017 5.462511 4.270182 23 C 6.404128 7.596184 8.192201 7.755298 6.630431 24 C 6.514717 7.599773 7.964827 7.360646 6.275371 25 C 7.815075 8.810806 9.055776 8.391731 7.384940 26 C 8.932517 9.965451 10.304001 9.708551 8.692428 27 C 10.153620 11.123446 11.371191 10.732620 9.773503 28 C 10.389025 11.256700 11.334151 10.603637 9.727143 29 C 9.451939 10.254490 10.217352 9.416772 8.583157 30 C 8.130431 8.990359 9.021297 8.238346 7.335825 31 C 11.746505 12.566034 12.582230 11.832720 11.009051 32 H 4.717614 4.828908 5.022008 4.976038 4.790457 33 H 4.041042 5.142101 6.066839 6.010614 5.067333 34 H 1.079176 2.124772 3.390987 3.866703 3.389685 35 H 3.387037 2.133452 1.085244 2.169613 3.370505 36 H 3.942820 4.855222 4.843550 3.893567 2.680805 37 H 7.257176 8.454518 9.129016 8.763422 7.654701 38 H 8.974769 10.076817 10.553064 10.044598 8.984823 39 H 11.032371 12.026783 12.334743 11.737978 10.767266 40 H 9.866848 10.571003 10.393896 9.530561 8.789017 41 H 7.466186 8.257013 8.174598 7.319238 6.456475 42 H 4.063986 5.011410 5.099292 4.183378 2.938026 43 H 4.397395 5.622120 6.103880 5.460576 4.164880 21 22 23 24 25 21 C 0.000000 22 C 1.380313 0.000000 23 C 3.784910 2.419602 0.000000 24 C 3.521991 2.219940 1.397774 0.000000 25 C 4.796124 3.597935 2.547194 1.467939 0.000000 26 C 6.009734 4.718644 3.011570 2.500513 1.397143 27 C 7.204562 5.972616 4.392507 3.766274 2.413910 28 C 7.397398 6.315629 5.202427 4.252972 2.785243 29 C 6.455957 5.535093 4.955883 3.746776 2.414209 30 C 5.093445 4.154342 3.783613 2.471677 1.397868 31 C 8.775524 7.728025 6.605249 5.681071 4.213362 32 H 6.495305 7.734074 9.827047 9.946296 11.276516 33 H 4.642810 5.314143 6.713034 7.298224 8.747780 34 H 3.868624 4.579644 6.213864 6.554087 7.918720 35 H 5.999225 7.050770 9.126229 8.866483 9.895349 36 H 1.080634 2.085171 4.449276 3.860962 4.915088 37 H 4.827931 3.478613 1.077218 2.227696 2.930635 38 H 6.189314 4.830236 2.704702 2.735198 2.158585 39 H 8.136666 6.858665 5.045174 4.639673 3.394121 40 H 6.935858 6.175220 5.897957 4.612165 3.394908 41 H 4.463642 3.764763 4.054428 2.659192 2.141425 42 H 2.690411 3.885437 6.086948 5.899723 7.093217 43 H 2.824440 3.558599 5.286525 5.477849 6.799281 26 27 28 29 30 26 C 0.000000 27 C 1.382173 0.000000 28 C 2.403591 1.397457 0.000000 29 C 2.784632 2.422837 1.397932 0.000000 30 C 2.411830 2.784210 2.403256 1.381541 0.000000 31 C 3.708330 2.445311 1.428119 2.447251 3.708965 32 H 12.434007 13.670806 13.858840 12.836114 11.514949 33 H 9.615711 10.965646 11.508308 10.801076 9.429112 34 H 8.921293 10.197656 10.573291 9.749489 8.408285 35 H 11.139820 12.160618 12.069689 10.936002 9.795272 36 H 6.237354 7.306232 7.294570 6.206091 4.910428 37 H 2.875883 4.205617 5.249789 5.287999 4.301483 38 H 1.080466 2.124751 3.376499 3.865007 3.397664 39 H 2.141449 1.079960 2.150694 3.400313 3.864150 40 H 3.864722 3.400183 2.150937 1.080110 2.141486 41 H 3.386107 3.863887 3.386446 2.140650 1.079761 42 H 8.287489 9.436666 9.551413 8.540399 7.256212 43 H 7.797381 9.051245 9.418621 8.616482 7.291260 31 32 33 34 35 31 C 0.000000 32 H 15.211281 0.000000 33 H 12.928044 4.153965 0.000000 34 H 11.957585 5.000223 3.575227 0.000000 35 H 13.273891 5.622101 7.029457 4.251282 0.000000 36 H 8.610205 6.641971 5.407398 4.506016 5.821129 37 H 6.580085 10.687255 7.340663 6.958302 10.046891 38 H 4.568061 12.457391 9.354069 8.834556 11.418159 39 H 2.664627 14.568291 11.691488 11.008520 13.125577 40 H 2.667140 13.155902 11.417911 10.264479 11.053863 41 H 4.584901 10.745359 8.981331 7.857930 8.935082 42 H 10.873866 4.577519 3.828116 4.525504 6.133452 43 H 10.794380 5.146376 2.781093 4.436180 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.523654 0.000000 38 H 6.588152 2.205835 0.000000 39 H 8.303569 4.647992 2.447885 0.000000 40 H 6.529539 6.309151 4.945063 4.290511 0.000000 41 H 4.103582 4.781613 4.286576 4.943842 2.473984 42 H 2.672417 7.058581 8.450647 10.363494 8.882069 43 H 3.377412 6.109948 7.742300 9.865587 9.151546 41 42 43 41 H 0.000000 42 H 6.523891 0.000000 43 H 6.782102 1.780017 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3353333 0.0585029 0.0557218 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7112990835 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.6760922052 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= -0.002815 0.003524 -0.003374 Rot= 1.000000 -0.000100 -0.000013 0.000097 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1147. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2005 738. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 830. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2477 1690. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998349 A.U. after 10 cycles NFock= 10 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 -0.000093252 -0.000030332 0.000084033 2 9 0.000002136 -0.000019255 0.000039279 3 9 0.000022726 -0.000026360 -0.000031561 4 8 -0.000167125 -0.000214485 0.000122962 5 1 0.000128097 0.000014689 -0.000072927 6 7 0.000000196 -0.000171439 -0.000040037 7 7 -0.000017575 0.000139502 0.000052196 8 7 0.000012293 0.000052407 -0.000162454 9 7 -0.000027909 -0.000016428 -0.000075022 10 7 -0.000018935 0.000019569 0.000044130 11 6 -0.000007040 -0.000048114 0.000240310 12 6 -0.000016409 -0.000001988 -0.000132193 13 6 -0.000011971 -0.000025702 0.000021370 14 6 -0.000039185 0.000319310 -0.000109783 15 6 0.000009352 -0.000136567 -0.000000822 16 6 0.000037236 0.000067071 -0.000006889 17 6 -0.000018386 -0.000080452 -0.000090290 18 6 0.000016666 0.000110687 0.000002733 19 6 0.000035030 -0.000047888 0.000075460 20 6 -0.000048284 0.000095727 -0.000022453 21 6 0.000016796 -0.000052666 0.000062723 22 6 0.000094991 0.000055052 -0.000042982 23 6 0.000081503 0.000009753 -0.000021672 24 6 -0.000032751 -0.000043357 0.000053379 25 6 -0.000004737 0.000005725 0.000018080 26 6 0.000004206 -0.000061769 -0.000001034 27 6 -0.000009888 -0.000042140 0.000062336 28 6 -0.000011904 0.000007530 0.000013586 29 6 0.000001683 0.000064019 -0.000023514 30 6 0.000009288 0.000030826 0.000016745 31 6 0.000046339 -0.000042991 -0.000084828 32 1 -0.000013935 -0.000018042 0.000040264 33 1 0.000025554 0.000043146 -0.000033412 34 1 0.000003809 0.000016255 0.000015141 35 1 0.000001799 -0.000016967 0.000016707 36 1 -0.000017521 -0.000013953 -0.000009047 37 1 0.000005436 0.000013028 -0.000016405 38 1 -0.000013683 0.000042995 0.000020582 39 1 0.000007461 0.000008047 -0.000026906 40 1 0.000009145 -0.000022458 -0.000012868 41 1 -0.000007194 -0.000005069 0.000024995 42 1 0.000009688 -0.000023311 0.000004583 43 1 -0.000003746 0.000046396 -0.000014495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319310 RMS 0.000066421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000199777 RMS 0.000042746 Search for a local minimum. Step number 8 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 DE= -2.12D-05 DEPred=-2.18D-05 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 3.26D-02 DXNew= 2.7125D-01 9.7761D-02 Trust test= 9.74D-01 RLast= 3.26D-02 DXMaxT set to 1.61D-01 ITU= 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00456 0.00883 0.01080 0.01209 0.01239 Eigenvalues --- 0.01284 0.01474 0.01630 0.01714 0.01745 Eigenvalues --- 0.01809 0.01844 0.01873 0.02053 0.02095 Eigenvalues --- 0.02122 0.02125 0.02158 0.02165 0.02184 Eigenvalues --- 0.02192 0.02225 0.02226 0.02253 0.02256 Eigenvalues --- 0.02259 0.02263 0.02275 0.02291 0.02345 Eigenvalues --- 0.02368 0.02497 0.02507 0.02553 0.02592 Eigenvalues --- 0.03619 0.05136 0.05519 0.06702 0.06908 Eigenvalues --- 0.07849 0.08193 0.09254 0.12147 0.12714 Eigenvalues --- 0.15609 0.15981 0.15991 0.15999 0.16000 Eigenvalues --- 0.16000 0.16005 0.16006 0.16016 0.16052 Eigenvalues --- 0.16183 0.16954 0.19515 0.21848 0.22062 Eigenvalues --- 0.22136 0.22979 0.23472 0.23537 0.23547 Eigenvalues --- 0.23746 0.24018 0.24535 0.24903 0.24952 Eigenvalues --- 0.24976 0.24991 0.25112 0.25668 0.25864 Eigenvalues --- 0.26828 0.27763 0.28227 0.31052 0.34529 Eigenvalues --- 0.34874 0.34970 0.35442 0.35596 0.35767 Eigenvalues --- 0.35830 0.35880 0.35921 0.35963 0.36029 Eigenvalues --- 0.36044 0.36307 0.36375 0.36436 0.37919 Eigenvalues --- 0.40148 0.41280 0.42154 0.42726 0.42920 Eigenvalues --- 0.43978 0.44338 0.44925 0.46090 0.46194 Eigenvalues --- 0.46841 0.47164 0.47291 0.47343 0.48789 Eigenvalues --- 0.49097 0.50293 0.51849 0.52251 0.52583 Eigenvalues --- 0.53785 0.54250 0.54617 0.56389 0.56886 Eigenvalues --- 0.60286 0.64389 1.28742 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-3.20735821D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86465 0.12557 0.10677 -0.10364 0.00665 Iteration 1 RMS(Cart)= 0.00384559 RMS(Int)= 0.00000356 Iteration 2 RMS(Cart)= 0.00000660 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34034 0.00004 0.00023 -0.00001 0.00022 3.34056 R2 3.18242 -0.00003 0.00026 -0.00034 -0.00008 3.18234 R3 2.54343 -0.00002 -0.00019 0.00011 -0.00008 2.54335 R4 2.59035 -0.00002 -0.00002 0.00003 0.00001 2.59036 R5 1.82349 -0.00013 0.00018 -0.00041 -0.00023 1.82327 R6 2.66104 0.00020 0.00012 0.00048 0.00059 2.66164 R7 2.56496 0.00005 -0.00005 0.00016 0.00011 2.56507 R8 2.48879 -0.00013 0.00004 -0.00032 -0.00028 2.48851 R9 2.55386 -0.00011 0.00018 -0.00040 -0.00022 2.55363 R10 2.48875 -0.00004 -0.00000 -0.00008 -0.00008 2.48867 R11 2.54094 0.00008 0.00004 0.00013 0.00017 2.54111 R12 2.71848 0.00003 -0.00006 0.00007 0.00001 2.71849 R13 2.52831 0.00000 -0.00005 0.00005 0.00000 2.52831 R14 2.52695 0.00006 -0.00005 0.00013 0.00008 2.52703 R15 2.18989 0.00005 -0.00003 0.00007 0.00004 2.18992 R16 2.03567 -0.00005 0.00008 -0.00022 -0.00014 2.03553 R17 2.03341 -0.00006 0.00005 -0.00020 -0.00015 2.03327 R18 2.91870 -0.00001 -0.00010 0.00007 -0.00003 2.91867 R19 2.04726 -0.00002 0.00005 -0.00010 -0.00005 2.04721 R20 2.05649 -0.00004 0.00009 -0.00022 -0.00013 2.05636 R21 2.94858 -0.00006 -0.00035 0.00005 -0.00030 2.94829 R22 2.77788 0.00005 0.00016 0.00003 0.00019 2.77807 R23 2.63493 -0.00006 0.00003 -0.00016 -0.00013 2.63480 R24 2.62738 0.00002 -0.00002 0.00010 0.00008 2.62746 R25 2.61336 -0.00000 0.00004 -0.00003 0.00001 2.61338 R26 2.03935 -0.00002 0.00006 -0.00010 -0.00004 2.03931 R27 2.63318 0.00009 0.00000 0.00023 0.00023 2.63341 R28 2.60503 0.00001 -0.00017 0.00017 -0.00001 2.60502 R29 2.05081 -0.00002 0.00002 -0.00008 -0.00006 2.05076 R30 2.57582 -0.00008 -0.00008 -0.00012 -0.00020 2.57562 R31 2.60841 0.00002 -0.00000 -0.00002 -0.00002 2.60839 R32 2.04210 -0.00002 0.00002 -0.00007 -0.00005 2.04205 R33 2.64141 -0.00002 -0.00009 0.00005 -0.00004 2.64137 R34 2.03565 -0.00002 0.00003 -0.00010 -0.00007 2.03558 R35 2.77400 0.00005 -0.00003 0.00018 0.00015 2.77415 R36 2.64022 0.00004 -0.00004 0.00013 0.00009 2.64030 R37 2.64159 0.00003 0.00000 0.00010 0.00010 2.64169 R38 2.61193 0.00000 -0.00002 -0.00000 -0.00003 2.61190 R39 2.04178 -0.00005 0.00008 -0.00021 -0.00013 2.04165 R40 2.64081 0.00002 -0.00000 0.00006 0.00006 2.64087 R41 2.04083 -0.00003 0.00005 -0.00013 -0.00007 2.04075 R42 2.64171 0.00002 -0.00002 0.00008 0.00006 2.64177 R43 2.69875 -0.00005 0.00003 -0.00017 -0.00015 2.69861 R44 2.61073 -0.00003 0.00000 -0.00011 -0.00011 2.61063 R45 2.04111 -0.00002 0.00005 -0.00012 -0.00006 2.04105 R46 2.04045 -0.00002 0.00004 -0.00011 -0.00007 2.04038 A1 1.55297 0.00004 -0.00008 0.00014 0.00006 1.55303 A2 1.90401 0.00003 -0.00034 0.00048 0.00014 1.90416 A3 1.78902 -0.00015 0.00044 -0.00110 -0.00066 1.78836 A4 1.78500 -0.00015 0.00052 -0.00128 -0.00076 1.78425 A5 1.91544 0.00007 -0.00032 0.00068 0.00035 1.91579 A6 2.10554 -0.00012 0.00002 -0.00052 -0.00050 2.10504 A7 2.25478 0.00005 0.00032 -0.00016 0.00016 2.25493 A8 1.95765 0.00006 -0.00001 0.00022 0.00021 1.95787 A9 2.01049 0.00019 -0.00057 0.00146 0.00089 2.01139 A10 2.15086 -0.00009 0.00026 -0.00066 -0.00040 2.15046 A11 2.12180 -0.00010 0.00030 -0.00079 -0.00049 2.12131 A12 1.92468 0.00004 -0.00007 0.00024 0.00017 1.92485 A13 2.21914 -0.00003 0.00003 -0.00017 -0.00014 2.21900 A14 2.13936 -0.00001 0.00004 -0.00007 -0.00003 2.13933 A15 1.93242 0.00000 -0.00002 -0.00002 -0.00004 1.93239 A16 1.87831 -0.00002 -0.00016 -0.00005 -0.00020 1.87811 A17 1.91778 0.00002 0.00028 0.00000 0.00028 1.91806 A18 1.92718 -0.00001 -0.00033 0.00020 -0.00013 1.92705 A19 1.88676 0.00002 0.00015 0.00016 0.00031 1.88707 A20 1.92168 -0.00001 0.00008 -0.00030 -0.00022 1.92146 A21 1.83242 0.00003 0.00012 -0.00006 0.00006 1.83248 A22 1.94746 0.00002 -0.00025 0.00065 0.00039 1.94786 A23 1.95971 -0.00003 -0.00002 -0.00021 -0.00023 1.95948 A24 1.91826 -0.00007 -0.00006 -0.00026 -0.00032 1.91794 A25 1.96132 -0.00001 0.00019 -0.00037 -0.00018 1.96114 A26 1.84673 0.00005 0.00001 0.00026 0.00026 1.84700 A27 2.09232 0.00006 0.00010 0.00029 0.00039 2.09271 A28 2.11958 -0.00006 -0.00018 -0.00018 -0.00036 2.11922 A29 2.06783 -0.00000 0.00008 -0.00016 -0.00008 2.06775 A30 2.07015 0.00003 -0.00000 0.00012 0.00012 2.07027 A31 2.13775 -0.00003 0.00005 -0.00014 -0.00009 2.13765 A32 2.07329 0.00000 -0.00008 0.00007 -0.00001 2.07328 A33 2.06427 -0.00002 0.00010 -0.00023 -0.00013 2.06414 A34 2.08901 0.00007 -0.00010 0.00033 0.00023 2.08924 A35 2.12848 -0.00004 0.00002 -0.00017 -0.00015 2.12834 A36 2.07098 -0.00001 -0.00020 0.00019 -0.00001 2.07097 A37 2.06413 -0.00001 0.00013 -0.00019 -0.00006 2.06407 A38 2.14658 0.00001 0.00007 -0.00001 0.00006 2.14664 A39 2.08654 0.00001 0.00039 -0.00038 0.00001 2.08654 A40 2.04639 -0.00003 0.00004 -0.00022 -0.00018 2.04620 A41 2.09869 0.00002 0.00028 -0.00020 0.00007 2.09876 A42 2.13693 0.00001 -0.00028 0.00034 0.00006 2.13699 A43 2.22775 0.00015 -0.00004 0.00061 0.00057 2.22832 A44 2.04294 -0.00008 0.00004 -0.00035 -0.00030 2.04264 A45 2.01236 -0.00007 -0.00000 -0.00026 -0.00026 2.01210 A46 1.96760 -0.00007 0.00001 -0.00024 -0.00022 1.96738 A47 2.19228 0.00013 0.00000 0.00047 0.00048 2.19276 A48 2.12200 -0.00006 -0.00001 -0.00023 -0.00023 2.12176 A49 1.94991 0.00002 -0.00004 0.00012 0.00008 1.94999 A50 2.10156 -0.00001 0.00011 -0.00017 -0.00006 2.10150 A51 2.23168 -0.00000 -0.00008 0.00004 -0.00003 2.23165 A52 1.99661 -0.00004 0.00011 -0.00025 -0.00014 1.99647 A53 2.09717 0.00002 -0.00012 0.00019 0.00007 2.09723 A54 2.18936 0.00003 0.00001 0.00006 0.00007 2.18943 A55 2.12129 0.00002 0.00008 -0.00003 0.00005 2.12134 A56 2.07991 -0.00002 -0.00002 -0.00003 -0.00005 2.07987 A57 2.08198 0.00000 -0.00006 0.00006 0.00000 2.08198 A58 2.10443 -0.00000 0.00003 -0.00004 -0.00001 2.10442 A59 2.10610 0.00002 -0.00007 0.00019 0.00012 2.10622 A60 2.07264 -0.00001 0.00004 -0.00015 -0.00011 2.07252 A61 2.08915 -0.00002 0.00007 -0.00014 -0.00007 2.08908 A62 2.10075 -0.00000 0.00003 -0.00007 -0.00004 2.10071 A63 2.09328 0.00002 -0.00010 0.00022 0.00011 2.09340 A64 2.09720 0.00003 -0.00013 0.00025 0.00012 2.09732 A65 2.09191 -0.00002 0.00007 -0.00014 -0.00007 2.09184 A66 2.09407 -0.00001 0.00006 -0.00011 -0.00005 2.09402 A67 2.08886 -0.00002 0.00009 -0.00018 -0.00009 2.08877 A68 2.09277 0.00002 -0.00011 0.00023 0.00012 2.09289 A69 2.10155 -0.00000 0.00002 -0.00005 -0.00003 2.10152 A70 2.10474 0.00001 -0.00000 0.00005 0.00004 2.10479 A71 2.07780 0.00001 -0.00010 0.00015 0.00005 2.07785 A72 2.10064 -0.00002 0.00011 -0.00020 -0.00010 2.10054 A73 3.14103 0.00001 -0.00123 0.00101 -0.00023 3.14081 A74 3.14155 -0.00002 -0.00016 -0.00059 -0.00076 3.14079 D1 -0.00346 -0.00004 -0.00043 -0.00126 -0.00169 -0.00516 D2 3.08375 -0.00003 -0.00025 -0.00109 -0.00133 3.08242 D3 -0.00107 0.00003 0.00051 0.00108 0.00159 0.00051 D4 3.13292 0.00001 0.00011 0.00029 0.00040 3.13332 D5 -2.85783 0.00006 0.00063 0.00281 0.00344 -2.85439 D6 -0.78067 0.00001 0.00050 0.00280 0.00330 -0.77737 D7 1.28933 0.00007 0.00032 0.00343 0.00375 1.29308 D8 0.00366 0.00000 0.00024 -0.00034 -0.00009 0.00356 D9 3.13763 0.00001 -0.00017 0.00049 0.00032 3.13795 D10 -0.01205 -0.00000 -0.00015 0.00016 0.00001 -0.01204 D11 3.13166 0.00001 -0.00016 0.00062 0.00047 3.13213 D12 -0.01325 -0.00000 0.00012 -0.00024 -0.00012 -0.01337 D13 -3.03572 -0.00001 -0.00004 -0.00016 -0.00020 -3.03592 D14 0.00593 0.00000 -0.00023 0.00036 0.00014 0.00607 D15 -3.12818 -0.00001 0.00018 -0.00045 -0.00027 -3.12846 D16 0.01675 0.00001 0.00002 0.00007 0.00008 0.01684 D17 -3.12684 -0.00001 0.00002 -0.00037 -0.00035 -3.12719 D18 3.02603 -0.00000 0.00016 -0.00005 0.00012 3.02615 D19 -0.11756 -0.00002 0.00017 -0.00049 -0.00032 -0.11788 D20 1.75242 -0.00003 -0.00056 -0.00024 -0.00080 1.75161 D21 -0.35532 -0.00001 -0.00005 -0.00045 -0.00049 -0.35581 D22 -2.44781 0.00001 -0.00021 -0.00005 -0.00026 -2.44807 D23 -1.24435 -0.00003 -0.00070 -0.00020 -0.00090 -1.24525 D24 2.93110 -0.00001 -0.00018 -0.00040 -0.00059 2.93051 D25 0.83860 0.00001 -0.00035 -0.00001 -0.00036 0.83824 D26 0.00722 0.00003 0.00023 0.00108 0.00131 0.00853 D27 -3.08248 0.00001 0.00005 0.00089 0.00094 -3.08154 D28 -0.00819 -0.00000 0.00017 -0.00025 -0.00009 -0.00828 D29 -3.13886 -0.00001 -0.00011 -0.00019 -0.00031 -3.13917 D30 1.20976 0.00005 0.00338 0.00052 0.00390 1.21367 D31 -0.88689 0.00004 0.00364 -0.00008 0.00357 -0.88333 D32 -2.93844 0.00003 0.00355 0.00001 0.00356 -2.93488 D33 -2.99495 0.00002 0.00296 0.00058 0.00354 -2.99141 D34 1.19158 0.00001 0.00322 -0.00002 0.00320 1.19478 D35 -0.85997 -0.00000 0.00313 0.00006 0.00320 -0.85677 D36 -0.89178 0.00001 0.00296 0.00043 0.00339 -0.88839 D37 -2.98843 -0.00000 0.00322 -0.00017 0.00305 -2.98538 D38 1.24321 -0.00001 0.00313 -0.00008 0.00304 1.24625 D39 -0.06589 -0.00000 -0.00058 -0.00067 -0.00125 -0.06715 D40 -3.11695 0.00000 -0.00047 -0.00011 -0.00057 -3.11752 D41 1.95948 0.00001 -0.00062 -0.00052 -0.00114 1.95834 D42 -1.09158 0.00002 -0.00050 0.00005 -0.00046 -1.09203 D43 -2.20215 -0.00001 -0.00041 -0.00096 -0.00137 -2.20352 D44 1.02998 -0.00000 -0.00030 -0.00040 -0.00069 1.02929 D45 0.09143 0.00001 -0.00001 0.00114 0.00113 0.09257 D46 -3.03179 0.00000 0.00020 0.00061 0.00081 -3.03098 D47 -1.96976 -0.00001 -0.00029 0.00162 0.00133 -1.96843 D48 1.19020 -0.00001 -0.00008 0.00109 0.00101 1.19121 D49 2.21985 0.00005 -0.00033 0.00199 0.00166 2.22151 D50 -0.90337 0.00005 -0.00012 0.00146 0.00134 -0.90203 D51 -3.08222 0.00000 0.00013 0.00005 0.00018 -3.08204 D52 -0.00944 0.00001 -0.00051 0.00091 0.00040 -0.00904 D53 -0.02850 -0.00001 0.00001 -0.00050 -0.00050 -0.02900 D54 3.04428 0.00000 -0.00064 0.00036 -0.00027 3.04401 D55 0.04717 0.00003 -0.00098 0.00204 0.00106 0.04823 D56 3.13668 0.00001 -0.00012 0.00007 -0.00006 3.13662 D57 -3.00511 0.00003 -0.00087 0.00258 0.00171 -3.00341 D58 0.08439 0.00001 -0.00001 0.00060 0.00059 0.08498 D59 3.13720 0.00002 -0.00033 0.00119 0.00086 3.13806 D60 -0.06188 -0.00000 0.00007 0.00001 0.00008 -0.06181 D61 0.06183 0.00001 0.00029 0.00036 0.00065 0.06248 D62 -3.13725 -0.00001 0.00069 -0.00082 -0.00013 -3.13738 D63 -3.10116 -0.00001 0.00023 -0.00075 -0.00051 -3.10167 D64 0.09749 -0.00001 0.00024 -0.00058 -0.00034 0.09715 D65 0.09872 0.00001 -0.00018 0.00047 0.00029 0.09901 D66 -2.98581 0.00001 -0.00018 0.00064 0.00046 -2.98535 D67 -0.04300 -0.00000 0.00018 -0.00041 -0.00023 -0.04323 D68 3.03867 -0.00001 0.00018 -0.00059 -0.00041 3.03826 D69 3.04006 -0.00003 0.00079 -0.00216 -0.00138 3.03868 D70 -0.04793 -0.00001 -0.00009 -0.00013 -0.00022 -0.04815 D71 0.09397 -0.00001 -0.00022 -0.00025 -0.00047 0.09350 D72 -3.10650 0.00000 -0.00002 -0.00006 -0.00008 -3.10658 D73 -3.06572 -0.00001 -0.00042 0.00027 -0.00015 -3.06587 D74 0.01700 0.00001 -0.00022 0.00046 0.00024 0.01724 D75 0.00550 -0.00003 -0.00051 -0.00073 -0.00123 0.00427 D76 3.13550 -0.00002 -0.00021 -0.00079 -0.00100 3.13451 D77 -3.12779 0.00000 -0.00007 0.00013 0.00006 -3.12773 D78 0.00221 0.00001 0.00023 0.00007 0.00029 0.00251 D79 -3.06417 -0.00001 0.00010 -0.00131 -0.00121 -3.06538 D80 0.07775 -0.00001 0.00007 -0.00122 -0.00115 0.07660 D81 0.08963 -0.00002 -0.00022 -0.00124 -0.00145 0.08818 D82 -3.05163 -0.00001 -0.00025 -0.00115 -0.00139 -3.05303 D83 -3.13840 0.00000 0.00000 0.00006 0.00007 -3.13834 D84 0.00979 -0.00000 0.00004 -0.00012 -0.00008 0.00970 D85 0.00286 0.00000 0.00003 -0.00002 0.00000 0.00286 D86 -3.13213 -0.00000 0.00007 -0.00021 -0.00014 -3.13228 D87 3.13864 -0.00000 -0.00000 -0.00004 -0.00005 3.13860 D88 -0.00158 0.00000 -0.00003 0.00004 0.00001 -0.00157 D89 -0.00263 -0.00000 -0.00003 0.00004 0.00001 -0.00261 D90 3.14034 0.00000 -0.00006 0.00013 0.00007 3.14040 D91 -0.00104 -0.00000 -0.00001 -0.00000 -0.00001 -0.00105 D92 -3.14051 -0.00000 0.00001 -0.00007 -0.00006 -3.14056 D93 3.13408 0.00000 -0.00004 0.00018 0.00014 3.13422 D94 -0.00539 0.00000 -0.00002 0.00011 0.00009 -0.00530 D95 -0.00105 0.00000 -0.00001 0.00001 0.00000 -0.00105 D96 3.14135 0.00000 -0.00000 -0.00001 -0.00001 3.14133 D97 3.13843 0.00000 -0.00003 0.00008 0.00005 3.13848 D98 -0.00236 0.00000 -0.00002 0.00005 0.00003 -0.00233 D99 0.00128 0.00000 0.00001 0.00000 0.00002 0.00129 D100 -3.14122 0.00000 0.00002 -0.00002 -0.00000 -3.14123 D101 -3.14112 0.00000 -0.00000 0.00003 0.00003 -3.14109 D102 -0.00043 -0.00000 0.00001 0.00001 0.00001 -0.00042 D103 0.00058 -0.00000 0.00001 -0.00003 -0.00002 0.00055 D104 3.14078 -0.00000 0.00004 -0.00012 -0.00008 3.14070 D105 -3.14011 0.00000 0.00000 -0.00001 -0.00000 -3.14011 D106 0.00010 -0.00000 0.00003 -0.00009 -0.00006 0.00004 Item Value Threshold Converged? Maximum Force 0.000200 0.000002 NO RMS Force 0.000043 0.000001 NO Maximum Displacement 0.022234 0.000006 NO RMS Displacement 0.003845 0.000004 NO Predicted change in Energy=-1.601029D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.231075 5.333752 7.763971 2 9 0 -0.212165 7.365027 1.457257 3 9 0 3.037285 10.096324 4.842195 4 8 0 2.781463 5.890704 5.089663 5 1 0 1.835937 5.706082 5.036812 6 7 0 4.849324 6.242890 1.499891 7 7 0 4.810524 8.241341 2.551667 8 7 0 4.710276 7.230558 3.442927 9 7 0 1.916867 7.707827 8.767539 10 7 0 -0.159119 9.190285 15.909543 11 6 0 4.895447 7.596274 1.406666 12 6 0 4.722834 6.051439 2.796609 13 6 0 4.464424 7.502271 4.834041 14 6 0 2.974922 7.282991 5.178649 15 6 0 2.076038 8.053932 4.162886 16 6 0 1.281113 7.346635 3.261867 17 6 0 0.549533 8.055054 2.326210 18 6 0 0.529268 9.448316 2.307144 19 6 0 1.353496 10.133401 3.174103 20 6 0 2.125002 9.439482 4.057797 21 6 0 2.624140 7.810545 6.505228 22 6 0 2.249956 7.095951 7.625305 23 6 0 1.777759 5.495605 9.377735 24 6 0 1.657916 6.837699 9.749403 25 6 0 1.271075 7.321190 11.080445 26 6 0 1.081587 6.443024 12.150517 27 6 0 0.713629 6.919778 13.394574 28 6 0 0.530838 8.292295 13.583683 29 6 0 0.720420 9.179406 12.520012 30 6 0 1.087883 8.692544 11.280482 31 6 0 0.150362 8.788520 14.867545 32 1 0 5.000643 8.120004 0.471301 33 1 0 4.640724 5.108978 3.309162 34 1 0 1.263439 6.268179 3.227318 35 1 0 -0.175607 9.942992 1.646740 36 1 0 2.642598 8.884056 6.627496 37 1 0 1.609231 4.623295 9.986829 38 1 0 1.225468 5.379846 12.023223 39 1 0 0.569013 6.238023 14.219514 40 1 0 0.578363 10.239423 12.670845 41 1 0 1.236404 9.367831 10.451189 42 1 0 4.748349 8.530661 5.022239 43 1 0 5.057265 6.831574 5.452783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061879 0.000000 3 F 5.645250 5.429246 0.000000 4 O 2.786583 4.932525 4.220655 0.000000 5 H 2.780676 4.445226 4.555804 0.964831 0.000000 6 N 6.849851 5.184561 5.413265 4.157710 4.677444 7 N 6.501980 5.214697 3.439747 4.010487 4.631593 8 N 5.330641 5.309557 3.601315 2.868322 3.623027 9 N 2.596557 7.621713 4.729544 4.192401 4.234602 10 N 9.323959 14.567187 11.555263 11.687773 11.590349 11 C 7.254875 5.113094 4.637443 4.576283 5.109931 12 C 5.603447 5.279545 4.835969 3.008797 3.670417 13 C 4.274905 5.769921 2.960727 2.344110 3.190041 14 C 3.322158 4.900307 2.834067 1.408477 1.950397 15 C 4.515665 3.609833 2.357291 2.456846 2.516704 16 C 5.022257 2.342399 3.625240 2.776981 2.479854 17 C 6.308908 1.345882 4.084835 4.159639 3.810495 18 C 7.042922 2.368993 3.624437 5.046919 4.812773 19 C 6.698782 3.614243 2.370454 4.869183 4.827380 20 C 5.532088 4.065529 1.370759 3.753600 3.870440 21 C 2.805965 5.807333 2.856773 2.390474 2.684451 22 C 1.767747 6.646747 4.167473 2.857376 2.967059 23 C 1.684021 8.377858 6.582108 4.421661 4.346412 24 C 2.555839 8.516746 6.049958 4.885932 4.849820 25 C 3.983781 9.736922 7.052420 6.341689 6.281173 26 C 4.668361 10.810629 8.401365 7.283563 7.191448 27 C 6.043328 11.981439 9.414511 8.620120 8.519672 28 C 6.746320 12.184501 9.270944 9.109408 9.024454 29 C 6.300084 11.249277 8.072018 8.382931 8.325060 30 C 4.995420 9.997408 6.871849 7.003196 6.961462 31 C 8.168571 13.490500 10.514387 10.532189 10.439631 32 H 8.283522 5.358681 5.183177 5.587827 6.056920 33 H 5.069739 5.663024 5.458464 2.690378 3.347857 34 H 4.731881 2.552175 4.517638 2.432121 1.979388 35 H 8.028557 2.585178 4.533996 6.084326 5.787081 36 H 3.750412 6.098237 2.193781 3.368140 3.644242 37 H 2.415065 9.142657 7.645957 5.192560 5.072128 38 H 4.376597 10.846537 8.780377 7.124349 7.020615 39 H 6.727123 12.835714 10.436137 9.400517 9.284937 40 H 7.132634 11.603087 8.206981 9.013285 8.967225 41 H 4.948162 9.327399 5.935881 6.574463 6.563788 42 H 4.906525 6.218882 2.326254 3.292804 4.057167 43 H 3.946189 6.634432 3.887381 2.489250 3.437546 6 7 8 9 10 6 N 0.000000 7 N 2.258660 0.000000 8 N 2.184081 1.351324 0.000000 9 N 7.972706 6.877132 6.031783 0.000000 10 N 15.537365 14.283931 13.526568 7.583906 0.000000 11 C 1.357375 1.316948 2.077112 7.941463 15.440950 12 C 1.316864 2.205302 1.344695 6.802137 14.339974 13 C 3.584793 2.423889 1.438565 4.690917 12.119954 14 C 4.257752 3.344981 2.454981 3.765647 11.340726 15 C 4.250003 3.179396 2.852279 4.620384 12.011294 16 C 4.129763 3.709666 3.435901 5.554013 12.862232 17 C 4.738665 4.271016 4.386187 6.594004 13.649098 18 C 5.439604 4.454855 4.867164 6.833113 13.622250 19 C 5.491801 3.989782 4.445980 6.122690 12.859585 20 C 4.917623 3.303936 3.455583 5.022312 12.072414 21 C 5.697577 4.538337 3.750472 2.372517 9.904108 22 C 6.708586 5.797433 4.854233 1.337923 8.877977 23 C 8.488426 7.958136 6.843366 2.299046 7.750269 24 C 8.865288 7.982265 7.017327 1.337249 6.839854 25 C 10.283657 9.279786 8.376634 2.432297 5.372072 26 C 11.299192 10.453557 9.466241 3.707016 4.818409 27 C 12.611330 11.666178 10.728703 4.845437 3.498851 28 C 12.994899 11.833160 11.019524 5.045584 2.586900 29 C 12.129058 10.815582 10.104971 4.204532 3.501803 30 C 10.761469 9.500203 8.757077 2.823432 4.819851 31 C 14.396342 13.179430 12.399273 6.441934 1.158858 32 H 2.145799 2.092556 3.115444 8.860424 16.312816 33 H 2.145398 3.227124 2.126930 6.630783 14.087766 34 H 3.980353 4.114812 3.585156 5.761389 13.092029 35 H 6.241974 5.345653 5.869875 7.751141 14.282661 36 H 6.175576 4.661048 4.141356 2.547544 9.700504 37 H 9.227644 8.866801 7.696555 3.331013 7.685246 38 H 11.163230 10.523837 9.444072 4.061651 5.616049 39 H 13.420503 12.575466 11.587493 5.805262 3.478825 40 H 12.609662 11.149048 10.548954 4.841112 3.483351 41 H 10.146141 8.743326 8.108727 2.460350 5.636723 42 H 4.201313 2.488232 2.045958 4.766719 11.960424 43 H 4.001893 3.234934 2.078247 4.649464 11.921326 11 12 13 14 15 11 C 0.000000 12 C 2.085246 0.000000 13 C 3.455650 2.514521 0.000000 14 C 4.244339 3.200942 1.544492 0.000000 15 C 3.969290 3.589181 2.541489 1.560165 0.000000 16 C 4.070319 3.706675 3.553789 2.558728 1.394277 17 C 4.465760 4.653192 4.682004 3.822958 2.388221 18 C 4.827467 5.418888 5.065348 4.349183 2.789369 19 C 4.701730 5.306351 4.399559 3.843445 2.413287 20 C 4.254560 4.451759 3.135002 2.574709 1.390392 21 C 5.585703 4.610079 2.504905 1.470093 2.417895 22 C 6.776460 5.524711 3.586101 2.558649 3.596709 23 C 8.813100 7.231434 5.647126 4.718079 5.816241 24 C 8.980997 7.638931 5.699029 4.777508 5.732645 25 C 10.334106 9.063600 7.017680 6.142943 7.002678 26 C 11.458877 10.045279 8.129971 7.273047 8.208911 27 C 12.714370 11.364181 9.364321 8.529174 9.400348 28 C 12.954304 11.787927 9.625667 8.811177 9.549653 29 C 11.976795 10.970327 8.712319 7.910423 8.540840 30 C 10.639154 9.600230 7.373899 6.540652 7.214184 31 C 14.322449 13.194947 10.997126 10.203895 10.901265 32 H 1.077157 3.124611 4.438763 5.192616 4.710146 33 H 3.141817 1.075958 2.843270 3.316053 3.997401 34 H 4.274352 3.492835 3.788251 2.786882 2.173596 35 H 5.592880 6.360904 6.135625 5.429164 3.869037 36 H 5.830161 5.198731 2.906005 2.184721 2.661653 37 H 9.656967 7.964508 6.556818 5.661951 6.775359 38 H 11.449567 9.890046 8.165774 7.316471 8.346203 39 H 13.591613 12.156142 10.240100 9.413692 10.329783 40 H 12.349298 11.498538 9.165641 8.403391 8.910935 41 H 9.916169 9.041363 6.741868 5.930319 6.478740 42 H 3.737257 3.331760 1.083337 2.173979 2.847280 43 H 4.120924 2.788497 1.088180 2.148273 3.470692 16 17 18 19 20 16 C 0.000000 17 C 1.382940 0.000000 18 C 2.427721 1.393540 0.000000 19 C 2.789087 2.384283 1.378517 0.000000 20 C 2.392835 2.719769 2.368804 1.362961 0.000000 21 C 3.540949 4.672042 4.969375 4.255184 2.982028 22 C 4.476727 5.647276 6.064422 5.462870 4.270230 23 C 6.409119 7.601535 8.196091 7.757204 6.631476 24 C 6.518368 7.603569 7.967206 7.361311 6.275493 25 C 7.818625 8.814523 9.057910 8.391995 7.384709 26 C 8.936690 9.969892 10.306737 9.709215 8.692502 27 C 10.157559 11.127645 11.373592 10.732887 9.773244 28 C 10.392163 11.259988 11.335639 10.603103 9.726247 29 C 9.454452 10.257045 10.218195 9.415780 8.581933 30 C 8.133080 8.993064 9.022418 8.237718 7.334896 31 C 11.749442 12.569105 12.583424 11.831857 11.007888 32 H 4.713837 4.822581 5.012776 4.965943 4.782602 33 H 4.036872 5.136478 6.061185 6.005742 5.063850 34 H 1.079154 2.124755 3.391017 3.866638 3.389565 35 H 3.386995 2.133498 1.085213 2.169619 3.370389 36 H 3.942684 4.854815 4.842519 3.892117 2.679506 37 H 7.262875 8.460793 9.133713 8.765838 7.656050 38 H 8.979572 10.081949 10.556483 10.045875 8.985422 39 H 11.036581 12.031320 12.337427 11.738419 10.767122 40 H 9.868684 10.572784 10.393967 9.528913 8.787297 41 H 7.468171 8.258962 8.175083 7.318182 6.455245 42 H 4.064794 5.012468 5.100438 4.184425 2.939056 43 H 4.395989 5.620677 6.102879 5.460068 4.164772 21 22 23 24 25 21 C 0.000000 22 C 1.380301 0.000000 23 C 3.785050 2.419729 0.000000 24 C 3.522029 2.220135 1.397754 0.000000 25 C 4.796130 3.598185 2.547294 1.468020 0.000000 26 C 6.009898 4.718999 3.011740 2.500655 1.397189 27 C 7.204625 5.972923 4.392680 3.766390 2.413933 28 C 7.397196 6.315764 5.202526 4.252982 2.785174 29 C 6.455661 5.535199 4.956032 3.746834 2.414237 30 C 5.093236 4.154497 3.783754 2.471758 1.397922 31 C 8.775213 7.728074 6.605280 5.681004 4.213216 32 H 6.492442 7.732705 9.828480 9.944913 11.273940 33 H 4.645419 5.319109 6.721133 7.304952 8.754499 34 H 3.869767 4.582653 6.220051 6.558778 7.923414 35 H 5.999235 7.052109 9.130343 8.868923 9.897551 36 H 1.080609 2.084973 4.448973 3.860502 4.914507 37 H 4.828059 3.478700 1.077183 2.227629 2.930696 38 H 6.189738 4.830764 2.705001 2.735435 2.158640 39 H 8.136742 6.858950 5.045302 4.639743 3.394097 40 H 6.935379 6.175201 5.898044 4.612155 3.394894 41 H 4.463357 3.764883 4.054565 2.659275 2.141473 42 H 2.688882 3.882823 6.083281 5.896013 7.089155 43 H 2.825973 3.559597 5.286324 5.478736 6.800407 26 27 28 29 30 26 C 0.000000 27 C 1.382160 0.000000 28 C 2.403558 1.397490 0.000000 29 C 2.784736 2.422979 1.397963 0.000000 30 C 2.411917 2.784269 2.403171 1.381484 0.000000 31 C 3.708204 2.445222 1.428042 2.447176 3.708798 32 H 12.432834 13.668578 13.854363 12.830202 11.509817 33 H 9.623757 10.973451 11.514792 10.806337 9.434329 34 H 8.926765 10.202940 10.577715 9.753168 8.412005 35 H 11.142695 12.163149 12.071225 10.936817 9.796378 36 H 6.236919 7.305659 7.293712 6.205138 4.909592 37 H 2.875999 4.205789 5.249938 5.288209 4.301643 38 H 1.080394 2.124611 3.376374 3.865039 3.397729 39 H 2.141379 1.079920 2.150761 3.400436 3.864170 40 H 3.864792 3.400312 2.151008 1.080077 2.141390 41 H 3.386176 3.863908 3.386314 2.140508 1.079722 42 H 8.283461 9.432386 9.546860 8.535905 7.251953 43 H 7.798502 9.052459 9.419861 8.617788 7.292549 31 32 33 34 35 31 C 0.000000 32 H 15.206051 0.000000 33 H 12.934396 4.153224 0.000000 34 H 11.961854 4.999157 3.571624 0.000000 35 H 13.275118 5.612352 7.023417 4.251274 0.000000 36 H 8.609226 6.636482 5.408795 4.506230 5.819927 37 H 6.580182 10.689898 7.349631 6.965358 10.051961 38 H 4.567831 12.458223 9.363344 8.840731 11.421765 39 H 2.664629 14.566899 11.699972 11.014150 13.128438 40 H 2.667170 13.148283 11.422142 10.267439 11.053833 41 H 4.584680 10.738935 8.985308 7.860845 8.935486 42 H 10.869132 4.576388 3.828071 4.526054 6.134657 43 H 10.795605 5.145718 2.781358 4.434323 7.179821 36 37 38 39 40 36 H 0.000000 37 H 5.523319 0.000000 38 H 6.587990 2.206025 0.000000 39 H 8.303010 4.648120 2.447671 0.000000 40 H 6.528411 6.309320 4.945062 4.290648 0.000000 41 H 4.102687 4.781763 4.286658 4.943823 2.473775 42 H 2.671315 7.054695 8.447017 10.359194 8.877489 43 H 3.379830 6.109256 7.743440 9.866726 9.152836 41 42 43 41 H 0.000000 42 H 6.519824 0.000000 43 H 6.783482 1.779801 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355750 0.0584879 0.0557160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7837343045 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7485224351 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= 0.000337 -0.000673 0.000613 Rot= 1.000000 0.000017 0.000014 -0.000001 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= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2113. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 2049 1763. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2113. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1759 1274. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998423 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000046774 0.000020221 -0.000011899 2 9 0.000014524 -0.000000931 -0.000011351 3 9 -0.000022377 0.000007599 -0.000010381 4 8 -0.000019848 -0.000050220 0.000059751 5 1 0.000014251 0.000017955 -0.000012450 6 7 0.000006845 0.000091444 0.000001595 7 7 0.000015061 -0.000159838 -0.000078223 8 7 0.000036099 -0.000069977 0.000129828 9 7 0.000027491 0.000015246 0.000014127 10 7 0.000019522 0.000014798 0.000007543 11 6 -0.000007706 0.000130683 -0.000210723 12 6 -0.000025960 0.000011817 0.000124591 13 6 -0.000016675 -0.000006080 0.000003967 14 6 -0.000052482 0.000124447 -0.000019920 15 6 0.000025037 -0.000093459 0.000031752 16 6 0.000018646 0.000038308 0.000017462 17 6 -0.000036945 0.000005876 -0.000002526 18 6 0.000003438 0.000007225 0.000007649 19 6 -0.000007084 -0.000019645 0.000028817 20 6 0.000031747 0.000045230 -0.000040315 21 6 -0.000017844 -0.000066515 0.000006145 22 6 -0.000032350 -0.000022838 -0.000021906 23 6 -0.000034780 0.000009159 -0.000059721 24 6 0.000008835 0.000007395 0.000034447 25 6 0.000007457 0.000010489 -0.000003568 26 6 0.000002422 0.000002447 -0.000037258 27 6 -0.000003443 0.000021911 0.000024290 28 6 0.000019849 0.000002673 -0.000003146 29 6 -0.000004152 0.000004466 0.000017117 30 6 0.000017114 -0.000031686 -0.000015336 31 6 -0.000031487 -0.000028295 0.000002039 32 1 0.000005369 0.000004860 -0.000028377 33 1 -0.000007490 -0.000005167 0.000033164 34 1 -0.000008370 -0.000010691 0.000014264 35 1 -0.000004817 -0.000003420 -0.000003492 36 1 -0.000008810 -0.000002018 0.000012148 37 1 0.000002792 -0.000010620 -0.000000721 38 1 -0.000003264 -0.000004441 -0.000002088 39 1 0.000002254 0.000001274 0.000000270 40 1 0.000004299 -0.000003397 0.000002072 41 1 0.000002725 0.000001847 -0.000004469 42 1 0.000020230 -0.000005076 -0.000005918 43 1 -0.000006897 -0.000003055 0.000010748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000210723 RMS 0.000040942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000181526 RMS 0.000036192 Search for a local minimum. Step number 9 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 DE= -7.38D-07 DEPred=-1.60D-06 R= 4.61D-01 Trust test= 4.61D-01 RLast= 1.39D-02 DXMaxT set to 1.61D-01 ITU= 0 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00501 0.00775 0.01065 0.01210 0.01240 Eigenvalues --- 0.01284 0.01474 0.01630 0.01716 0.01760 Eigenvalues --- 0.01832 0.01847 0.01893 0.02076 0.02114 Eigenvalues --- 0.02124 0.02126 0.02153 0.02181 0.02184 Eigenvalues --- 0.02192 0.02225 0.02225 0.02254 0.02256 Eigenvalues --- 0.02259 0.02260 0.02280 0.02299 0.02355 Eigenvalues --- 0.02376 0.02500 0.02511 0.02559 0.02594 Eigenvalues --- 0.03658 0.05260 0.05531 0.06699 0.06935 Eigenvalues --- 0.07962 0.08088 0.09245 0.12098 0.12725 Eigenvalues --- 0.15768 0.15957 0.15989 0.15994 0.16000 Eigenvalues --- 0.16001 0.16005 0.16006 0.16029 0.16072 Eigenvalues --- 0.16201 0.16819 0.19279 0.22020 0.22076 Eigenvalues --- 0.22643 0.22949 0.23336 0.23503 0.23624 Eigenvalues --- 0.23754 0.24003 0.24859 0.24911 0.24970 Eigenvalues --- 0.24988 0.25097 0.25488 0.25810 0.25888 Eigenvalues --- 0.27689 0.28157 0.29382 0.33538 0.34864 Eigenvalues --- 0.34902 0.35431 0.35534 0.35613 0.35732 Eigenvalues --- 0.35843 0.35881 0.35947 0.35983 0.36016 Eigenvalues --- 0.36240 0.36309 0.36398 0.37232 0.38255 Eigenvalues --- 0.40385 0.41272 0.42074 0.42180 0.42924 Eigenvalues --- 0.43964 0.44343 0.44933 0.46088 0.46312 Eigenvalues --- 0.46841 0.47091 0.47287 0.47351 0.49069 Eigenvalues --- 0.49114 0.50573 0.51938 0.52481 0.52644 Eigenvalues --- 0.53509 0.54225 0.54585 0.56397 0.56960 Eigenvalues --- 0.60839 0.68497 1.28709 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-1.24419134D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01539 0.21046 -0.11967 -0.08498 -0.00646 RFO-DIIS coefs: -0.01474 Iteration 1 RMS(Cart)= 0.00254715 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000290 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34056 -0.00004 0.00011 -0.00012 -0.00001 3.34055 R2 3.18234 -0.00003 0.00007 -0.00013 -0.00006 3.18228 R3 2.54335 -0.00000 -0.00008 0.00005 -0.00003 2.54331 R4 2.59036 -0.00002 -0.00001 0.00006 0.00005 2.59041 R5 1.82327 -0.00002 0.00001 -0.00004 -0.00003 1.82323 R6 2.66164 0.00003 0.00017 0.00001 0.00018 2.66181 R7 2.56507 0.00000 0.00002 -0.00000 0.00001 2.56508 R8 2.48851 0.00015 -0.00011 0.00020 0.00009 2.48860 R9 2.55363 0.00011 -0.00004 0.00013 0.00009 2.55372 R10 2.48867 0.00001 -0.00002 0.00002 0.00000 2.48867 R11 2.54111 -0.00009 0.00006 -0.00011 -0.00005 2.54105 R12 2.71849 0.00003 -0.00007 0.00011 0.00004 2.71853 R13 2.52831 0.00000 -0.00002 0.00005 0.00003 2.52834 R14 2.52703 0.00000 -0.00000 -0.00001 -0.00001 2.52702 R15 2.18992 0.00001 -0.00000 0.00001 0.00001 2.18993 R16 2.03553 0.00003 -0.00003 0.00005 0.00003 2.03556 R17 2.03327 0.00002 -0.00000 0.00001 0.00001 2.03328 R18 2.91867 0.00003 -0.00002 0.00007 0.00006 2.91873 R19 2.04721 0.00000 0.00000 -0.00001 -0.00000 2.04720 R20 2.05636 0.00000 -0.00002 0.00002 0.00001 2.05637 R21 2.94829 -0.00005 -0.00005 -0.00029 -0.00034 2.94795 R22 2.77807 -0.00006 0.00006 -0.00007 -0.00000 2.77807 R23 2.63480 -0.00002 -0.00000 -0.00004 -0.00004 2.63476 R24 2.62746 0.00005 0.00005 0.00000 0.00005 2.62751 R25 2.61338 0.00001 0.00001 0.00001 0.00002 2.61340 R26 2.03931 0.00001 0.00000 0.00002 0.00002 2.03933 R27 2.63341 -0.00001 0.00004 -0.00004 0.00000 2.63341 R28 2.60502 -0.00000 -0.00007 0.00009 0.00002 2.60504 R29 2.05076 0.00000 -0.00001 0.00001 0.00000 2.05076 R30 2.57562 -0.00002 -0.00007 0.00002 -0.00005 2.57557 R31 2.60839 -0.00007 -0.00004 -0.00007 -0.00011 2.60828 R32 2.04205 -0.00000 -0.00002 0.00001 -0.00000 2.04205 R33 2.64137 0.00002 -0.00004 0.00007 0.00004 2.64141 R34 2.03558 0.00001 -0.00001 0.00002 0.00001 2.03559 R35 2.77415 -0.00002 0.00003 -0.00004 -0.00001 2.77414 R36 2.64030 -0.00002 0.00001 -0.00002 -0.00002 2.64029 R37 2.64169 -0.00002 0.00004 -0.00005 -0.00002 2.64167 R38 2.61190 0.00003 -0.00003 0.00006 0.00004 2.61194 R39 2.04165 0.00000 -0.00000 -0.00000 -0.00001 2.04164 R40 2.64087 -0.00002 0.00002 -0.00004 -0.00002 2.64086 R41 2.04075 -0.00000 0.00000 -0.00001 -0.00001 2.04075 R42 2.64177 -0.00000 0.00001 -0.00000 0.00001 2.64177 R43 2.69861 0.00001 -0.00002 0.00002 -0.00001 2.69860 R44 2.61063 0.00002 -0.00003 0.00005 0.00002 2.61064 R45 2.04105 -0.00000 0.00001 -0.00001 -0.00001 2.04104 R46 2.04038 0.00001 -0.00001 0.00001 0.00000 2.04038 A1 1.55303 -0.00002 -0.00005 0.00002 -0.00003 1.55300 A2 1.90416 -0.00002 -0.00007 -0.00008 -0.00016 1.90400 A3 1.78836 0.00011 -0.00012 0.00033 0.00020 1.78856 A4 1.78425 0.00016 -0.00020 0.00052 0.00033 1.78457 A5 1.91579 -0.00008 0.00010 -0.00029 -0.00019 1.91560 A6 2.10504 0.00012 -0.00009 0.00025 0.00016 2.10520 A7 2.25493 -0.00004 -0.00001 0.00002 0.00001 2.25495 A8 1.95787 -0.00004 -0.00001 -0.00000 -0.00001 1.95786 A9 2.01139 -0.00017 0.00021 -0.00055 -0.00034 2.01105 A10 2.15046 0.00008 -0.00009 0.00022 0.00014 2.15060 A11 2.12131 0.00010 -0.00012 0.00032 0.00020 2.12151 A12 1.92485 -0.00001 0.00002 -0.00002 0.00000 1.92485 A13 2.21900 0.00003 -0.00003 0.00011 0.00008 2.21908 A14 2.13933 -0.00002 0.00001 -0.00009 -0.00008 2.13924 A15 1.93239 -0.00001 -0.00007 0.00005 -0.00002 1.93237 A16 1.87811 0.00001 0.00015 -0.00012 0.00003 1.87814 A17 1.91806 -0.00001 -0.00012 0.00011 -0.00001 1.91805 A18 1.92705 0.00003 0.00011 0.00001 0.00012 1.92717 A19 1.88707 -0.00002 -0.00007 0.00001 -0.00006 1.88702 A20 1.92146 -0.00001 0.00000 -0.00006 -0.00006 1.92140 A21 1.83248 -0.00000 -0.00009 0.00001 -0.00008 1.83240 A22 1.94786 -0.00000 0.00005 -0.00007 -0.00002 1.94784 A23 1.95948 -0.00007 -0.00025 -0.00038 -0.00063 1.95885 A24 1.91794 0.00001 0.00012 0.00007 0.00020 1.91814 A25 1.96114 0.00003 0.00010 0.00008 0.00018 1.96132 A26 1.84700 0.00004 0.00007 0.00028 0.00035 1.84735 A27 2.09271 -0.00004 0.00010 -0.00003 0.00006 2.09278 A28 2.11922 0.00006 -0.00008 0.00012 0.00004 2.11925 A29 2.06775 -0.00002 -0.00003 -0.00006 -0.00009 2.06767 A30 2.07027 0.00002 0.00004 0.00002 0.00006 2.07033 A31 2.13765 -0.00002 0.00002 -0.00005 -0.00003 2.13762 A32 2.07328 -0.00000 -0.00007 0.00005 -0.00003 2.07325 A33 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 A34 2.08924 0.00001 0.00001 0.00003 0.00004 2.08928 A35 2.12834 -0.00001 -0.00001 -0.00003 -0.00004 2.12830 A36 2.07097 -0.00000 -0.00007 0.00009 0.00001 2.07098 A37 2.06407 -0.00001 0.00004 -0.00009 -0.00006 2.06402 A38 2.14664 0.00001 0.00003 0.00001 0.00004 2.14668 A39 2.08654 0.00002 0.00013 -0.00016 -0.00003 2.08651 A40 2.04620 0.00003 0.00001 -0.00004 -0.00003 2.04617 A41 2.09876 -0.00002 0.00003 -0.00004 -0.00000 2.09876 A42 2.13699 -0.00001 -0.00005 0.00012 0.00006 2.13705 A43 2.22832 -0.00018 -0.00012 -0.00027 -0.00040 2.22792 A44 2.04264 0.00011 0.00007 0.00016 0.00023 2.04287 A45 2.01210 0.00008 0.00005 0.00011 0.00017 2.01227 A46 1.96738 0.00004 0.00002 0.00001 0.00003 1.96741 A47 2.19276 -0.00012 -0.00005 -0.00013 -0.00018 2.19258 A48 2.12176 0.00008 0.00003 0.00012 0.00015 2.12191 A49 1.94999 0.00002 0.00002 0.00005 0.00006 1.95005 A50 2.10150 -0.00002 0.00002 -0.00005 -0.00003 2.10147 A51 2.23165 -0.00000 -0.00004 0.00001 -0.00003 2.23162 A52 1.99647 -0.00001 0.00003 -0.00007 -0.00005 1.99642 A53 2.09723 0.00001 -0.00001 0.00003 0.00002 2.09726 A54 2.18943 -0.00000 -0.00002 0.00004 0.00002 2.18945 A55 2.12134 -0.00001 0.00001 0.00002 0.00003 2.12136 A56 2.07987 0.00001 0.00001 -0.00002 -0.00002 2.07985 A57 2.08198 0.00000 -0.00002 0.00000 -0.00001 2.08197 A58 2.10442 0.00000 0.00001 -0.00000 0.00001 2.10443 A59 2.10622 -0.00000 0.00000 0.00001 0.00001 2.10624 A60 2.07252 -0.00000 -0.00001 -0.00001 -0.00002 2.07251 A61 2.08908 0.00000 0.00001 0.00000 0.00001 2.08909 A62 2.10071 0.00000 -0.00000 0.00001 0.00000 2.10071 A63 2.09340 -0.00000 -0.00000 -0.00001 -0.00001 2.09338 A64 2.09732 -0.00001 -0.00001 -0.00001 -0.00002 2.09730 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09402 0.00001 0.00001 0.00001 0.00002 2.09404 A67 2.08877 0.00000 0.00001 -0.00000 0.00001 2.08878 A68 2.09289 -0.00000 -0.00001 -0.00000 -0.00001 2.09288 A69 2.10152 0.00000 -0.00000 0.00001 0.00001 2.10153 A70 2.10479 0.00000 0.00000 0.00001 0.00001 2.10480 A71 2.07785 -0.00000 -0.00002 0.00000 -0.00002 2.07784 A72 2.10054 0.00000 0.00002 -0.00001 0.00001 2.10055 A73 3.14081 0.00003 -0.00033 0.00044 0.00011 3.14091 A74 3.14079 0.00003 0.00010 0.00089 0.00099 3.14178 D1 -0.00516 0.00003 0.00041 0.00022 0.00063 -0.00453 D2 3.08242 0.00003 0.00031 0.00034 0.00065 3.08307 D3 0.00051 -0.00003 -0.00045 -0.00020 -0.00064 -0.00013 D4 3.13332 -0.00000 -0.00018 0.00009 -0.00009 3.13323 D5 -2.85439 0.00000 0.00056 0.00071 0.00127 -2.85312 D6 -0.77737 0.00001 0.00069 0.00076 0.00145 -0.77593 D7 1.29308 0.00001 0.00064 0.00082 0.00146 1.29454 D8 0.00356 0.00001 -0.00008 0.00034 0.00026 0.00382 D9 3.13795 -0.00000 0.00005 -0.00009 -0.00004 3.13791 D10 -0.01204 -0.00000 0.00008 -0.00024 -0.00017 -0.01220 D11 3.13213 -0.00001 -0.00007 -0.00005 -0.00012 3.13201 D12 -0.01337 0.00000 0.00000 0.00011 0.00012 -0.01325 D13 -3.03592 0.00002 0.00002 0.00030 0.00031 -3.03560 D14 0.00607 -0.00001 0.00005 -0.00029 -0.00023 0.00583 D15 -3.12846 0.00000 -0.00008 0.00014 0.00006 -3.12840 D16 0.01684 -0.00000 -0.00005 0.00009 0.00003 0.01687 D17 -3.12719 -0.00000 0.00009 -0.00009 -0.00001 -3.12720 D18 3.02615 -0.00000 -0.00007 -0.00010 -0.00018 3.02597 D19 -0.11788 -0.00000 0.00007 -0.00028 -0.00022 -0.11810 D20 1.75161 0.00002 0.00023 -0.00038 -0.00015 1.75147 D21 -0.35581 -0.00002 0.00005 -0.00035 -0.00030 -0.35611 D22 -2.44807 -0.00001 0.00002 -0.00026 -0.00024 -2.44831 D23 -1.24525 0.00003 0.00024 -0.00014 0.00011 -1.24515 D24 2.93051 -0.00000 0.00006 -0.00010 -0.00005 2.93046 D25 0.83824 0.00000 0.00003 -0.00002 0.00002 0.83826 D26 0.00853 -0.00002 -0.00025 -0.00019 -0.00043 0.00810 D27 -3.08154 -0.00001 -0.00016 -0.00029 -0.00044 -3.08198 D28 -0.00828 -0.00000 -0.00010 0.00003 -0.00007 -0.00835 D29 -3.13917 0.00000 0.00007 -0.00004 0.00003 -3.13914 D30 1.21367 -0.00001 -0.00173 0.00018 -0.00155 1.21211 D31 -0.88333 -0.00001 -0.00181 0.00022 -0.00159 -0.88491 D32 -2.93488 -0.00007 -0.00204 -0.00023 -0.00227 -2.93715 D33 -2.99141 0.00002 -0.00152 0.00006 -0.00145 -2.99287 D34 1.19478 0.00002 -0.00159 0.00011 -0.00148 1.19330 D35 -0.85677 -0.00005 -0.00182 -0.00034 -0.00217 -0.85894 D36 -0.88839 0.00002 -0.00149 0.00000 -0.00149 -0.88988 D37 -2.98538 0.00002 -0.00157 0.00005 -0.00152 -2.98691 D38 1.24625 -0.00005 -0.00180 -0.00040 -0.00220 1.24404 D39 -0.06715 -0.00001 -0.00114 0.00058 -0.00057 -0.06771 D40 -3.11752 -0.00002 -0.00094 0.00019 -0.00076 -3.11828 D41 1.95834 -0.00001 -0.00115 0.00059 -0.00056 1.95779 D42 -1.09203 -0.00002 -0.00095 0.00020 -0.00075 -1.09278 D43 -2.20352 0.00005 -0.00091 0.00090 -0.00002 -2.20354 D44 1.02929 0.00004 -0.00071 0.00051 -0.00021 1.02908 D45 0.09257 -0.00001 -0.00001 -0.00018 -0.00019 0.09237 D46 -3.03098 -0.00001 0.00001 -0.00027 -0.00026 -3.03124 D47 -1.96843 0.00002 0.00021 0.00001 0.00021 -1.96821 D48 1.19121 0.00002 0.00023 -0.00008 0.00015 1.19136 D49 2.22151 -0.00003 -0.00005 -0.00031 -0.00035 2.22116 D50 -0.90203 -0.00003 -0.00002 -0.00040 -0.00042 -0.90246 D51 -3.08204 -0.00001 0.00013 -0.00033 -0.00020 -3.08224 D52 -0.00904 -0.00000 -0.00010 -0.00007 -0.00016 -0.00920 D53 -0.02900 -0.00000 -0.00006 0.00006 -0.00001 -0.02901 D54 3.04401 0.00000 -0.00030 0.00032 0.00003 3.04403 D55 0.04823 -0.00001 0.00018 -0.00029 -0.00011 0.04813 D56 3.13662 0.00001 -0.00019 0.00066 0.00047 3.13710 D57 -3.00341 -0.00001 0.00037 -0.00067 -0.00030 -3.00371 D58 0.08498 0.00001 0.00000 0.00028 0.00028 0.08526 D59 3.13806 -0.00001 0.00014 -0.00029 -0.00015 3.13791 D60 -0.06181 -0.00001 0.00007 -0.00020 -0.00013 -0.06194 D61 0.06248 -0.00002 0.00036 -0.00054 -0.00018 0.06231 D62 -3.13738 -0.00001 0.00029 -0.00045 -0.00016 -3.13754 D63 -3.10167 0.00001 -0.00009 0.00012 0.00003 -3.10164 D64 0.09715 0.00001 -0.00004 0.00014 0.00009 0.09724 D65 0.09901 0.00000 -0.00001 0.00003 0.00001 0.09903 D66 -2.98535 0.00000 0.00003 0.00005 0.00008 -2.98527 D67 -0.04323 0.00001 -0.00005 0.00029 0.00025 -0.04299 D68 3.03826 0.00001 -0.00010 0.00027 0.00018 3.03844 D69 3.03868 0.00001 -0.00033 0.00052 0.00019 3.03888 D70 -0.04815 -0.00001 0.00005 -0.00046 -0.00040 -0.04855 D71 0.09350 -0.00002 -0.00001 -0.00065 -0.00065 0.09284 D72 -3.10658 -0.00002 -0.00011 -0.00053 -0.00063 -3.10721 D73 -3.06587 -0.00001 -0.00003 -0.00056 -0.00059 -3.06646 D74 0.01724 -0.00002 -0.00013 -0.00044 -0.00056 0.01667 D75 0.00427 0.00002 0.00042 0.00014 0.00056 0.00483 D76 3.13451 0.00002 0.00023 0.00022 0.00045 3.13496 D77 -3.12773 -0.00000 0.00012 -0.00017 -0.00005 -3.12778 D78 0.00251 -0.00001 -0.00006 -0.00009 -0.00015 0.00236 D79 -3.06538 -0.00001 -0.00038 -0.00077 -0.00114 -3.06652 D80 0.07660 -0.00001 -0.00034 -0.00079 -0.00113 0.07547 D81 0.08818 -0.00001 -0.00018 -0.00085 -0.00103 0.08714 D82 -3.05303 -0.00001 -0.00014 -0.00088 -0.00102 -3.05405 D83 -3.13834 -0.00000 0.00002 -0.00003 -0.00001 -3.13835 D84 0.00970 -0.00000 0.00000 -0.00009 -0.00009 0.00962 D85 0.00286 -0.00000 -0.00002 -0.00001 -0.00002 0.00284 D86 -3.13228 -0.00000 -0.00004 -0.00006 -0.00010 -3.13238 D87 3.13860 0.00000 -0.00002 0.00002 0.00000 3.13860 D88 -0.00157 0.00000 -0.00003 0.00003 0.00000 -0.00157 D89 -0.00261 0.00000 0.00001 -0.00000 0.00001 -0.00260 D90 3.14040 0.00000 0.00001 0.00000 0.00001 3.14042 D91 -0.00105 0.00000 0.00001 0.00001 0.00003 -0.00102 D92 -3.14056 -0.00000 -0.00000 -0.00001 -0.00002 -3.14058 D93 3.13422 0.00000 0.00003 0.00007 0.00010 3.13432 D94 -0.00530 0.00000 0.00002 0.00004 0.00006 -0.00524 D95 -0.00105 -0.00000 -0.00000 -0.00001 -0.00002 -0.00106 D96 3.14133 -0.00000 -0.00002 -0.00002 -0.00005 3.14129 D97 3.13848 0.00000 0.00001 0.00002 0.00003 3.13850 D98 -0.00233 -0.00000 -0.00001 0.00000 -0.00000 -0.00233 D99 0.00129 -0.00000 0.00000 0.00000 0.00000 0.00130 D100 -3.14123 0.00000 -0.00000 0.00002 0.00002 -3.14121 D101 -3.14109 0.00000 0.00002 0.00001 0.00003 -3.14106 D102 -0.00042 0.00000 0.00002 0.00003 0.00005 -0.00038 D103 0.00055 -0.00000 -0.00001 0.00000 -0.00000 0.00055 D104 3.14070 0.00000 -0.00000 0.00000 -0.00000 3.14070 D105 -3.14011 -0.00000 -0.00000 -0.00001 -0.00002 -3.14012 D106 0.00004 -0.00000 0.00000 -0.00002 -0.00002 0.00003 Item Value Threshold Converged? Maximum Force 0.000182 0.000002 NO RMS Force 0.000036 0.000001 NO Maximum Displacement 0.012981 0.000006 NO RMS Displacement 0.002547 0.000004 NO Predicted change in Energy=-6.189106D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.231055 5.335789 7.762494 2 9 0 -0.211527 7.363678 1.456731 3 9 0 3.034879 10.098818 4.841491 4 8 0 2.781877 5.893059 5.090685 5 1 0 1.836459 5.708285 5.036742 6 7 0 4.850724 6.238318 1.502719 7 7 0 4.810532 8.238946 2.549785 8 7 0 4.710781 7.230252 3.443533 9 7 0 1.917027 7.709266 8.767617 10 7 0 -0.157473 9.187505 15.910921 11 6 0 4.895858 7.591507 1.406152 12 6 0 4.724145 6.049711 2.799892 13 6 0 4.464358 7.504991 4.833971 14 6 0 2.974856 7.285572 5.178633 15 6 0 2.075702 8.055325 4.162482 16 6 0 1.281461 7.347144 3.261591 17 6 0 0.549345 8.054641 2.325634 18 6 0 0.527786 9.447880 2.306269 19 6 0 1.351248 10.133939 3.173198 20 6 0 2.123463 9.440909 4.056931 21 6 0 2.623787 7.813129 6.505133 22 6 0 2.249868 7.098069 7.624929 23 6 0 1.777093 5.496660 9.376140 24 6 0 1.657799 6.838531 9.748860 25 6 0 1.271129 7.321169 11.080255 26 6 0 1.080049 6.442193 12.149367 27 6 0 0.712295 6.918196 13.393793 28 6 0 0.531293 8.290758 13.584230 29 6 0 0.722469 9.178673 12.521512 30 6 0 1.089724 8.692557 11.281618 31 6 0 0.150986 8.786184 14.868446 32 1 0 5.000862 8.113135 0.469573 33 1 0 4.642551 5.108396 3.314642 34 1 0 1.264683 6.268650 3.227371 35 1 0 -0.177516 9.941704 1.645682 36 1 0 2.641825 8.886629 6.627550 37 1 0 1.608301 4.623958 9.984608 38 1 0 1.222441 5.378941 12.021046 39 1 0 0.566430 6.235808 14.217984 40 1 0 0.581810 10.238725 12.673369 41 1 0 1.239465 9.368470 10.453051 42 1 0 4.747733 8.533931 5.019970 43 1 0 5.057369 6.836004 5.454403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059829 0.000000 3 F 5.644895 5.429249 0.000000 4 O 2.784334 4.932424 4.220724 0.000000 5 H 2.779241 4.444216 4.555338 0.964813 0.000000 6 N 6.845582 5.186032 5.417393 4.156059 4.675044 7 N 6.500335 5.213631 3.444414 4.009339 4.629720 8 N 5.328363 5.309831 3.604387 2.867380 3.621660 9 N 2.596590 7.622285 4.730118 4.191229 4.234364 10 N 9.324036 14.568901 11.556552 11.686345 11.590017 11 C 7.252070 5.112715 4.642349 4.574869 5.107605 12 C 5.599339 5.281235 4.839112 3.007437 3.668624 13 C 4.274263 5.769716 2.961655 2.344135 3.189846 14 C 3.321330 4.900173 2.834011 1.408570 1.950363 15 C 4.514432 3.609832 2.357315 2.456753 2.515982 16 C 5.020499 2.342394 3.625226 2.776904 2.478920 17 C 6.307118 1.345864 4.084858 4.159584 3.809482 18 C 7.041364 2.369007 3.624443 5.046845 4.811723 19 C 6.697607 3.614260 2.370453 4.869139 4.826452 20 C 5.531255 4.065478 1.370786 3.753584 3.869740 21 C 2.805782 5.807528 2.856759 2.390047 2.684478 22 C 1.767741 6.646479 4.167525 2.856129 2.966667 23 C 1.683988 8.376002 6.582167 4.419485 4.344960 24 C 2.555877 8.516429 6.050462 4.884266 4.849064 25 C 3.983809 9.737160 7.053249 6.340095 6.280528 26 C 4.668362 10.809707 8.402221 7.281673 7.190286 27 C 6.043358 11.981041 9.415552 8.618333 8.518681 28 C 6.746380 12.185545 9.272136 9.107930 9.023977 29 C 6.300147 11.251486 8.073205 8.381743 8.325043 30 C 4.995474 9.999379 6.872877 7.002015 6.961463 31 C 8.168627 13.491814 10.515687 10.530734 10.439190 32 H 8.280832 5.357720 5.188611 5.586350 6.054402 33 H 5.064623 5.665704 5.460786 2.689263 3.346588 34 H 4.729846 2.552146 4.517649 2.432053 1.978576 35 H 8.026896 2.585165 4.534022 6.084207 5.785951 36 H 3.750373 6.099046 2.194060 3.367941 3.644331 37 H 2.415019 9.140160 7.645971 5.190219 5.070423 38 H 4.376578 10.844363 8.781127 7.122223 7.018973 39 H 6.727137 12.834598 10.437179 9.398578 9.283666 40 H 7.132706 11.606388 8.208254 9.012336 8.967558 41 H 4.948218 9.330506 5.936878 6.573620 6.564278 42 H 4.907465 6.217751 2.326928 3.292991 4.057101 43 H 3.945374 6.634839 3.887426 2.489839 3.438088 6 7 8 9 10 6 N 0.000000 7 N 2.258423 0.000000 8 N 2.184096 1.351369 0.000000 9 N 7.971763 6.878544 6.031616 0.000000 10 N 15.536280 14.286385 13.526510 7.583899 0.000000 11 C 1.357381 1.316948 2.077422 7.942196 15.442528 12 C 1.316910 2.205167 1.344667 6.800572 14.337888 13 C 3.584826 2.424053 1.438584 4.690863 12.119859 14 C 4.257694 3.345066 2.455008 3.765545 11.340672 15 C 4.251659 3.180221 2.853292 4.620844 12.012273 16 C 4.130709 3.708951 3.436132 5.554404 12.863243 17 C 4.741104 4.271057 4.387125 6.594617 13.650750 18 C 5.443783 4.456764 4.869158 6.833871 13.624387 19 C 5.496608 3.993281 4.448702 6.123452 12.861631 20 C 4.921234 3.307045 3.457959 5.023123 12.074103 21 C 5.697667 4.539598 3.750824 2.372580 9.904200 22 C 6.707091 5.797904 4.853621 1.337939 8.877989 23 C 8.484575 7.957450 6.841615 2.299023 7.750371 24 C 8.863061 7.982955 7.016501 1.337242 6.839875 25 C 10.281792 9.281088 8.376096 2.432302 5.372099 26 C 11.296489 10.454511 9.465453 3.707053 4.818453 27 C 12.608983 11.667581 10.728138 4.845480 3.498885 28 C 12.993571 11.835267 11.019370 5.045607 2.586899 29 C 12.128560 10.818073 10.105082 4.204504 3.501781 30 C 10.760821 9.502373 8.757052 2.823383 4.819846 31 C 14.395201 13.181815 12.399245 6.441953 1.158861 32 H 2.145897 2.092686 3.115777 8.861754 16.315572 33 H 2.145489 3.227006 2.126862 6.627816 14.083522 34 H 3.979325 4.112692 3.584270 5.761532 13.092543 35 H 6.246495 5.347656 5.871941 7.751958 14.285176 36 H 6.177108 4.663792 4.142719 2.547823 9.700906 37 H 9.222900 8.865609 7.694401 3.330992 7.685383 38 H 11.159667 10.524202 9.442965 4.061732 5.616088 39 H 13.417643 12.576639 11.586775 5.805316 3.478877 40 H 12.609928 11.152047 10.549368 4.841060 3.483296 41 H 10.146303 8.745854 8.108967 2.460230 5.636713 42 H 4.201368 2.488528 2.045995 4.768420 11.962484 43 H 4.001966 3.235117 2.078257 4.647765 11.919014 11 12 13 14 15 11 C 0.000000 12 C 2.085457 0.000000 13 C 3.455955 2.514519 0.000000 14 C 4.244462 3.200902 1.544523 0.000000 15 C 3.970613 3.590737 2.541543 1.559987 0.000000 16 C 4.070163 3.707906 3.553607 2.558599 1.394254 17 C 4.466779 4.655493 4.682007 3.822848 2.388258 18 C 4.830775 5.422236 5.065639 4.349046 2.789405 19 C 4.706451 5.310058 4.400112 3.843314 2.413328 20 C 4.258297 4.454651 3.135500 2.574599 1.390419 21 C 5.586683 4.609767 2.505080 1.470091 2.418071 22 C 6.776277 5.522869 3.585944 2.558345 3.596555 23 C 8.811117 7.227587 5.646776 4.717405 5.815338 24 C 8.980689 7.636286 5.698866 4.777181 5.732612 25 C 10.334409 9.061144 7.017589 6.142727 7.002992 26 C 11.458534 10.042219 8.130074 7.272738 8.208766 27 C 12.714522 11.361335 9.364446 8.528951 9.400481 28 C 12.955460 11.785764 9.625666 8.811099 9.550390 29 C 11.978627 10.968761 8.712131 7.910433 8.542045 30 C 10.640667 9.598611 7.373643 6.540624 7.215283 31 C 14.323911 13.192879 10.997150 10.203850 10.902126 32 H 1.077173 3.124848 4.439104 5.192764 4.711420 33 H 3.142028 1.075964 2.843199 3.315986 3.998992 34 H 4.272262 3.492642 3.787825 2.786798 2.173567 35 H 5.596421 6.364440 6.135939 5.429017 3.869070 36 H 5.832752 5.199531 2.906453 2.184869 2.662352 37 H 9.654236 7.959987 6.556407 5.661189 6.774208 38 H 11.448381 9.886433 8.166037 7.316066 8.345544 39 H 13.591354 12.152944 10.240330 9.413416 10.329649 40 H 12.351880 11.497492 9.165349 8.403502 8.912583 41 H 9.918325 9.040353 6.741405 5.930390 6.480346 42 H 3.737617 3.331763 1.083334 2.174089 2.846769 43 H 4.121311 2.788498 1.088183 2.148260 3.470755 16 17 18 19 20 16 C 0.000000 17 C 1.382953 0.000000 18 C 2.427706 1.393540 0.000000 19 C 2.789070 2.384302 1.378526 0.000000 20 C 2.392778 2.719738 2.368766 1.362935 0.000000 21 C 3.541122 4.672242 4.969516 4.255268 2.982228 22 C 4.476446 5.647064 6.064266 5.462777 4.270303 23 C 6.407625 7.600017 8.194875 7.756429 6.631068 24 C 6.518050 7.603412 7.967295 7.361590 6.275928 25 C 7.818714 8.814893 9.058603 8.392832 7.385584 26 C 8.935999 9.969321 10.306587 9.709487 8.693016 27 C 10.157237 11.127542 11.373941 10.733584 9.774071 28 C 10.392788 11.261086 11.337167 10.604679 9.727655 29 C 9.455851 10.259110 10.220644 9.418008 8.583746 30 C 8.134355 8.994920 9.024587 8.239687 7.336535 31 C 11.750230 12.570440 12.585234 11.833676 11.009459 32 H 4.713390 4.823317 5.016314 4.971209 4.786600 33 H 4.038778 5.139341 6.064588 6.009057 5.066307 34 H 1.079167 2.124759 3.391010 3.866638 3.389528 35 H 3.386963 2.133465 1.085213 2.169650 3.370374 36 H 3.943384 4.855631 4.843308 3.892803 2.680300 37 H 7.260959 8.458773 9.132066 8.764775 7.655440 38 H 8.978049 10.080349 10.555364 10.045447 8.985464 39 H 11.035801 12.030645 12.337255 11.738767 10.767731 40 H 9.870781 10.575769 10.397361 9.531855 8.789551 41 H 7.470249 8.261798 8.178194 7.320840 6.457325 42 H 4.063914 5.011548 5.099748 4.184101 2.938851 43 H 4.396268 5.621081 6.103259 5.460367 4.164885 21 22 23 24 25 21 C 0.000000 22 C 1.380243 0.000000 23 C 3.784918 2.419662 0.000000 24 C 3.522037 2.220132 1.397773 0.000000 25 C 4.796191 3.598191 2.547320 1.468014 0.000000 26 C 6.009990 4.719024 3.011759 2.500663 1.397180 27 C 7.204745 5.972962 4.392732 3.766412 2.413948 28 C 7.397316 6.315795 5.202598 4.253004 2.785202 29 C 6.455737 5.535195 4.956089 3.746827 2.414243 30 C 5.093285 4.154480 3.783792 2.471734 1.397912 31 C 8.775340 7.728103 6.605348 5.681021 4.213239 32 H 6.493725 7.732881 9.826777 9.945142 11.274958 33 H 4.644375 5.316231 6.715903 7.300772 8.750291 34 H 3.869922 4.582253 6.218190 6.558134 7.923107 35 H 5.999366 7.051939 9.129014 8.869022 9.898330 36 H 1.080607 2.085028 4.449090 3.860776 4.914881 37 H 4.827916 3.478637 1.077188 2.227636 2.930713 38 H 6.189858 4.830823 2.705000 2.735465 2.158636 39 H 8.136875 6.858996 5.045344 4.639767 3.394106 40 H 6.935440 6.175183 5.898102 4.612139 3.394894 41 H 4.463349 3.764825 4.054589 2.659225 2.141454 42 H 2.690057 3.884178 6.084894 5.897836 7.091164 43 H 2.825089 3.558360 5.285269 5.477174 6.798618 26 27 28 29 30 26 C 0.000000 27 C 1.382178 0.000000 28 C 2.403572 1.397482 0.000000 29 C 2.784723 2.422960 1.397967 0.000000 30 C 2.411892 2.784258 2.403187 1.381493 0.000000 31 C 3.708213 2.445210 1.428038 2.447190 3.708818 32 H 12.433117 13.669497 13.856508 12.833131 11.512299 33 H 9.618878 10.968663 11.510617 10.802808 9.430880 34 H 8.925593 10.202116 10.577869 9.754142 8.412896 35 H 11.142506 12.163530 12.072985 10.939647 9.798853 36 H 6.237378 7.306152 7.294162 6.205482 4.909891 37 H 2.875972 4.205817 5.250014 5.288291 4.301704 38 H 1.080391 2.124614 3.376374 3.865023 3.397708 39 H 2.141396 1.079917 2.150743 3.400414 3.864155 40 H 3.864774 3.400288 2.150999 1.080072 2.141397 41 H 3.386148 3.863899 3.386333 2.140524 1.079724 42 H 8.285866 9.434843 9.549034 8.537657 7.253581 43 H 7.797224 9.050985 9.417842 8.615306 7.290091 31 32 33 34 35 31 C 0.000000 32 H 15.208610 0.000000 33 H 12.930223 4.153463 0.000000 34 H 11.962145 4.996659 3.572646 0.000000 35 H 13.277222 5.616271 7.027044 4.251235 0.000000 36 H 8.609689 6.639580 5.408633 4.506833 5.820728 37 H 6.580256 10.687362 7.343691 6.962997 10.050137 38 H 4.567823 12.457480 9.357982 8.838670 11.420458 39 H 2.664603 14.567338 11.694815 11.012820 13.128210 40 H 2.667180 13.152139 11.419092 10.269113 11.057788 41 H 4.584709 10.742150 8.982544 7.862567 8.939026 42 H 10.871347 4.576817 3.827988 4.525101 6.133981 43 H 10.793517 5.146143 2.781237 4.434639 7.180234 36 37 38 39 40 36 H 0.000000 37 H 5.523439 0.000000 38 H 6.588500 2.205895 0.000000 39 H 8.303542 4.648122 2.447674 0.000000 40 H 6.528687 6.309417 4.945041 4.290620 0.000000 41 H 4.102833 4.781828 4.286635 4.943811 2.473796 42 H 2.672743 7.056313 8.449657 10.361859 8.878950 43 H 3.378785 6.108353 7.742771 9.865552 9.150006 41 42 43 41 H 0.000000 42 H 6.520948 0.000000 43 H 6.780579 1.779765 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355623 0.0584877 0.0557142 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7609459303 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7257354324 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= 0.000593 -0.000188 -0.000016 Rot= 1.000000 0.000001 -0.000011 -0.000032 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1093. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1691 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1093. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2964 850. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998490 A.U. after 8 cycles NFock= 8 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 -0.000006697 0.000004479 0.000024069 2 9 0.000003956 -0.000004891 -0.000015410 3 9 -0.000009932 -0.000001281 -0.000017541 4 8 0.000005486 -0.000020955 0.000001312 5 1 -0.000001755 0.000004819 -0.000018112 6 7 -0.000022549 0.000018879 -0.000009967 7 7 -0.000018216 -0.000026679 -0.000025108 8 7 0.000023024 -0.000022709 0.000015561 9 7 0.000001293 0.000015632 0.000005629 10 7 -0.000013087 0.000004866 -0.000006717 11 6 0.000019126 0.000040725 -0.000035190 12 6 -0.000006257 -0.000001944 0.000049023 13 6 -0.000015208 -0.000005191 0.000002392 14 6 -0.000047259 0.000043430 0.000001099 15 6 0.000022106 -0.000036022 0.000004808 16 6 0.000012776 0.000010812 -0.000003143 17 6 -0.000022266 0.000021319 0.000015836 18 6 -0.000003503 -0.000010326 0.000002381 19 6 -0.000004878 -0.000003110 -0.000000131 20 6 0.000026342 0.000020480 0.000012648 21 6 0.000011832 -0.000009751 -0.000002768 22 6 0.000004743 -0.000029826 0.000004237 23 6 0.000012528 -0.000002190 -0.000028965 24 6 -0.000012183 0.000010538 0.000017687 25 6 0.000006094 0.000009774 -0.000006187 26 6 0.000001781 0.000000591 -0.000016680 27 6 -0.000002406 0.000012130 0.000008589 28 6 -0.000008600 -0.000002708 -0.000018110 29 6 -0.000003401 0.000002750 0.000009694 30 6 0.000015105 -0.000016608 -0.000006980 31 6 0.000032765 -0.000008649 0.000024312 32 1 0.000001322 0.000001210 -0.000009271 33 1 0.000000460 -0.000006422 0.000009799 34 1 -0.000007019 -0.000005110 0.000004255 35 1 -0.000002764 0.000001722 -0.000003551 36 1 -0.000006092 0.000000907 0.000010441 37 1 0.000003331 -0.000008575 -0.000000192 38 1 -0.000002326 -0.000004849 -0.000000949 39 1 0.000001394 -0.000001953 0.000000665 40 1 0.000002765 0.000000080 0.000000929 41 1 0.000001693 0.000003111 -0.000000695 42 1 0.000004988 0.000006689 0.000002570 43 1 0.000001484 -0.000005193 -0.000002272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049023 RMS 0.000014839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042042 RMS 0.000009836 Search for a local minimum. Step number 10 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 DE= -6.69D-07 DEPred=-6.19D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 7.00D-03 DXMaxT set to 1.61D-01 ITU= 0 0 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00466 0.00641 0.01015 0.01210 0.01240 Eigenvalues --- 0.01300 0.01482 0.01627 0.01698 0.01810 Eigenvalues --- 0.01844 0.01876 0.01921 0.02078 0.02110 Eigenvalues --- 0.02124 0.02127 0.02148 0.02185 0.02191 Eigenvalues --- 0.02193 0.02225 0.02225 0.02252 0.02256 Eigenvalues --- 0.02259 0.02268 0.02288 0.02307 0.02350 Eigenvalues --- 0.02391 0.02498 0.02525 0.02561 0.02647 Eigenvalues --- 0.03652 0.05244 0.05543 0.06701 0.06924 Eigenvalues --- 0.08177 0.08361 0.09246 0.12086 0.12742 Eigenvalues --- 0.15832 0.15937 0.15993 0.15998 0.16000 Eigenvalues --- 0.16001 0.16006 0.16008 0.16041 0.16079 Eigenvalues --- 0.16211 0.17184 0.19258 0.22034 0.22062 Eigenvalues --- 0.22955 0.23013 0.23285 0.23584 0.23691 Eigenvalues --- 0.23756 0.24012 0.24847 0.24960 0.24988 Eigenvalues --- 0.25037 0.25147 0.25574 0.25842 0.26108 Eigenvalues --- 0.27763 0.28172 0.30587 0.33447 0.34840 Eigenvalues --- 0.34918 0.35411 0.35448 0.35623 0.35787 Eigenvalues --- 0.35868 0.35886 0.35947 0.35988 0.36072 Eigenvalues --- 0.36308 0.36394 0.36676 0.37253 0.38359 Eigenvalues --- 0.40397 0.41312 0.41922 0.42188 0.42928 Eigenvalues --- 0.43902 0.44433 0.44938 0.46092 0.46283 Eigenvalues --- 0.46829 0.47105 0.47288 0.47343 0.49016 Eigenvalues --- 0.49159 0.50646 0.52071 0.52476 0.52883 Eigenvalues --- 0.53911 0.54226 0.54544 0.56491 0.57033 Eigenvalues --- 0.60621 0.67342 1.28744 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-3.20425087D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.49578 -0.30302 -0.09463 -0.04674 -0.04652 RFO-DIIS coefs: -0.00669 0.00183 Iteration 1 RMS(Cart)= 0.00142555 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34055 -0.00001 0.00006 -0.00005 0.00001 3.34056 R2 3.18228 -0.00002 -0.00004 -0.00005 -0.00009 3.18218 R3 2.54331 0.00001 -0.00005 0.00004 -0.00001 2.54330 R4 2.59041 -0.00002 0.00003 -0.00002 0.00001 2.59042 R5 1.82323 0.00000 -0.00007 0.00004 -0.00003 1.82320 R6 2.66181 0.00002 0.00026 -0.00006 0.00020 2.66201 R7 2.56508 0.00001 0.00004 0.00000 0.00004 2.56512 R8 2.48860 0.00004 -0.00005 0.00009 0.00003 2.48863 R9 2.55372 0.00003 -0.00002 0.00006 0.00004 2.55376 R10 2.48867 -0.00001 -0.00002 0.00000 -0.00002 2.48865 R11 2.54105 -0.00003 0.00003 -0.00006 -0.00003 2.54102 R12 2.71853 -0.00000 -0.00000 -0.00000 -0.00001 2.71852 R13 2.52834 0.00000 0.00001 0.00002 0.00003 2.52836 R14 2.52702 -0.00001 0.00000 -0.00003 -0.00002 2.52700 R15 2.18993 -0.00000 0.00001 -0.00001 0.00000 2.18993 R16 2.03556 0.00001 -0.00003 0.00004 0.00001 2.03557 R17 2.03328 0.00001 -0.00003 0.00005 0.00002 2.03329 R18 2.91873 0.00000 0.00002 -0.00000 0.00002 2.91875 R19 2.04720 0.00001 -0.00002 0.00004 0.00001 2.04722 R20 2.05637 0.00000 -0.00004 0.00004 -0.00000 2.05637 R21 2.94795 -0.00002 -0.00020 -0.00007 -0.00027 2.94768 R22 2.77807 0.00000 0.00004 0.00001 0.00005 2.77812 R23 2.63476 0.00000 -0.00005 0.00003 -0.00002 2.63474 R24 2.62751 0.00002 0.00009 -0.00001 0.00008 2.62759 R25 2.61340 0.00001 0.00002 0.00001 0.00003 2.61343 R26 2.03933 0.00001 0.00000 0.00002 0.00002 2.03935 R27 2.63341 -0.00001 0.00007 -0.00008 -0.00002 2.63339 R28 2.60504 0.00000 -0.00001 0.00003 0.00001 2.60505 R29 2.05076 0.00000 -0.00002 0.00002 0.00001 2.05076 R30 2.57557 0.00001 -0.00009 0.00006 -0.00003 2.57555 R31 2.60828 0.00000 -0.00009 0.00004 -0.00005 2.60823 R32 2.04205 0.00000 -0.00002 0.00003 0.00000 2.04205 R33 2.64141 0.00002 0.00001 0.00004 0.00005 2.64146 R34 2.03559 0.00001 -0.00002 0.00003 0.00001 2.03560 R35 2.77414 -0.00002 0.00004 -0.00007 -0.00003 2.77411 R36 2.64029 -0.00001 0.00001 -0.00003 -0.00002 2.64027 R37 2.64167 -0.00001 0.00003 -0.00004 -0.00001 2.64166 R38 2.61194 0.00001 -0.00000 0.00003 0.00003 2.61197 R39 2.04164 0.00000 -0.00004 0.00003 -0.00000 2.04164 R40 2.64086 -0.00001 0.00002 -0.00003 -0.00001 2.64085 R41 2.04075 0.00000 -0.00002 0.00002 -0.00000 2.04074 R42 2.64177 -0.00000 0.00002 -0.00002 0.00000 2.64178 R43 2.69860 0.00001 -0.00005 0.00005 0.00000 2.69860 R44 2.61064 0.00001 -0.00003 0.00004 0.00001 2.61065 R45 2.04104 0.00000 -0.00002 0.00001 -0.00001 2.04103 R46 2.04038 0.00000 -0.00002 0.00002 0.00000 2.04039 A1 1.55300 -0.00000 -0.00003 0.00001 -0.00002 1.55298 A2 1.90400 -0.00001 -0.00005 -0.00007 -0.00011 1.90389 A3 1.78856 0.00003 -0.00009 0.00016 0.00007 1.78864 A4 1.78457 0.00003 -0.00008 0.00016 0.00008 1.78465 A5 1.91560 -0.00000 0.00003 -0.00004 -0.00002 1.91558 A6 2.10520 0.00002 -0.00006 0.00009 0.00002 2.10522 A7 2.25495 -0.00002 0.00003 -0.00008 -0.00005 2.25489 A8 1.95786 -0.00001 0.00001 -0.00001 -0.00000 1.95786 A9 2.01105 -0.00004 0.00010 -0.00021 -0.00010 2.01095 A10 2.15060 0.00002 -0.00005 0.00008 0.00003 2.15063 A11 2.12151 0.00002 -0.00005 0.00013 0.00007 2.12159 A12 1.92485 -0.00001 0.00004 -0.00007 -0.00003 1.92482 A13 2.21908 0.00001 0.00001 0.00006 0.00007 2.21915 A14 2.13924 0.00000 -0.00004 0.00001 -0.00003 2.13921 A15 1.93237 -0.00001 -0.00006 -0.00003 -0.00009 1.93228 A16 1.87814 0.00001 0.00003 0.00002 0.00005 1.87819 A17 1.91805 -0.00000 0.00000 -0.00005 -0.00005 1.91800 A18 1.92717 0.00001 0.00009 0.00001 0.00009 1.92726 A19 1.88702 0.00000 0.00002 0.00000 0.00002 1.88704 A20 1.92140 -0.00000 -0.00008 0.00005 -0.00003 1.92137 A21 1.83240 0.00000 -0.00008 -0.00005 -0.00014 1.83227 A22 1.94784 -0.00001 0.00009 -0.00013 -0.00003 1.94781 A23 1.95885 0.00001 -0.00052 0.00028 -0.00025 1.95861 A24 1.91814 -0.00000 0.00013 -0.00007 0.00006 1.91820 A25 1.96132 -0.00002 0.00010 -0.00013 -0.00003 1.96129 A26 1.84735 0.00002 0.00029 0.00009 0.00038 1.84773 A27 2.09278 -0.00001 0.00009 -0.00002 0.00008 2.09286 A28 2.11925 0.00002 -0.00001 0.00004 0.00002 2.11928 A29 2.06767 -0.00001 -0.00009 -0.00001 -0.00010 2.06757 A30 2.07033 0.00001 0.00008 0.00000 0.00008 2.07041 A31 2.13762 -0.00001 -0.00003 0.00002 -0.00001 2.13761 A32 2.07325 -0.00000 -0.00004 -0.00002 -0.00006 2.07318 A33 2.06414 -0.00000 -0.00003 0.00003 -0.00001 2.06414 A34 2.08928 0.00000 0.00008 -0.00002 0.00005 2.08934 A35 2.12830 -0.00000 -0.00005 0.00002 -0.00003 2.12827 A36 2.07098 -0.00000 -0.00001 0.00001 -0.00000 2.07098 A37 2.06402 -0.00000 -0.00003 -0.00000 -0.00003 2.06398 A38 2.14668 0.00000 0.00004 0.00001 0.00004 2.14672 A39 2.08651 0.00001 0.00001 0.00000 0.00001 2.08652 A40 2.04617 0.00002 -0.00002 0.00002 0.00001 2.04618 A41 2.09876 -0.00001 -0.00003 0.00000 -0.00003 2.09873 A42 2.13705 -0.00001 0.00005 -0.00002 0.00003 2.13708 A43 2.22792 0.00002 -0.00019 0.00018 -0.00001 2.22791 A44 2.04287 0.00000 0.00012 -0.00004 0.00008 2.04295 A45 2.01227 -0.00002 0.00007 -0.00014 -0.00007 2.01220 A46 1.96741 0.00001 0.00000 0.00001 0.00001 1.96742 A47 2.19258 0.00002 -0.00005 0.00012 0.00008 2.19266 A48 2.12191 -0.00003 0.00005 -0.00013 -0.00008 2.12183 A49 1.95005 0.00000 0.00006 -0.00001 0.00006 1.95011 A50 2.10147 -0.00001 -0.00003 -0.00003 -0.00005 2.10142 A51 2.23162 0.00000 -0.00003 0.00003 0.00000 2.23162 A52 1.99642 -0.00000 -0.00004 -0.00000 -0.00004 1.99638 A53 2.09726 -0.00001 0.00003 -0.00005 -0.00002 2.09724 A54 2.18945 0.00001 0.00001 0.00005 0.00006 2.18951 A55 2.12136 -0.00000 0.00002 -0.00001 0.00001 2.12137 A56 2.07985 0.00000 -0.00001 -0.00000 -0.00001 2.07984 A57 2.08197 0.00000 -0.00001 0.00001 0.00000 2.08197 A58 2.10443 -0.00000 0.00000 -0.00001 -0.00001 2.10442 A59 2.10624 0.00000 0.00004 -0.00001 0.00003 2.10626 A60 2.07251 0.00000 -0.00004 0.00002 -0.00002 2.07249 A61 2.08909 0.00000 -0.00001 0.00002 0.00001 2.08909 A62 2.10071 -0.00000 -0.00001 0.00000 -0.00001 2.10070 A63 2.09338 0.00000 0.00003 -0.00002 0.00001 2.09339 A64 2.09730 -0.00000 0.00002 -0.00002 0.00000 2.09731 A65 2.09184 -0.00000 -0.00002 0.00001 -0.00001 2.09183 A66 2.09404 0.00000 -0.00000 0.00001 0.00001 2.09405 A67 2.08878 -0.00000 -0.00002 0.00001 -0.00001 2.08877 A68 2.09288 0.00000 0.00002 -0.00002 0.00001 2.09288 A69 2.10153 0.00000 -0.00001 0.00001 0.00001 2.10153 A70 2.10480 -0.00000 0.00001 -0.00000 0.00001 2.10481 A71 2.07784 0.00000 0.00000 0.00000 0.00000 2.07784 A72 2.10055 -0.00000 -0.00002 0.00000 -0.00002 2.10054 A73 3.14091 0.00002 -0.00002 0.00017 0.00015 3.14106 A74 3.14178 -0.00003 0.00038 -0.00217 -0.00179 3.13999 D1 -0.00453 0.00000 0.00027 0.00004 0.00032 -0.00421 D2 3.08307 0.00000 0.00028 0.00007 0.00036 3.08343 D3 -0.00013 -0.00000 -0.00032 0.00002 -0.00030 -0.00043 D4 3.13323 0.00000 -0.00008 0.00011 0.00003 3.13326 D5 -2.85312 0.00001 0.00144 0.00029 0.00173 -2.85139 D6 -0.77593 -0.00000 0.00159 0.00011 0.00170 -0.77422 D7 1.29454 0.00002 0.00167 0.00033 0.00200 1.29653 D8 0.00382 -0.00001 0.00012 -0.00050 -0.00038 0.00344 D9 3.13791 -0.00000 0.00006 -0.00012 -0.00006 3.13785 D10 -0.01220 0.00001 -0.00007 0.00030 0.00023 -0.01197 D11 3.13201 0.00000 0.00001 0.00010 0.00011 3.13212 D12 -0.01325 -0.00000 0.00007 -0.00025 -0.00018 -0.01344 D13 -3.03560 0.00000 0.00012 0.00006 0.00018 -3.03542 D14 0.00583 0.00001 -0.00012 0.00047 0.00035 0.00619 D15 -3.12840 0.00000 -0.00005 0.00010 0.00004 -3.12835 D16 0.01687 -0.00000 0.00001 -0.00004 -0.00004 0.01683 D17 -3.12720 0.00000 -0.00007 0.00015 0.00007 -3.12713 D18 3.02597 -0.00001 -0.00006 -0.00037 -0.00044 3.02554 D19 -0.11810 -0.00000 -0.00014 -0.00018 -0.00032 -0.11842 D20 1.75147 -0.00000 -0.00012 -0.00022 -0.00034 1.75113 D21 -0.35611 -0.00001 -0.00021 -0.00022 -0.00043 -0.35654 D22 -2.44831 -0.00001 -0.00013 -0.00026 -0.00039 -2.44870 D23 -1.24515 0.00001 -0.00005 0.00015 0.00010 -1.24505 D24 2.93046 0.00000 -0.00014 0.00015 0.00001 2.93047 D25 0.83826 0.00000 -0.00006 0.00011 0.00005 0.83831 D26 0.00810 -0.00000 -0.00014 -0.00010 -0.00024 0.00786 D27 -3.08198 -0.00000 -0.00015 -0.00014 -0.00029 -3.08227 D28 -0.00835 0.00000 -0.00011 0.00012 0.00001 -0.00833 D29 -3.13914 -0.00000 0.00003 -0.00003 -0.00001 -3.13915 D30 1.21211 -0.00001 -0.00024 -0.00010 -0.00034 1.21177 D31 -0.88491 0.00001 -0.00037 0.00011 -0.00026 -0.88517 D32 -2.93715 -0.00001 -0.00087 0.00012 -0.00075 -2.93790 D33 -2.99287 -0.00001 -0.00018 -0.00009 -0.00028 -2.99314 D34 1.19330 0.00001 -0.00031 0.00012 -0.00019 1.19310 D35 -0.85894 -0.00001 -0.00082 0.00013 -0.00068 -0.85962 D36 -0.88988 -0.00000 -0.00022 -0.00003 -0.00025 -0.89013 D37 -2.98691 0.00001 -0.00035 0.00019 -0.00016 -2.98707 D38 1.24404 -0.00000 -0.00085 0.00020 -0.00066 1.24339 D39 -0.06771 0.00001 -0.00112 0.00071 -0.00042 -0.06813 D40 -3.11828 0.00001 -0.00103 0.00055 -0.00048 -3.11876 D41 1.95779 0.00000 -0.00109 0.00052 -0.00057 1.95722 D42 -1.09278 0.00000 -0.00100 0.00037 -0.00064 -1.09341 D43 -2.20354 -0.00000 -0.00073 0.00038 -0.00034 -2.20389 D44 1.02908 -0.00000 -0.00064 0.00023 -0.00041 1.02867 D45 0.09237 0.00000 0.00007 0.00012 0.00019 0.09256 D46 -3.03124 -0.00000 -0.00003 -0.00001 -0.00003 -3.03127 D47 -1.96821 0.00001 0.00046 0.00009 0.00055 -1.96766 D48 1.19136 0.00000 0.00037 -0.00004 0.00033 1.19169 D49 2.22116 0.00000 0.00006 0.00019 0.00026 2.22141 D50 -0.90246 -0.00000 -0.00003 0.00006 0.00003 -0.90242 D51 -3.08224 -0.00000 -0.00004 -0.00018 -0.00022 -3.08246 D52 -0.00920 -0.00000 -0.00003 -0.00008 -0.00012 -0.00932 D53 -0.02901 -0.00000 -0.00012 -0.00003 -0.00015 -0.02916 D54 3.04403 0.00000 -0.00012 0.00007 -0.00005 3.04399 D55 0.04813 0.00000 0.00024 -0.00002 0.00021 0.04834 D56 3.13710 0.00000 0.00016 0.00016 0.00033 3.13742 D57 -3.00371 0.00001 0.00032 -0.00018 0.00014 -3.00357 D58 0.08526 0.00000 0.00024 0.00001 0.00025 0.08551 D59 3.13791 -0.00001 0.00013 -0.00041 -0.00028 3.13763 D60 -0.06194 0.00000 -0.00002 0.00005 0.00003 -0.06191 D61 0.06231 -0.00001 0.00013 -0.00051 -0.00038 0.06192 D62 -3.13754 -0.00000 -0.00002 -0.00005 -0.00007 -3.13762 D63 -3.10164 0.00001 -0.00010 0.00042 0.00032 -3.10132 D64 0.09724 0.00000 -0.00004 0.00024 0.00021 0.09745 D65 0.09903 0.00000 0.00006 -0.00005 0.00001 0.09904 D66 -2.98527 -0.00000 0.00012 -0.00022 -0.00011 -2.98538 D67 -0.04299 -0.00000 0.00005 0.00003 0.00008 -0.04290 D68 3.03844 0.00000 -0.00001 0.00021 0.00020 3.03864 D69 3.03888 -0.00000 -0.00029 0.00018 -0.00011 3.03877 D70 -0.04855 -0.00000 -0.00021 -0.00001 -0.00022 -0.04877 D71 0.09284 -0.00001 -0.00039 -0.00018 -0.00058 0.09227 D72 -3.10721 -0.00001 -0.00038 -0.00015 -0.00053 -3.10774 D73 -3.06646 -0.00000 -0.00030 -0.00006 -0.00036 -3.06682 D74 0.01667 -0.00000 -0.00029 -0.00002 -0.00031 0.01636 D75 0.00483 0.00000 0.00032 -0.00008 0.00023 0.00506 D76 3.13496 0.00000 0.00018 0.00008 0.00025 3.13521 D77 -3.12778 -0.00000 0.00006 -0.00018 -0.00012 -3.12790 D78 0.00236 -0.00000 -0.00008 -0.00002 -0.00010 0.00225 D79 -3.06652 -0.00001 -0.00099 -0.00066 -0.00165 -3.06817 D80 0.07547 -0.00001 -0.00094 -0.00066 -0.00161 0.07386 D81 0.08714 -0.00001 -0.00084 -0.00083 -0.00167 0.08547 D82 -3.05405 -0.00001 -0.00080 -0.00083 -0.00163 -3.05568 D83 -3.13835 -0.00000 0.00002 -0.00001 0.00001 -3.13835 D84 0.00962 -0.00000 -0.00006 -0.00007 -0.00013 0.00949 D85 0.00284 -0.00000 -0.00002 -0.00001 -0.00003 0.00280 D86 -3.13238 -0.00000 -0.00010 -0.00007 -0.00017 -3.13254 D87 3.13860 0.00000 -0.00002 0.00001 -0.00001 3.13859 D88 -0.00157 -0.00000 -0.00001 -0.00000 -0.00001 -0.00158 D89 -0.00260 0.00000 0.00002 0.00001 0.00003 -0.00258 D90 3.14042 0.00000 0.00003 -0.00000 0.00003 3.14044 D91 -0.00102 -0.00000 0.00002 -0.00002 -0.00000 -0.00102 D92 -3.14058 -0.00000 -0.00002 0.00000 -0.00002 -3.14060 D93 3.13432 0.00000 0.00009 0.00003 0.00013 3.13445 D94 -0.00524 0.00000 0.00006 0.00006 0.00011 -0.00513 D95 -0.00106 0.00000 -0.00001 0.00005 0.00005 -0.00102 D96 3.14129 0.00000 -0.00004 0.00010 0.00007 3.14136 D97 3.13850 0.00000 0.00003 0.00003 0.00006 3.13857 D98 -0.00233 0.00000 0.00000 0.00008 0.00009 -0.00224 D99 0.00130 -0.00000 0.00000 -0.00006 -0.00005 0.00124 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14106 -0.00000 0.00003 -0.00011 -0.00008 -3.14113 D102 -0.00038 -0.00000 0.00003 -0.00006 -0.00002 -0.00040 D103 0.00055 0.00000 -0.00001 0.00003 0.00002 0.00057 D104 3.14070 0.00000 -0.00002 0.00004 0.00002 3.14072 D105 -3.14012 -0.00000 -0.00001 -0.00003 -0.00004 -3.14016 D106 0.00003 -0.00000 -0.00002 -0.00002 -0.00004 -0.00001 Item Value Threshold Converged? Maximum Force 0.000042 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.007870 0.000006 NO RMS Displacement 0.001426 0.000004 NO Predicted change in Energy=-1.595959D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.231021 5.336132 7.762297 2 9 0 -0.209958 7.362499 1.455071 3 9 0 3.032923 10.099699 4.841502 4 8 0 2.781958 5.893707 5.090900 5 1 0 1.836692 5.708782 5.035153 6 7 0 4.850915 6.237565 1.503891 7 7 0 4.810140 8.238770 2.549690 8 7 0 4.710831 7.230598 3.444107 9 7 0 1.916934 7.709485 8.767758 10 7 0 -0.157658 9.187007 15.911114 11 6 0 4.895837 7.590721 1.406445 12 6 0 4.724565 6.049676 2.801208 13 6 0 4.463990 7.506082 4.834320 14 6 0 2.974429 7.286410 5.178622 15 6 0 2.075391 8.055515 4.162099 16 6 0 1.282051 7.346924 3.260752 17 6 0 0.549750 8.053969 2.324578 18 6 0 0.527150 9.447185 2.305399 19 6 0 1.349768 10.133741 3.172748 20 6 0 2.122230 9.441178 4.056609 21 6 0 2.623029 7.813739 6.505154 22 6 0 2.249563 7.098435 7.624914 23 6 0 1.776955 5.496794 9.375883 24 6 0 1.657786 6.838623 9.748892 25 6 0 1.271364 7.321104 11.080397 26 6 0 1.078475 6.441834 12.148932 27 6 0 0.710978 6.917732 13.393489 28 6 0 0.532072 8.290465 13.584624 29 6 0 0.725017 9.178669 12.522465 30 6 0 1.092005 8.692653 11.282446 31 6 0 0.152120 8.785773 14.868994 32 1 0 5.000672 8.111793 0.469531 33 1 0 4.643289 5.108664 3.316581 34 1 0 1.266022 6.268411 3.226390 35 1 0 -0.178208 9.940540 1.644516 36 1 0 2.640582 8.887230 6.627728 37 1 0 1.608299 4.623974 9.984234 38 1 0 1.219113 5.378417 12.020065 39 1 0 0.563695 6.235110 14.217231 40 1 0 0.585975 10.238855 12.674854 41 1 0 1.243117 9.368795 10.454313 42 1 0 4.747107 8.535182 5.019859 43 1 0 5.057014 6.837566 5.455248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060144 0.000000 3 F 5.644967 5.429222 0.000000 4 O 2.784022 4.932359 4.220847 0.000000 5 H 2.780589 4.443033 4.555065 0.964797 0.000000 6 N 6.844273 5.184621 5.418563 4.155173 4.672790 7 N 6.499879 5.212238 3.445861 4.008814 4.628149 8 N 5.327778 5.309221 3.605527 2.867012 3.620501 9 N 2.596615 7.623612 4.730121 4.191014 4.235752 10 N 9.324068 14.570818 11.556345 11.686068 11.591462 11 C 7.251294 5.111124 4.643817 4.574227 5.105643 12 C 5.598152 5.280635 4.840159 3.006783 3.666951 13 C 4.274094 5.769379 2.962238 2.344102 3.189563 14 C 3.321388 4.900096 2.834019 1.408674 1.950369 15 C 4.514497 3.609861 2.357359 2.456689 2.515225 16 C 5.020730 2.342396 3.625203 2.776869 2.477828 17 C 6.307305 1.345856 4.084858 4.159570 3.808325 18 C 7.041425 2.369030 3.624430 5.046819 4.810625 19 C 6.697583 3.614269 2.370424 4.869123 4.825547 20 C 5.531307 4.065465 1.370792 3.753605 3.869090 21 C 2.805819 5.807992 2.856809 2.389957 2.685158 22 C 1.767748 6.647250 4.167567 2.855878 2.967905 23 C 1.683939 8.376631 6.582157 4.419123 4.346314 24 C 2.555903 8.517651 6.050462 4.884006 4.850555 25 C 3.983823 9.738733 7.053189 6.339828 6.282050 26 C 4.668352 10.810474 8.402283 7.281353 7.191530 27 C 6.043370 11.982144 9.415563 8.618037 8.520011 28 C 6.746407 12.187608 9.271988 9.107677 9.025552 29 C 6.300186 11.254326 8.072912 8.381535 8.326811 30 C 4.995502 10.002086 6.872604 7.001805 6.963240 31 C 8.168659 13.494078 10.515512 10.530489 10.440789 32 H 8.280078 5.355688 5.190177 5.585665 6.052284 33 H 5.063118 5.665598 5.461601 2.688690 3.345238 34 H 4.730203 2.552081 4.517664 2.432049 1.977491 35 H 8.026967 2.585187 4.534029 6.084161 5.784809 36 H 3.750372 6.099735 2.194222 3.367938 3.644869 37 H 2.414945 9.140689 7.645966 5.189837 5.071723 38 H 4.376567 10.844258 8.781353 7.121891 7.019939 39 H 6.727132 12.835196 10.437261 9.398252 9.284831 40 H 7.132748 11.609930 8.207821 9.012159 8.969442 41 H 4.948260 9.333970 5.936435 6.573466 6.566226 42 H 4.907706 6.217346 2.327649 3.293060 4.057005 43 H 3.944999 6.634604 3.887819 2.489880 3.438184 6 7 8 9 10 6 N 0.000000 7 N 2.258358 0.000000 8 N 2.184074 1.351390 0.000000 9 N 7.971108 6.878602 6.031290 0.000000 10 N 15.535542 14.286560 13.526122 7.583833 0.000000 11 C 1.357404 1.316936 2.077495 7.942097 15.442518 12 C 1.316927 2.205157 1.344651 6.799815 14.336965 13 C 3.584774 2.424085 1.438581 4.690501 12.119426 14 C 4.257338 3.344862 2.454944 3.765527 11.340574 15 C 4.251417 3.179984 2.853339 4.621357 12.012748 16 C 4.129652 3.707884 3.435649 5.555326 12.864304 17 C 4.740556 4.270333 4.387013 6.595638 13.652038 18 C 5.444173 4.456898 4.869610 6.834705 13.625422 19 C 5.497572 3.994156 4.449564 6.123956 12.862138 20 C 4.921913 3.307786 3.458711 5.023528 12.074426 21 C 5.697406 4.539802 3.750864 2.372513 9.904048 22 C 6.706344 5.797828 4.853293 1.337953 8.877948 23 C 8.483292 7.957107 6.841029 2.299002 7.750460 24 C 8.862132 7.982873 7.016056 1.337229 6.839862 25 C 10.280890 9.281056 8.375622 2.432261 5.372106 26 C 11.295571 10.454652 9.465206 3.707058 4.818507 27 C 12.608103 11.667744 10.727857 4.845471 3.498938 28 C 12.992726 11.835299 11.018867 5.045550 2.586903 29 C 12.127741 10.817942 10.104369 4.204401 3.501732 30 C 10.759972 9.502187 8.756315 2.823257 4.819814 31 C 14.394374 13.181866 12.398728 6.441897 1.158864 32 H 2.145941 2.092723 3.115865 8.861821 16.315849 33 H 2.145547 3.226999 2.126836 6.626659 14.082053 34 H 3.977362 4.111083 3.583283 5.762564 13.093788 35 H 6.246910 5.347801 5.872395 7.752923 14.286499 36 H 6.177378 4.664534 4.143163 2.547643 9.700581 37 H 9.221413 8.865155 7.693728 3.330982 7.685556 38 H 11.158765 10.524500 9.442973 4.061814 5.616147 39 H 13.416753 12.576902 11.586627 5.805324 3.478977 40 H 12.609142 11.151810 10.548495 4.840926 3.483209 41 H 10.145485 8.745494 8.108015 2.460042 5.636656 42 H 4.201411 2.488688 2.046032 4.768481 11.962484 43 H 4.001962 3.235211 2.078221 4.646835 11.917961 11 12 13 14 15 11 C 0.000000 12 C 2.085550 0.000000 13 C 3.456007 2.514471 0.000000 14 C 4.244259 3.200716 1.544535 0.000000 15 C 3.970463 3.590758 2.541488 1.559843 0.000000 16 C 4.069071 3.707416 3.553334 2.558521 1.394244 17 C 4.466098 4.655475 4.681908 3.822797 2.388319 18 C 4.831149 5.422839 5.065771 4.348969 2.789468 19 C 4.707587 5.311015 4.400431 3.843220 2.413373 20 C 4.259162 4.455386 3.135805 2.574525 1.390461 21 C 5.586790 4.609511 2.505090 1.470118 2.418319 22 C 6.776021 5.522107 3.585703 2.558341 3.596862 23 C 8.810443 7.226371 5.646520 4.717380 5.815467 24 C 8.980370 7.635306 5.698535 4.777179 5.733016 25 C 10.334159 9.060138 7.017160 6.142685 7.003474 26 C 11.458325 10.041300 8.130060 7.272769 8.208977 27 C 12.714370 11.360406 9.364327 8.528962 9.400784 28 C 12.955313 11.784745 9.625126 8.811022 9.550969 29 C 11.978448 10.967672 8.711201 7.910280 8.542874 30 C 10.640432 9.597511 7.372690 6.540467 7.216116 31 C 14.323799 13.191851 10.996567 10.203765 10.902744 32 H 1.077179 3.124945 4.439178 5.192538 4.711210 33 H 3.142134 1.075973 2.843113 3.315850 3.999116 34 H 4.270393 3.491439 3.787382 2.786788 2.173562 35 H 5.596808 6.365057 6.136077 5.428944 3.869142 36 H 5.833430 5.199707 2.906664 2.184946 2.662802 37 H 9.653391 7.958618 6.556151 5.661165 6.774282 38 H 11.448211 9.885652 8.166463 7.316210 8.345519 39 H 13.591224 12.152070 10.240443 9.413465 10.329800 40 H 12.351703 11.496349 9.164116 8.403282 8.913604 41 H 9.918055 9.039195 6.740032 5.930150 6.481460 42 H 3.737765 3.331765 1.083341 2.174172 2.846734 43 H 4.121411 2.788409 1.088183 2.148289 3.470693 16 17 18 19 20 16 C 0.000000 17 C 1.382968 0.000000 18 C 2.427689 1.393531 0.000000 19 C 2.789029 2.384297 1.378533 0.000000 20 C 2.392737 2.719737 2.368766 1.362920 0.000000 21 C 3.541508 4.672623 4.969788 4.255411 2.982402 22 C 4.477023 5.647651 6.064699 5.463011 4.270533 23 C 6.408022 7.600400 8.195081 7.756458 6.631143 24 C 6.518858 7.604291 7.967969 7.361952 6.276231 25 C 7.819695 8.816018 9.059507 8.393329 7.385951 26 C 8.936463 9.969777 10.306854 9.709564 8.693168 27 C 10.157889 11.128245 11.374431 10.733793 9.774290 28 C 10.393992 11.262543 11.338384 10.605350 9.728094 29 C 9.457532 10.261216 10.222509 9.419112 8.584394 30 C 8.136011 8.996964 9.026392 8.240775 7.337191 31 C 11.751524 12.572033 12.586581 11.834421 11.009929 32 H 4.712120 4.822370 5.016580 4.972399 4.787466 33 H 4.038668 5.139645 6.065299 6.009938 5.066957 34 H 1.079179 2.124742 3.390982 3.866609 3.389514 35 H 3.386949 2.133438 1.085217 2.169685 3.370396 36 H 3.943942 4.856233 4.843828 3.893183 2.680708 37 H 7.261274 8.459062 9.132183 8.764742 7.655476 38 H 8.978004 10.080134 10.555019 10.045158 8.985448 39 H 11.036149 12.030945 12.337362 11.738732 10.767828 40 H 9.872847 10.578433 10.399798 9.533333 8.790365 41 H 7.472402 8.264509 8.180681 7.322410 6.458226 42 H 4.063622 5.011378 5.099811 4.184390 2.939159 43 H 4.396089 5.621046 6.103387 5.460608 4.165086 21 22 23 24 25 21 C 0.000000 22 C 1.380217 0.000000 23 C 3.784860 2.419609 0.000000 24 C 3.521986 2.220132 1.397799 0.000000 25 C 4.796096 3.598169 2.547370 1.467997 0.000000 26 C 6.009992 4.719037 3.011773 2.500646 1.397172 27 C 7.204716 5.972970 4.392782 3.766403 2.413947 28 C 7.397180 6.315763 5.202676 4.252989 2.785206 29 C 6.455503 5.535126 4.956183 3.746809 2.414250 30 C 5.093039 4.154397 3.783868 2.471705 1.397906 31 C 8.775196 7.728070 6.605432 5.681009 4.213245 32 H 6.493902 7.732722 9.826174 9.944968 11.274901 33 H 4.643907 5.315151 6.714287 7.299357 8.748805 34 H 3.870374 4.582936 6.218739 6.559090 7.924242 35 H 5.999667 7.052432 9.129271 8.869818 9.899422 36 H 1.080609 2.084961 4.448963 3.860615 4.914648 37 H 4.827865 3.478587 1.077195 2.227668 2.930803 38 H 6.189994 4.830906 2.704977 2.735482 2.158643 39 H 8.136895 6.859018 5.045370 4.639753 3.394099 40 H 6.935127 6.175084 5.898202 4.612116 3.394897 41 H 4.462982 3.764700 4.054675 2.659199 2.141452 42 H 2.690407 3.884363 6.085109 5.897964 7.091184 43 H 2.824801 3.557707 5.284680 5.476325 6.797592 26 27 28 29 30 26 C 0.000000 27 C 1.382193 0.000000 28 C 2.403582 1.397475 0.000000 29 C 2.784730 2.422956 1.397969 0.000000 30 C 2.411880 2.784247 2.403186 1.381499 0.000000 31 C 3.708223 2.445202 1.428040 2.447197 3.708824 32 H 12.433053 13.669527 13.856622 12.833264 11.512350 33 H 9.617466 10.967218 11.509069 10.801207 9.429294 34 H 8.926198 10.202921 10.579244 9.755988 8.414706 35 H 11.142843 12.164144 12.074495 10.941939 9.801039 36 H 6.237294 7.306013 7.293857 6.205018 4.909415 37 H 2.875977 4.205892 5.250165 5.288483 4.301867 38 H 1.080390 2.124614 3.376373 3.865029 3.397705 39 H 2.141400 1.079914 2.150739 3.400411 3.864142 40 H 3.864779 3.400282 2.151002 1.080069 2.141403 41 H 3.386139 3.863890 3.386330 2.140521 1.079726 42 H 8.286413 9.435262 9.548906 8.537001 7.252900 43 H 7.796844 9.050422 9.416622 8.613508 7.288270 31 32 33 34 35 31 C 0.000000 32 H 15.208788 0.000000 33 H 12.928648 4.153577 0.000000 34 H 11.963616 4.994591 3.571985 0.000000 35 H 13.278909 5.616556 7.027778 4.251195 0.000000 36 H 8.609367 6.640385 5.408520 4.507408 5.821292 37 H 6.580418 10.686564 7.341912 6.963461 10.050293 38 H 4.567816 12.457383 9.356729 8.838723 11.420048 39 H 2.664596 14.567359 11.693422 11.013308 13.128358 40 H 2.667194 13.152333 11.417439 10.271337 11.060801 41 H 4.584713 10.742213 8.980929 7.864844 8.942012 42 H 10.871162 4.577012 3.827918 4.524680 6.134060 43 H 10.792224 5.146281 2.781037 4.434339 7.180368 36 37 38 39 40 36 H 0.000000 37 H 5.523323 0.000000 38 H 6.588600 2.205733 0.000000 39 H 8.303478 4.648141 2.447658 0.000000 40 H 6.528096 6.309633 4.945045 4.290617 0.000000 41 H 4.102141 4.782014 4.286639 4.943799 2.473792 42 H 2.673318 7.056535 8.450728 10.362573 8.877865 43 H 3.378606 6.107810 7.743089 9.865354 9.147769 41 42 43 41 H 0.000000 42 H 6.519673 0.000000 43 H 6.778169 1.779749 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355961 0.0584849 0.0557128 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7594613159 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7242502916 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= 0.001503 -0.000812 0.000386 Rot= 1.000000 0.000013 -0.000003 -0.000057 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2961 850. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2854. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3455 225. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998497 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000028769 0.000015039 -0.000005516 2 9 -0.000010036 -0.000005120 -0.000008832 3 9 -0.000004381 -0.000011263 -0.000010565 4 8 0.000013380 0.000016850 -0.000003743 5 1 -0.000013778 -0.000004133 0.000004633 6 7 0.000028363 0.000001631 -0.000012761 7 7 0.000019183 0.000003009 0.000002684 8 7 0.000012214 0.000007595 -0.000004358 9 7 -0.000015336 0.000007895 0.000005932 10 7 0.000051457 0.000003260 0.000006229 11 6 -0.000039613 -0.000006446 0.000002096 12 6 -0.000023589 0.000001764 0.000009420 13 6 -0.000002145 0.000008378 -0.000000567 14 6 -0.000039609 -0.000038757 0.000022336 15 6 0.000005417 0.000028062 -0.000008817 16 6 0.000000763 -0.000009316 -0.000004304 17 6 0.000009535 0.000025762 0.000016048 18 6 -0.000008820 -0.000017782 -0.000004256 19 6 -0.000009156 0.000005902 -0.000010647 20 6 0.000025433 -0.000011300 0.000026232 21 6 0.000022370 0.000002794 -0.000014750 22 6 0.000025699 -0.000029130 0.000002686 23 6 0.000030303 -0.000009070 0.000003982 24 6 -0.000016722 0.000010648 -0.000000883 25 6 0.000004699 0.000004632 -0.000003555 26 6 -0.000008306 0.000001799 -0.000000063 27 6 0.000008090 0.000004629 -0.000002348 28 6 0.000045104 0.000000201 0.000000102 29 6 0.000006699 -0.000002942 0.000006587 30 6 0.000004295 -0.000003133 -0.000001377 31 6 -0.000091656 -0.000006745 -0.000008215 32 1 -0.000000070 -0.000000649 -0.000002702 33 1 0.000001511 -0.000002274 -0.000003175 34 1 -0.000005493 0.000000290 -0.000004940 35 1 -0.000000646 0.000005471 -0.000000907 36 1 -0.000002676 0.000004080 0.000003712 37 1 0.000004413 -0.000004205 -0.000000703 38 1 -0.000002512 -0.000003527 -0.000000891 39 1 0.000002925 -0.000002450 0.000002822 40 1 0.000003929 0.000002215 0.000001621 41 1 0.000000467 0.000001379 0.000000515 42 1 -0.000002827 0.000010180 0.000002344 43 1 -0.000000109 -0.000005223 -0.000001106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091656 RMS 0.000015710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084684 RMS 0.000008544 Search for a local minimum. Step number 11 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 DE= -6.87D-08 DEPred=-1.60D-07 R= 4.31D-01 Trust test= 4.31D-01 RLast= 5.63D-03 DXMaxT set to 1.61D-01 ITU= 0 0 0 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00296 0.00542 0.00991 0.01210 0.01241 Eigenvalues --- 0.01351 0.01485 0.01628 0.01694 0.01828 Eigenvalues --- 0.01846 0.01885 0.02075 0.02107 0.02122 Eigenvalues --- 0.02125 0.02137 0.02182 0.02189 0.02193 Eigenvalues --- 0.02221 0.02225 0.02238 0.02255 0.02258 Eigenvalues --- 0.02259 0.02275 0.02293 0.02350 0.02385 Eigenvalues --- 0.02439 0.02511 0.02549 0.02561 0.03651 Eigenvalues --- 0.04558 0.05318 0.05567 0.06612 0.07352 Eigenvalues --- 0.08193 0.08309 0.09272 0.12097 0.12744 Eigenvalues --- 0.15805 0.15892 0.15993 0.16000 0.16001 Eigenvalues --- 0.16003 0.16007 0.16017 0.16071 0.16088 Eigenvalues --- 0.16234 0.17280 0.19201 0.22032 0.22263 Eigenvalues --- 0.22879 0.22995 0.23363 0.23598 0.23742 Eigenvalues --- 0.23759 0.24002 0.24794 0.24961 0.24997 Eigenvalues --- 0.25068 0.25168 0.25613 0.25851 0.26292 Eigenvalues --- 0.27692 0.28149 0.29876 0.33456 0.34782 Eigenvalues --- 0.34900 0.35372 0.35452 0.35640 0.35795 Eigenvalues --- 0.35873 0.35894 0.35947 0.35996 0.36079 Eigenvalues --- 0.36308 0.36395 0.36697 0.37024 0.38334 Eigenvalues --- 0.40390 0.41322 0.42151 0.42250 0.42934 Eigenvalues --- 0.43833 0.44711 0.44972 0.46103 0.46315 Eigenvalues --- 0.46894 0.47121 0.47301 0.47343 0.49031 Eigenvalues --- 0.49138 0.50500 0.52139 0.52490 0.53018 Eigenvalues --- 0.54170 0.54385 0.54577 0.56634 0.57042 Eigenvalues --- 0.60608 0.67042 1.28794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.87860962D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.67725 0.91672 -0.43073 -0.21651 0.02337 RFO-DIIS coefs: 0.01898 0.00386 0.00707 Iteration 1 RMS(Cart)= 0.00053248 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34056 -0.00001 -0.00003 -0.00000 -0.00003 3.34053 R2 3.18218 -0.00000 -0.00007 0.00004 -0.00003 3.18215 R3 2.54330 0.00001 0.00001 0.00000 0.00002 2.54332 R4 2.59042 -0.00001 0.00003 -0.00005 -0.00002 2.59040 R5 1.82320 0.00001 -0.00007 0.00007 -0.00000 1.82320 R6 2.66201 -0.00001 0.00008 -0.00006 0.00002 2.66203 R7 2.56512 -0.00000 0.00001 -0.00000 0.00001 2.56513 R8 2.48863 0.00001 0.00003 -0.00001 0.00001 2.48864 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 0.00000 -0.00000 -0.00000 -0.00000 2.48864 R11 2.54102 0.00000 -0.00002 0.00001 -0.00001 2.54101 R12 2.71852 0.00000 0.00005 -0.00005 -0.00000 2.71852 R13 2.52836 0.00001 0.00002 -0.00001 0.00001 2.52838 R14 2.52700 -0.00001 0.00002 -0.00002 -0.00001 2.52699 R15 2.18993 -0.00001 0.00001 -0.00001 -0.00000 2.18993 R16 2.03557 0.00000 -0.00001 0.00001 0.00000 2.03558 R17 2.03329 0.00000 -0.00003 0.00003 0.00001 2.03330 R18 2.91875 0.00001 0.00004 -0.00002 0.00002 2.91877 R19 2.04722 0.00001 -0.00002 0.00004 0.00001 2.04723 R20 2.05637 0.00000 -0.00002 0.00002 0.00000 2.05637 R21 2.94768 0.00000 -0.00010 0.00008 -0.00002 2.94765 R22 2.77812 -0.00001 -0.00002 0.00001 -0.00001 2.77811 R23 2.63474 0.00001 -0.00004 0.00005 0.00001 2.63475 R24 2.62759 -0.00002 0.00002 -0.00001 0.00000 2.62760 R25 2.61343 0.00000 0.00000 0.00001 0.00001 2.61344 R26 2.03935 0.00000 -0.00001 0.00001 0.00000 2.03936 R27 2.63339 -0.00001 0.00003 -0.00005 -0.00002 2.63337 R28 2.60505 0.00000 0.00004 -0.00003 0.00001 2.60506 R29 2.05076 0.00000 -0.00001 0.00002 0.00001 2.05077 R30 2.57555 0.00002 -0.00003 0.00004 0.00001 2.57556 R31 2.60823 0.00000 -0.00004 0.00004 -0.00000 2.60823 R32 2.04205 0.00000 -0.00001 0.00002 0.00001 2.04206 R33 2.64146 0.00001 0.00002 0.00001 0.00002 2.64148 R34 2.03560 0.00000 -0.00001 0.00002 0.00001 2.03561 R35 2.77411 -0.00000 0.00002 -0.00004 -0.00002 2.77410 R36 2.64027 0.00000 0.00001 -0.00002 -0.00000 2.64027 R37 2.64166 -0.00000 0.00000 -0.00001 -0.00000 2.64166 R38 2.61197 -0.00000 0.00002 -0.00001 0.00000 2.61197 R39 2.04164 0.00000 -0.00003 0.00003 0.00000 2.04164 R40 2.64085 -0.00000 0.00000 -0.00001 -0.00001 2.64084 R41 2.04074 0.00000 -0.00002 0.00002 0.00000 2.04074 R42 2.64178 -0.00000 0.00001 -0.00001 -0.00000 2.64178 R43 2.69860 0.00001 -0.00003 0.00004 0.00001 2.69862 R44 2.61065 0.00000 -0.00000 0.00001 0.00001 2.61066 R45 2.04103 0.00000 -0.00002 0.00002 0.00000 2.04103 R46 2.04039 0.00000 -0.00001 0.00001 0.00000 2.04039 A1 1.55298 0.00000 0.00001 -0.00001 -0.00000 1.55298 A2 1.90389 0.00000 0.00003 -0.00003 -0.00000 1.90388 A3 1.78864 -0.00000 -0.00001 0.00000 -0.00001 1.78863 A4 1.78465 -0.00000 0.00006 -0.00007 -0.00002 1.78464 A5 1.91558 0.00000 -0.00005 0.00007 0.00002 1.91560 A6 2.10522 -0.00000 0.00002 -0.00002 -0.00000 2.10522 A7 2.25489 -0.00000 0.00003 -0.00007 -0.00004 2.25486 A8 1.95786 -0.00000 0.00002 -0.00003 -0.00001 1.95785 A9 2.01095 0.00000 -0.00003 0.00005 0.00001 2.01096 A10 2.15063 -0.00000 0.00001 -0.00002 -0.00002 2.15062 A11 2.12159 -0.00000 0.00002 -0.00002 0.00000 2.12159 A12 1.92482 -0.00000 0.00004 -0.00005 -0.00001 1.92481 A13 2.21915 -0.00000 0.00001 -0.00001 0.00001 2.21916 A14 2.13921 0.00000 -0.00005 0.00005 0.00000 2.13921 A15 1.93228 0.00001 0.00003 -0.00003 -0.00000 1.93228 A16 1.87819 -0.00000 -0.00007 0.00008 0.00001 1.87820 A17 1.91800 -0.00000 0.00008 -0.00010 -0.00002 1.91798 A18 1.92726 -0.00001 0.00001 -0.00001 0.00000 1.92726 A19 1.88704 -0.00000 0.00003 -0.00002 0.00001 1.88705 A20 1.92137 0.00000 -0.00007 0.00008 0.00000 1.92137 A21 1.83227 0.00002 0.00002 -0.00002 0.00000 1.83227 A22 1.94781 0.00000 0.00007 -0.00003 0.00004 1.94785 A23 1.95861 0.00000 -0.00028 0.00030 0.00002 1.95863 A24 1.91820 -0.00002 0.00002 -0.00007 -0.00005 1.91815 A25 1.96129 -0.00002 0.00005 -0.00015 -0.00010 1.96119 A26 1.84773 0.00002 0.00013 -0.00004 0.00009 1.84782 A27 2.09286 0.00001 0.00002 0.00001 0.00003 2.09289 A28 2.11928 -0.00001 0.00002 -0.00004 -0.00002 2.11926 A29 2.06757 0.00000 -0.00004 0.00002 -0.00002 2.06756 A30 2.07041 -0.00000 0.00002 -0.00001 0.00001 2.07042 A31 2.13761 0.00001 -0.00005 0.00007 0.00002 2.13763 A32 2.07318 -0.00000 0.00003 -0.00006 -0.00003 2.07315 A33 2.06414 -0.00000 -0.00003 0.00003 -0.00001 2.06413 A34 2.08934 -0.00000 0.00006 -0.00005 0.00001 2.08935 A35 2.12827 0.00001 -0.00004 0.00004 0.00000 2.12827 A36 2.07098 -0.00000 0.00004 -0.00005 -0.00001 2.07097 A37 2.06398 0.00000 -0.00005 0.00006 0.00001 2.06399 A38 2.14672 -0.00000 0.00000 0.00000 0.00001 2.14673 A39 2.08652 0.00000 -0.00009 0.00010 0.00001 2.08653 A40 2.04618 -0.00000 -0.00004 0.00004 0.00000 2.04618 A41 2.09873 0.00001 -0.00003 0.00003 -0.00000 2.09873 A42 2.13708 -0.00000 0.00008 -0.00008 -0.00000 2.13708 A43 2.22791 0.00001 -0.00012 0.00015 0.00004 2.22795 A44 2.04295 0.00000 0.00005 -0.00004 0.00001 2.04296 A45 2.01220 -0.00001 0.00007 -0.00011 -0.00005 2.01216 A46 1.96742 0.00000 -0.00002 0.00003 0.00001 1.96743 A47 2.19266 0.00001 -0.00005 0.00009 0.00004 2.19270 A48 2.12183 -0.00001 0.00007 -0.00012 -0.00005 2.12178 A49 1.95011 -0.00000 0.00003 -0.00002 0.00001 1.95012 A50 2.10142 -0.00000 -0.00003 0.00000 -0.00003 2.10139 A51 2.23162 0.00000 -0.00000 0.00002 0.00002 2.23164 A52 1.99638 -0.00000 -0.00005 0.00004 -0.00001 1.99637 A53 2.09724 -0.00000 0.00004 -0.00006 -0.00001 2.09722 A54 2.18951 0.00001 0.00001 0.00002 0.00003 2.18954 A55 2.12137 -0.00000 0.00001 -0.00002 -0.00001 2.12137 A56 2.07984 0.00000 -0.00001 0.00002 0.00000 2.07984 A57 2.08197 -0.00000 0.00000 0.00000 0.00000 2.08197 A58 2.10442 0.00000 -0.00000 -0.00000 -0.00000 2.10442 A59 2.10626 0.00000 0.00003 -0.00002 0.00001 2.10627 A60 2.07249 -0.00000 -0.00002 0.00002 -0.00000 2.07248 A61 2.08909 0.00000 -0.00002 0.00002 0.00000 2.08909 A62 2.10070 -0.00000 -0.00000 -0.00000 -0.00001 2.10070 A63 2.09339 -0.00000 0.00002 -0.00002 0.00001 2.09340 A64 2.09731 0.00000 0.00003 -0.00002 0.00001 2.09731 A65 2.09183 0.00000 -0.00002 0.00002 -0.00000 2.09183 A66 2.09405 -0.00000 -0.00001 0.00001 -0.00000 2.09405 A67 2.08877 -0.00000 -0.00002 0.00001 -0.00001 2.08877 A68 2.09288 -0.00000 0.00003 -0.00002 0.00001 2.09289 A69 2.10153 0.00000 -0.00001 0.00001 0.00000 2.10153 A70 2.10481 -0.00000 0.00001 -0.00001 0.00000 2.10481 A71 2.07784 0.00000 0.00001 -0.00000 0.00001 2.07785 A72 2.10054 -0.00000 -0.00002 0.00001 -0.00001 2.10053 A73 3.14106 0.00000 0.00000 0.00004 0.00005 3.14111 A74 3.13999 0.00008 0.00101 0.00036 0.00137 3.14136 D1 -0.00421 -0.00001 -0.00006 -0.00016 -0.00022 -0.00443 D2 3.08343 -0.00001 -0.00000 -0.00008 -0.00008 3.08335 D3 -0.00043 0.00001 0.00004 0.00020 0.00024 -0.00019 D4 3.13326 0.00001 0.00003 0.00010 0.00013 3.13340 D5 -2.85139 -0.00000 0.00053 -0.00031 0.00022 -2.85117 D6 -0.77422 -0.00001 0.00061 -0.00042 0.00019 -0.77403 D7 1.29653 0.00001 0.00063 -0.00029 0.00034 1.29687 D8 0.00344 0.00002 0.00029 -0.00015 0.00013 0.00358 D9 3.13785 -0.00000 0.00005 -0.00007 -0.00002 3.13783 D10 -0.01197 -0.00001 -0.00020 0.00010 -0.00010 -0.01207 D11 3.13212 -0.00000 0.00001 -0.00002 -0.00001 3.13211 D12 -0.01344 0.00001 0.00011 -0.00007 0.00004 -0.01340 D13 -3.03542 0.00001 0.00009 0.00009 0.00018 -3.03524 D14 0.00619 -0.00002 -0.00025 0.00014 -0.00011 0.00608 D15 -3.12835 0.00000 -0.00001 0.00006 0.00004 -3.12831 D16 0.01683 0.00000 0.00006 -0.00002 0.00004 0.01687 D17 -3.12713 -0.00000 -0.00013 0.00009 -0.00004 -3.12717 D18 3.02554 0.00000 0.00008 -0.00019 -0.00012 3.02542 D19 -0.11842 -0.00001 -0.00011 -0.00008 -0.00020 -0.11862 D20 1.75113 -0.00001 -0.00015 -0.00000 -0.00015 1.75098 D21 -0.35654 0.00000 -0.00013 -0.00003 -0.00016 -0.35670 D22 -2.44870 -0.00000 -0.00004 -0.00011 -0.00016 -2.44886 D23 -1.24505 -0.00000 -0.00016 0.00018 0.00002 -1.24503 D24 2.93047 0.00000 -0.00015 0.00016 0.00001 2.93048 D25 0.83831 0.00000 -0.00006 0.00007 0.00002 0.83832 D26 0.00786 0.00001 0.00007 0.00007 0.00014 0.00800 D27 -3.08227 0.00000 0.00002 -0.00001 0.00001 -3.08226 D28 -0.00833 0.00000 -0.00005 0.00009 0.00004 -0.00829 D29 -3.13915 -0.00000 -0.00003 -0.00003 -0.00007 -3.13921 D30 1.21177 0.00000 0.00035 -0.00015 0.00021 1.21198 D31 -0.88517 0.00000 0.00025 -0.00006 0.00019 -0.88498 D32 -2.93790 0.00000 0.00005 0.00012 0.00017 -2.93772 D33 -2.99314 0.00000 0.00029 -0.00007 0.00022 -2.99292 D34 1.19310 0.00000 0.00019 0.00001 0.00020 1.19330 D35 -0.85962 0.00000 -0.00002 0.00020 0.00018 -0.85944 D36 -0.89013 0.00000 0.00023 0.00001 0.00023 -0.88990 D37 -2.98707 -0.00000 0.00012 0.00009 0.00021 -2.98686 D38 1.24339 0.00000 -0.00008 0.00027 0.00019 1.24358 D39 -0.06813 0.00000 -0.00008 0.00015 0.00007 -0.06807 D40 -3.11876 0.00001 -0.00014 0.00022 0.00009 -3.11867 D41 1.95722 0.00001 -0.00001 0.00007 0.00006 1.95728 D42 -1.09341 0.00002 -0.00006 0.00014 0.00008 -1.09333 D43 -2.20389 -0.00001 0.00014 -0.00018 -0.00004 -2.20392 D44 1.02867 -0.00001 0.00009 -0.00010 -0.00002 1.02865 D45 0.09256 -0.00000 0.00000 -0.00000 0.00000 0.09257 D46 -3.03127 -0.00000 -0.00005 -0.00001 -0.00006 -3.03133 D47 -1.96766 -0.00001 0.00014 -0.00008 0.00006 -1.96760 D48 1.19169 -0.00001 0.00009 -0.00009 -0.00000 1.19169 D49 2.22141 0.00001 0.00000 0.00011 0.00012 2.22153 D50 -0.90242 0.00001 -0.00004 0.00010 0.00006 -0.90236 D51 -3.08246 0.00000 -0.00007 0.00001 -0.00006 -3.08252 D52 -0.00932 0.00000 0.00008 -0.00007 0.00001 -0.00931 D53 -0.02916 -0.00000 -0.00002 -0.00006 -0.00008 -0.02924 D54 3.04399 -0.00000 0.00013 -0.00014 -0.00001 3.04397 D55 0.04834 0.00000 0.00007 0.00005 0.00011 0.04845 D56 3.13742 -0.00000 0.00024 -0.00018 0.00005 3.13747 D57 -3.00357 0.00001 0.00001 0.00012 0.00013 -3.00344 D58 0.08551 0.00000 0.00018 -0.00011 0.00007 0.08558 D59 3.13763 0.00000 0.00012 -0.00019 -0.00007 3.13756 D60 -0.06191 0.00000 -0.00010 0.00014 0.00004 -0.06187 D61 0.06192 -0.00000 -0.00002 -0.00011 -0.00014 0.06179 D62 -3.13762 0.00000 -0.00024 0.00021 -0.00003 -3.13765 D63 -3.10132 0.00000 -0.00015 0.00028 0.00013 -3.10119 D64 0.09745 -0.00000 -0.00007 0.00012 0.00005 0.09750 D65 0.09904 0.00000 0.00007 -0.00006 0.00002 0.09905 D66 -2.98538 -0.00000 0.00016 -0.00022 -0.00006 -2.98544 D67 -0.04290 -0.00000 0.00008 -0.00010 -0.00003 -0.04293 D68 3.03864 0.00000 -0.00001 0.00006 0.00005 3.03869 D69 3.03877 -0.00000 -0.00003 -0.00004 -0.00008 3.03869 D70 -0.04877 0.00000 -0.00021 0.00019 -0.00002 -0.04879 D71 0.09227 -0.00001 -0.00026 0.00002 -0.00023 0.09203 D72 -3.10774 0.00000 -0.00019 0.00011 -0.00008 -3.10782 D73 -3.06682 -0.00001 -0.00021 0.00004 -0.00017 -3.06699 D74 0.01636 0.00000 -0.00014 0.00012 -0.00002 0.01634 D75 0.00506 -0.00001 -0.00000 -0.00021 -0.00021 0.00485 D76 3.13521 -0.00001 -0.00002 -0.00008 -0.00010 3.13511 D77 -3.12790 -0.00000 -0.00000 -0.00010 -0.00010 -3.12800 D78 0.00225 0.00000 -0.00002 0.00003 0.00001 0.00226 D79 -3.06817 -0.00001 -0.00026 -0.00039 -0.00065 -3.06882 D80 0.07386 -0.00001 -0.00026 -0.00038 -0.00064 0.07323 D81 0.08547 -0.00001 -0.00024 -0.00052 -0.00077 0.08471 D82 -3.05568 -0.00001 -0.00024 -0.00051 -0.00075 -3.05643 D83 -3.13835 -0.00000 -0.00000 -0.00001 -0.00001 -3.13836 D84 0.00949 -0.00000 -0.00003 -0.00004 -0.00007 0.00942 D85 0.00280 -0.00000 -0.00000 -0.00002 -0.00003 0.00278 D86 -3.13254 -0.00000 -0.00003 -0.00005 -0.00008 -3.13262 D87 3.13859 0.00000 0.00000 0.00001 0.00001 3.13860 D88 -0.00158 0.00000 0.00002 -0.00001 0.00001 -0.00157 D89 -0.00258 0.00000 0.00000 0.00002 0.00002 -0.00255 D90 3.14044 0.00000 0.00001 0.00001 0.00002 3.14046 D91 -0.00102 0.00000 0.00001 0.00002 0.00003 -0.00099 D92 -3.14060 -0.00000 -0.00001 -0.00000 -0.00002 -3.14062 D93 3.13445 0.00000 0.00004 0.00004 0.00008 3.13453 D94 -0.00513 0.00000 0.00001 0.00002 0.00004 -0.00510 D95 -0.00102 -0.00000 -0.00002 -0.00001 -0.00003 -0.00105 D96 3.14136 -0.00001 -0.00004 -0.00003 -0.00007 3.14128 D97 3.13857 -0.00000 0.00000 0.00001 0.00002 3.13858 D98 -0.00224 -0.00000 -0.00002 -0.00001 -0.00003 -0.00227 D99 0.00124 0.00000 0.00002 0.00001 0.00003 0.00127 D100 -3.14121 0.00000 0.00001 -0.00000 0.00001 -3.14120 D101 -3.14113 0.00001 0.00004 0.00003 0.00007 -3.14106 D102 -0.00040 0.00000 0.00003 0.00002 0.00005 -0.00035 D103 0.00057 -0.00000 -0.00001 -0.00001 -0.00003 0.00055 D104 3.14072 -0.00000 -0.00002 0.00000 -0.00002 3.14070 D105 -3.14016 0.00000 0.00000 -0.00001 -0.00001 -3.14016 D106 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 Item Value Threshold Converged? Maximum Force 0.000085 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.002625 0.000006 NO RMS Displacement 0.000532 0.000004 NO Predicted change in Energy=-1.154730D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230706 5.335944 7.762362 2 9 0 -0.209599 7.362070 1.454584 3 9 0 3.032716 10.099487 4.841361 4 8 0 2.781992 5.893502 5.090901 5 1 0 1.836771 5.708447 5.034815 6 7 0 4.851095 6.238260 1.503935 7 7 0 4.809986 8.239298 2.550068 8 7 0 4.710856 7.230952 3.444309 9 7 0 1.916695 7.709341 8.767745 10 7 0 -0.156269 9.187419 15.911416 11 6 0 4.895703 7.591449 1.406714 12 6 0 4.724755 6.050137 2.801225 13 6 0 4.463830 7.506143 4.834547 14 6 0 2.974242 7.286246 5.178638 15 6 0 2.075303 8.055249 4.161971 16 6 0 1.282136 7.346613 3.260500 17 6 0 0.549871 8.053609 2.324256 18 6 0 0.527163 9.446813 2.305082 19 6 0 1.349660 10.133422 3.172510 20 6 0 2.122084 9.440915 4.056458 21 6 0 2.622729 7.813533 6.505149 22 6 0 2.249340 7.098227 7.624933 23 6 0 1.776944 5.496675 9.376010 24 6 0 1.657633 6.838527 9.748940 25 6 0 1.271294 7.321085 11.080432 26 6 0 1.077751 6.441805 12.148838 27 6 0 0.710357 6.917778 13.393400 28 6 0 0.532186 8.290587 13.584654 29 6 0 0.725788 9.178802 12.522626 30 6 0 1.092669 8.692710 11.282601 31 6 0 0.152257 8.785964 14.869010 32 1 0 5.000459 8.112687 0.469882 33 1 0 4.643673 5.109027 3.316455 34 1 0 1.266154 6.268099 3.226120 35 1 0 -0.178130 9.940123 1.644090 36 1 0 2.640167 8.887028 6.627740 37 1 0 1.608467 4.623862 9.984425 38 1 0 1.217744 5.378315 12.019866 39 1 0 0.562552 6.235143 14.217038 40 1 0 0.587318 10.239049 12.675109 41 1 0 1.244265 9.368865 10.454566 42 1 0 4.746825 8.535240 5.020327 43 1 0 5.056861 6.837557 5.455394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060335 0.000000 3 F 5.645069 5.429209 0.000000 4 O 2.784149 4.932455 4.220834 0.000000 5 H 2.780908 4.442990 4.555099 0.964796 0.000000 6 N 6.844598 5.184208 5.417932 4.155283 4.672683 7 N 6.500012 5.212087 3.445144 4.008909 4.628086 8 N 5.328018 5.309151 3.605052 2.867151 3.620510 9 N 2.596615 7.623913 4.730200 4.191085 4.236122 10 N 9.324087 14.571710 11.556280 11.686180 11.592062 11 C 7.251467 5.110677 4.643035 4.574280 5.105475 12 C 5.598503 5.280385 4.839668 3.006906 3.666897 13 C 4.274190 5.769389 2.962021 2.344121 3.189553 14 C 3.321468 4.900120 2.833989 1.408685 1.950378 15 C 4.514596 3.609879 2.357353 2.456719 2.515200 16 C 5.020889 2.342402 3.625184 2.776953 2.477782 17 C 6.307448 1.345865 4.084844 4.159657 3.808284 18 C 7.041534 2.369033 3.624430 5.046886 4.810603 19 C 6.697669 3.614270 2.370420 4.869160 4.825542 20 C 5.531392 4.065475 1.370781 3.753623 3.869095 21 C 2.805835 5.808107 2.856897 2.389975 2.685330 22 C 1.767732 6.647496 4.167674 2.855940 2.968233 23 C 1.683922 8.377054 6.582239 4.419248 4.346768 24 C 2.555907 8.518039 6.050541 4.884115 4.850994 25 C 3.983823 9.739182 7.053235 6.339927 6.282503 26 C 4.668341 10.810700 8.402365 7.281452 7.191887 27 C 6.043364 11.982447 9.415625 8.618138 8.520400 28 C 6.746404 12.188149 9.271998 9.107770 9.026025 29 C 6.300194 11.255088 8.072881 8.381629 8.327361 30 C 4.995507 10.002821 6.872582 7.001895 6.963788 31 C 8.168662 13.494637 10.515518 10.530587 10.441268 32 H 8.280223 5.355163 5.189337 5.585713 6.052099 33 H 5.063595 5.665424 5.461247 2.688851 3.345261 34 H 4.730408 2.552051 4.517662 2.432179 1.977421 35 H 8.027091 2.585200 4.534034 6.084239 5.784801 36 H 3.750363 6.099853 2.194379 3.367965 3.645028 37 H 2.414914 9.141189 7.646048 5.189963 5.072187 38 H 4.376554 10.844250 8.781487 7.121997 7.020193 39 H 6.727120 12.835358 10.437345 9.398351 9.285163 40 H 7.132759 11.610869 8.207744 9.012246 8.970037 41 H 4.948280 9.334914 5.936365 6.573557 6.566842 42 H 4.907658 6.217475 2.327459 3.293073 4.057016 43 H 3.945135 6.634546 3.887722 2.489804 3.438132 6 7 8 9 10 6 N 0.000000 7 N 2.258370 0.000000 8 N 2.184069 1.351391 0.000000 9 N 7.971056 6.878336 6.031183 0.000000 10 N 15.535339 14.285946 13.525732 7.583793 0.000000 11 C 1.357410 1.316933 2.077479 7.941862 15.442018 12 C 1.316934 2.205169 1.344647 6.799819 14.336808 13 C 3.584757 2.424085 1.438581 4.690334 12.118953 14 C 4.257264 3.344794 2.454951 3.765516 11.340506 15 C 4.251074 3.179717 2.853182 4.621468 12.012958 16 C 4.129338 3.707739 3.435591 5.555536 12.864806 17 C 4.740142 4.270135 4.386922 6.595853 13.652658 18 C 5.443623 4.456533 4.869412 6.834883 13.625957 19 C 5.496951 3.993619 4.449253 6.124080 12.862445 20 C 4.921369 3.307252 3.458382 5.023620 12.074567 21 C 5.697301 4.539608 3.750789 2.372485 9.903951 22 C 6.706362 5.797690 4.853276 1.337959 8.877921 23 C 8.483509 7.957060 6.841099 2.299001 7.750512 24 C 8.862202 7.982685 7.016020 1.337226 6.839857 25 C 10.280894 9.280763 8.375505 2.432242 5.372108 26 C 11.295730 10.454518 9.465254 3.707056 4.818526 27 C 12.608205 11.667529 10.727837 4.845462 3.498959 28 C 12.992644 11.834877 11.018653 5.045525 2.586909 29 C 12.127510 10.817359 10.103995 4.204367 3.501714 30 C 10.759759 9.501641 8.755961 2.823213 4.819804 31 C 14.394274 13.181412 12.398495 6.441878 1.158863 32 H 2.145938 2.092721 3.115853 8.861536 16.315265 33 H 2.145559 3.227012 2.126835 6.626811 14.082109 34 H 3.977262 4.111133 3.583387 5.762811 13.094367 35 H 6.246321 5.347420 5.872187 7.753138 14.287184 36 H 6.177180 4.664234 4.143015 2.547544 9.700357 37 H 9.221694 8.865144 7.693819 3.330990 7.685673 38 H 11.159102 10.524566 9.443213 4.061835 5.616169 39 H 13.416952 12.576785 11.586706 5.805321 3.479016 40 H 12.608776 11.151071 10.547980 4.840884 3.483178 41 H 10.145132 8.744792 8.107504 2.459989 5.636633 42 H 4.201429 2.488725 2.046043 4.768112 11.961668 43 H 4.001941 3.235236 2.078207 4.646754 11.917507 11 12 13 14 15 11 C 0.000000 12 C 2.085552 0.000000 13 C 3.455985 2.514445 0.000000 14 C 4.244122 3.200681 1.544547 0.000000 15 C 3.970039 3.590502 2.541444 1.559829 0.000000 16 C 4.068702 3.707211 3.553343 2.558539 1.394249 17 C 4.465616 4.655219 4.681918 3.822815 2.388335 18 C 4.830485 5.422486 5.065742 4.348974 2.789485 19 C 4.706812 5.310588 4.400343 3.843205 2.413378 20 C 4.258478 4.454984 3.135688 2.574501 1.390464 21 C 5.586571 4.609462 2.505005 1.470110 2.418384 22 C 6.775895 5.522167 3.585612 2.558357 3.596982 23 C 8.810472 7.226597 5.646432 4.717416 5.815627 24 C 8.980241 7.635414 5.698395 4.777193 5.733156 25 C 10.333937 9.060186 7.016951 6.142672 7.003608 26 C 11.458258 10.041510 8.130018 7.272788 8.209041 27 C 12.714228 11.360562 9.364224 8.528966 9.400861 28 C 12.954972 11.784719 9.624840 8.810984 9.551102 29 C 11.977954 10.967494 8.710758 7.910213 8.543073 30 C 10.639972 9.597343 7.372250 6.540400 7.216322 31 C 14.323427 13.191813 10.996274 10.203728 10.902877 32 H 1.077180 3.124945 4.439163 5.192393 4.710771 33 H 3.142141 1.075976 2.843082 3.315873 3.998957 34 H 4.270259 3.491413 3.787468 2.786847 2.173579 35 H 5.596105 6.364687 6.136046 5.428954 3.869164 36 H 5.833102 5.199585 2.906567 2.184950 2.662882 37 H 9.653477 7.958887 6.556057 5.661203 6.774461 38 H 11.448333 9.886041 8.166610 7.316275 8.345531 39 H 13.591180 12.152323 10.240437 9.413487 10.329839 40 H 12.351060 11.496041 9.163544 8.403186 8.913843 41 H 9.917451 9.038883 6.739432 5.930054 6.481740 42 H 3.737794 3.331762 1.083348 2.174189 2.846787 43 H 4.121424 2.788358 1.088184 2.148306 3.470649 16 17 18 19 20 16 C 0.000000 17 C 1.382971 0.000000 18 C 2.427684 1.393521 0.000000 19 C 2.789015 2.384285 1.378537 0.000000 20 C 2.392731 2.719741 2.368782 1.362927 0.000000 21 C 3.541603 4.672713 4.969866 4.255476 2.982466 22 C 4.477215 5.647842 6.064863 5.463141 4.270643 23 C 6.408320 7.600714 8.195338 7.756636 6.631273 24 C 6.519126 7.604570 7.968196 7.362107 6.276343 25 C 7.819981 8.816329 9.059758 8.393486 7.386049 26 C 8.936610 9.969904 10.306928 9.709606 8.693210 27 C 10.158075 11.128424 11.374550 10.733856 9.774337 28 C 10.394309 11.262905 11.338679 10.605520 9.728183 29 C 9.457981 10.261761 10.222988 9.419405 8.584541 30 C 8.136460 8.997501 9.026867 8.241073 7.337346 31 C 11.751845 12.572402 12.586881 11.834591 11.010016 32 H 4.711724 4.821818 5.015798 4.971509 4.786728 33 H 4.038547 5.139479 6.065058 6.009642 5.066683 34 H 1.079180 2.124728 3.390965 3.866597 3.389519 35 H 3.386953 2.133435 1.085220 2.169694 3.370417 36 H 3.944037 4.856325 4.843916 3.893266 2.680800 37 H 7.261613 8.459431 9.132491 8.764954 7.655625 38 H 8.978019 10.080084 10.554933 10.045106 8.985455 39 H 11.036253 12.031012 12.337373 11.738728 10.767845 40 H 9.873389 10.579116 10.400419 9.533715 8.790544 41 H 7.472986 8.265229 8.181345 7.322841 6.458447 42 H 4.063729 5.011506 5.099909 4.184417 2.939142 43 H 4.396049 5.621011 6.103348 5.460552 4.165022 21 22 23 24 25 21 C 0.000000 22 C 1.380216 0.000000 23 C 3.784841 2.419586 0.000000 24 C 3.521964 2.220128 1.397812 0.000000 25 C 4.796050 3.598154 2.547392 1.467989 0.000000 26 C 6.009977 4.719028 3.011763 2.500632 1.397170 27 C 7.204689 5.972959 4.392785 3.766391 2.413945 28 C 7.397117 6.315744 5.202697 4.252977 2.785201 29 C 6.455414 5.535106 4.956226 3.746806 2.414252 30 C 5.092945 4.154372 3.783908 2.471699 1.397904 31 C 8.775137 7.728057 6.605459 5.681002 4.213246 32 H 6.493654 7.732563 9.826173 9.944792 11.274621 33 H 4.643958 5.315330 6.714657 7.299622 8.749028 34 H 3.870490 4.583156 6.219095 6.559407 7.924583 35 H 5.999757 7.052621 9.129574 8.870091 9.899734 36 H 1.080613 2.084934 4.448891 3.860521 4.914515 37 H 4.827845 3.478564 1.077198 2.227692 2.930858 38 H 6.190022 4.830913 2.704938 2.735475 2.158647 39 H 8.136884 6.859010 5.045358 4.639739 3.394095 40 H 6.935015 6.175060 5.898252 4.612113 3.394898 41 H 4.462859 3.764677 4.054736 2.659208 2.141457 42 H 2.690231 3.884123 6.084821 5.897603 7.090724 43 H 2.824803 3.557670 5.284604 5.476247 6.797453 26 27 28 29 30 26 C 0.000000 27 C 1.382195 0.000000 28 C 2.403581 1.397472 0.000000 29 C 2.784735 2.422956 1.397967 0.000000 30 C 2.411879 2.784245 2.403184 1.381502 0.000000 31 C 3.708228 2.445204 1.428046 2.447198 3.708827 32 H 12.432920 13.669312 13.856203 12.832694 11.511827 33 H 9.617853 10.967561 11.509239 10.801226 9.429312 34 H 8.926397 10.203165 10.579622 9.756496 8.415208 35 H 11.142944 12.164303 12.074874 10.942541 9.801626 36 H 6.237210 7.305906 7.293695 6.204809 4.909200 37 H 2.875980 4.205920 5.250229 5.288579 4.301957 38 H 1.080390 2.124614 3.376371 3.865034 3.397708 39 H 2.141399 1.079915 2.150740 3.400413 3.864140 40 H 3.864783 3.400283 2.151004 1.080069 2.141407 41 H 3.386142 3.863888 3.386324 2.140517 1.079726 42 H 8.286148 9.434914 9.548337 8.536240 7.252154 43 H 7.796930 9.050440 9.416413 8.613093 7.287850 31 32 33 34 35 31 C 0.000000 32 H 15.208329 0.000000 33 H 12.928814 4.153582 0.000000 34 H 11.964000 4.994435 3.572008 0.000000 35 H 13.279298 5.615699 7.027523 4.251180 0.000000 36 H 8.609207 6.640015 5.408507 4.507518 5.821389 37 H 6.580488 10.686629 7.342322 6.963862 10.050659 38 H 4.567818 12.457441 9.357290 8.838779 11.419951 39 H 2.664601 14.567240 11.693862 11.013465 13.128386 40 H 2.667196 13.151608 11.417336 10.271935 11.061584 41 H 4.584711 10.741550 8.980803 7.865472 8.942820 42 H 10.870579 4.577055 3.827892 4.524840 6.134154 43 H 10.792015 5.146307 2.780936 4.434344 7.180326 36 37 38 39 40 36 H 0.000000 37 H 5.523253 0.000000 38 H 6.588579 2.205648 0.000000 39 H 8.303398 4.648137 2.447652 0.000000 40 H 6.527850 6.309743 4.945050 4.290621 0.000000 41 H 4.101866 4.782126 4.286648 4.943798 2.473785 42 H 2.673114 7.056234 8.450688 10.362340 8.876945 43 H 3.378629 6.107699 7.743416 9.865501 9.147198 41 42 43 41 H 0.000000 42 H 6.518728 0.000000 43 H 6.777545 1.779756 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356143 0.0584830 0.0557133 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7691848470 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7339732783 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= 0.000243 -0.000260 0.000176 Rot= 1.000000 0.000005 -0.000004 -0.000012 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 995. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3335 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 995. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1691 217. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998507 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 -0.000005597 0.000015280 -0.000011100 2 9 -0.000010587 -0.000002376 -0.000002535 3 9 -0.000006535 -0.000007239 -0.000003035 4 8 0.000009106 0.000024889 -0.000004158 5 1 -0.000014038 -0.000003627 0.000007538 6 7 0.000011636 0.000005301 -0.000008608 7 7 0.000006382 -0.000003122 0.000002062 8 7 0.000010478 0.000009310 0.000006257 9 7 -0.000010488 0.000002074 0.000006762 10 7 0.000003172 -0.000002769 -0.000005417 11 6 -0.000017082 -0.000010241 -0.000005215 12 6 -0.000013342 0.000002884 0.000002011 13 6 0.000006293 0.000009387 -0.000002611 14 6 -0.000023741 -0.000043722 0.000020121 15 6 -0.000003433 0.000029967 -0.000012108 16 6 -0.000002692 -0.000010527 0.000002543 17 6 0.000015534 0.000016959 0.000009708 18 6 -0.000006856 -0.000009847 -0.000004983 19 6 -0.000008738 0.000002113 -0.000006681 20 6 0.000019244 -0.000012418 0.000016625 21 6 0.000012339 0.000002637 -0.000011191 22 6 0.000010340 -0.000017796 -0.000006986 23 6 0.000008185 -0.000007204 0.000010662 24 6 -0.000004332 0.000005581 -0.000004785 25 6 0.000003927 0.000000694 -0.000001340 26 6 -0.000004859 0.000002843 0.000005593 27 6 0.000003920 -0.000000088 -0.000005905 28 6 0.000001372 -0.000001771 -0.000004182 29 6 0.000002122 -0.000005408 0.000001916 30 6 0.000007266 0.000002217 0.000002672 31 6 0.000003740 0.000003856 0.000011364 32 1 -0.000001528 -0.000000450 -0.000002223 33 1 0.000000248 -0.000000758 -0.000003827 34 1 -0.000003357 0.000000518 -0.000004095 35 1 0.000000313 0.000005111 0.000000957 36 1 0.000000018 0.000002578 0.000000792 37 1 0.000003399 -0.000001700 -0.000001406 38 1 -0.000002021 -0.000001580 -0.000000289 39 1 0.000001452 -0.000001718 0.000002425 40 1 0.000002536 0.000001701 0.000001446 41 1 0.000001404 0.000000003 0.000000698 42 1 -0.000002904 0.000002875 -0.000000337 43 1 -0.000002298 -0.000004415 0.000000863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043722 RMS 0.000009030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020504 RMS 0.000004652 Search for a local minimum. Step number 12 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 DE= -1.08D-07 DEPred=-1.15D-07 R= 9.36D-01 Trust test= 9.36D-01 RLast= 2.28D-03 DXMaxT set to 1.61D-01 ITU= 0 0 0 0 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00340 0.00524 0.00958 0.01209 0.01241 Eigenvalues --- 0.01353 0.01484 0.01634 0.01709 0.01829 Eigenvalues --- 0.01847 0.01885 0.02068 0.02111 0.02120 Eigenvalues --- 0.02128 0.02158 0.02182 0.02188 0.02199 Eigenvalues --- 0.02219 0.02225 0.02238 0.02256 0.02259 Eigenvalues --- 0.02273 0.02285 0.02305 0.02356 0.02379 Eigenvalues --- 0.02512 0.02539 0.02556 0.02680 0.03678 Eigenvalues --- 0.05275 0.05563 0.06175 0.07056 0.07171 Eigenvalues --- 0.08124 0.08219 0.09273 0.12104 0.12746 Eigenvalues --- 0.15820 0.15846 0.15996 0.16000 0.16001 Eigenvalues --- 0.16002 0.16011 0.16013 0.16065 0.16076 Eigenvalues --- 0.16253 0.17221 0.18997 0.22025 0.22137 Eigenvalues --- 0.22891 0.23001 0.23550 0.23618 0.23759 Eigenvalues --- 0.23820 0.24060 0.24752 0.24960 0.24990 Eigenvalues --- 0.25073 0.25092 0.25775 0.25859 0.26261 Eigenvalues --- 0.27557 0.28149 0.30511 0.33430 0.34875 Eigenvalues --- 0.34905 0.35369 0.35450 0.35616 0.35795 Eigenvalues --- 0.35875 0.35900 0.35950 0.35996 0.36082 Eigenvalues --- 0.36309 0.36402 0.36697 0.37428 0.38366 Eigenvalues --- 0.40427 0.41316 0.42181 0.42750 0.42934 Eigenvalues --- 0.43863 0.44677 0.44954 0.46112 0.46325 Eigenvalues --- 0.46989 0.47230 0.47332 0.47358 0.49060 Eigenvalues --- 0.49265 0.50642 0.52155 0.52456 0.52858 Eigenvalues --- 0.54173 0.54363 0.54674 0.56377 0.56977 Eigenvalues --- 0.60798 0.66794 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-8.47998102D-08. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.75220 -0.53860 -0.08124 -0.10285 -0.03777 RFO-DIIS coefs: 0.00827 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00100553 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34053 -0.00001 -0.00001 -0.00006 -0.00007 3.34046 R2 3.18215 0.00001 -0.00005 0.00002 -0.00003 3.18212 R3 2.54332 0.00001 -0.00000 0.00002 0.00002 2.54334 R4 2.59040 -0.00001 -0.00000 -0.00003 -0.00003 2.59037 R5 1.82320 0.00001 -0.00001 0.00002 0.00000 1.82320 R6 2.66203 -0.00002 0.00010 -0.00007 0.00003 2.66206 R7 2.56513 -0.00001 0.00002 -0.00002 0.00000 2.56513 R8 2.48864 0.00001 0.00002 0.00000 0.00002 2.48867 R9 2.55376 -0.00000 0.00002 -0.00001 0.00001 2.55376 R10 2.48864 0.00001 -0.00001 0.00001 0.00000 2.48864 R11 2.54101 0.00000 -0.00001 0.00001 -0.00001 2.54101 R12 2.71852 0.00000 0.00000 0.00001 0.00001 2.71853 R13 2.52838 0.00001 0.00002 0.00001 0.00003 2.52840 R14 2.52699 -0.00000 -0.00001 0.00001 -0.00001 2.52699 R15 2.18993 -0.00001 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 0.00000 0.00001 -0.00000 0.00000 2.03558 R17 2.03330 -0.00000 0.00001 -0.00001 -0.00000 2.03330 R18 2.91877 0.00001 0.00002 0.00005 0.00007 2.91884 R19 2.04723 0.00000 0.00001 0.00000 0.00001 2.04724 R20 2.05637 0.00000 0.00000 -0.00000 0.00000 2.05637 R21 2.94765 0.00001 -0.00014 0.00009 -0.00006 2.94759 R22 2.77811 -0.00001 0.00001 -0.00005 -0.00004 2.77807 R23 2.63475 0.00000 -0.00001 0.00001 0.00000 2.63475 R24 2.62760 -0.00002 0.00003 -0.00004 -0.00001 2.62758 R25 2.61344 -0.00000 0.00002 -0.00001 0.00001 2.61344 R26 2.03936 0.00000 0.00001 -0.00000 0.00001 2.03936 R27 2.63337 -0.00001 -0.00001 -0.00001 -0.00002 2.63335 R28 2.60506 0.00000 0.00001 -0.00000 0.00001 2.60507 R29 2.05077 0.00000 0.00000 -0.00000 0.00000 2.05077 R30 2.57556 0.00001 -0.00001 0.00002 0.00001 2.57557 R31 2.60823 -0.00000 -0.00003 0.00000 -0.00003 2.60821 R32 2.04206 0.00000 0.00001 0.00000 0.00001 2.04207 R33 2.64148 0.00001 0.00003 0.00001 0.00004 2.64152 R34 2.03561 -0.00000 0.00001 -0.00000 0.00000 2.03561 R35 2.77410 0.00000 -0.00002 0.00002 0.00000 2.77410 R36 2.64027 0.00000 -0.00001 0.00001 0.00000 2.64027 R37 2.64166 0.00000 -0.00001 0.00001 0.00000 2.64166 R38 2.61197 -0.00000 0.00001 -0.00001 -0.00000 2.61197 R39 2.04164 0.00000 -0.00000 -0.00000 -0.00000 2.04164 R40 2.64084 -0.00000 -0.00001 0.00000 -0.00001 2.64083 R41 2.04074 0.00000 -0.00000 0.00000 0.00000 2.04075 R42 2.64178 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R43 2.69862 0.00000 0.00001 0.00001 0.00001 2.69863 R44 2.61066 0.00000 0.00001 -0.00000 0.00000 2.61066 R45 2.04103 0.00000 -0.00000 0.00000 0.00000 2.04104 R46 2.04039 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55298 0.00000 -0.00001 0.00001 0.00000 1.55298 A2 1.90388 0.00000 -0.00005 0.00005 -0.00001 1.90388 A3 1.78863 -0.00000 0.00003 -0.00004 -0.00001 1.78862 A4 1.78464 0.00000 0.00004 -0.00002 0.00002 1.78466 A5 1.91560 -0.00001 -0.00001 -0.00000 -0.00002 1.91558 A6 2.10522 0.00000 0.00001 0.00001 0.00002 2.10524 A7 2.25486 0.00000 -0.00002 -0.00001 -0.00004 2.25482 A8 1.95785 -0.00000 -0.00000 -0.00001 -0.00001 1.95784 A9 2.01096 0.00000 -0.00005 0.00004 -0.00001 2.01095 A10 2.15062 -0.00000 0.00001 -0.00002 -0.00001 2.15060 A11 2.12159 0.00000 0.00004 -0.00002 0.00002 2.12160 A12 1.92481 0.00000 -0.00001 0.00002 0.00001 1.92483 A13 2.21916 -0.00000 0.00003 -0.00003 -0.00001 2.21915 A14 2.13921 0.00000 -0.00002 0.00001 -0.00001 2.13920 A15 1.93228 0.00001 -0.00002 0.00006 0.00003 1.93231 A16 1.87820 -0.00000 0.00001 -0.00000 0.00001 1.87821 A17 1.91798 -0.00000 -0.00001 -0.00000 -0.00002 1.91796 A18 1.92726 -0.00001 0.00002 -0.00003 -0.00000 1.92726 A19 1.88705 -0.00000 0.00002 -0.00004 -0.00002 1.88703 A20 1.92137 0.00000 -0.00002 0.00002 -0.00000 1.92137 A21 1.83227 0.00001 -0.00003 0.00009 0.00006 1.83232 A22 1.94785 -0.00000 0.00002 0.00004 0.00007 1.94791 A23 1.95863 -0.00000 -0.00012 0.00004 -0.00008 1.95854 A24 1.91815 -0.00001 -0.00001 -0.00005 -0.00006 1.91809 A25 1.96119 -0.00001 -0.00006 -0.00009 -0.00016 1.96103 A26 1.84782 0.00001 0.00020 -0.00003 0.00017 1.84798 A27 2.09289 0.00000 0.00007 -0.00002 0.00005 2.09294 A28 2.11926 -0.00001 -0.00002 -0.00002 -0.00004 2.11921 A29 2.06756 0.00001 -0.00004 0.00003 -0.00001 2.06754 A30 2.07042 -0.00001 0.00004 -0.00003 0.00001 2.07043 A31 2.13763 0.00001 0.00001 0.00003 0.00004 2.13767 A32 2.07315 -0.00000 -0.00004 -0.00000 -0.00004 2.07311 A33 2.06413 -0.00000 -0.00001 -0.00001 -0.00002 2.06411 A34 2.08935 -0.00000 0.00003 -0.00002 0.00001 2.08936 A35 2.12827 0.00001 -0.00001 0.00002 0.00001 2.12828 A36 2.07097 -0.00000 -0.00001 -0.00001 -0.00002 2.07095 A37 2.06399 0.00001 -0.00001 0.00003 0.00002 2.06401 A38 2.14673 -0.00000 0.00002 -0.00002 -0.00000 2.14673 A39 2.08653 0.00000 0.00001 0.00001 0.00001 2.08654 A40 2.04618 -0.00000 -0.00001 0.00000 -0.00001 2.04617 A41 2.09873 0.00001 0.00000 0.00001 0.00002 2.09875 A42 2.13708 -0.00000 0.00001 -0.00002 -0.00001 2.13707 A43 2.22795 -0.00001 -0.00001 -0.00005 -0.00006 2.22789 A44 2.04296 0.00001 0.00005 0.00002 0.00007 2.04303 A45 2.01216 0.00001 -0.00004 0.00003 -0.00001 2.01215 A46 1.96743 0.00000 0.00001 0.00001 0.00002 1.96745 A47 2.19270 -0.00001 0.00004 -0.00004 0.00001 2.19271 A48 2.12178 0.00000 -0.00004 0.00003 -0.00001 2.12176 A49 1.95012 -0.00000 0.00003 -0.00002 0.00001 1.95013 A50 2.10139 -0.00000 -0.00003 -0.00001 -0.00004 2.10135 A51 2.23164 0.00000 0.00001 0.00003 0.00003 2.23168 A52 1.99637 -0.00000 -0.00003 0.00000 -0.00003 1.99634 A53 2.09722 -0.00000 -0.00001 0.00000 -0.00001 2.09721 A54 2.18954 0.00000 0.00004 -0.00000 0.00004 2.18958 A55 2.12137 0.00000 0.00000 -0.00000 -0.00000 2.12137 A56 2.07984 0.00000 -0.00000 0.00001 0.00001 2.07985 A57 2.08197 -0.00000 -0.00000 -0.00001 -0.00001 2.08197 A58 2.10442 0.00000 -0.00000 0.00001 0.00000 2.10442 A59 2.10627 -0.00000 0.00002 0.00000 0.00002 2.10629 A60 2.07248 -0.00000 -0.00001 -0.00001 -0.00002 2.07246 A61 2.08909 0.00000 0.00000 -0.00000 -0.00000 2.08909 A62 2.10070 0.00000 -0.00001 0.00000 -0.00001 2.10069 A63 2.09340 -0.00000 0.00000 0.00000 0.00001 2.09340 A64 2.09731 -0.00000 0.00000 0.00000 0.00001 2.09732 A65 2.09183 0.00000 -0.00000 0.00000 -0.00000 2.09183 A66 2.09405 -0.00000 0.00000 -0.00001 -0.00000 2.09404 A67 2.08877 0.00000 -0.00001 0.00000 -0.00000 2.08876 A68 2.09289 -0.00000 0.00000 0.00000 0.00001 2.09289 A69 2.10153 -0.00000 0.00000 -0.00000 -0.00000 2.10153 A70 2.10481 -0.00000 0.00001 -0.00000 0.00000 2.10481 A71 2.07785 0.00000 0.00000 0.00001 0.00001 2.07786 A72 2.10053 -0.00000 -0.00001 -0.00001 -0.00002 2.10051 A73 3.14111 0.00000 0.00019 -0.00014 0.00005 3.14116 A74 3.14136 -0.00000 0.00075 -0.00084 -0.00008 3.14128 D1 -0.00443 -0.00000 -0.00008 -0.00011 -0.00020 -0.00463 D2 3.08335 -0.00000 0.00005 -0.00003 0.00002 3.08336 D3 -0.00019 0.00000 0.00010 0.00011 0.00021 0.00002 D4 3.13340 0.00000 0.00011 0.00009 0.00020 3.13360 D5 -2.85117 -0.00001 0.00083 -0.00057 0.00026 -2.85091 D6 -0.77403 -0.00001 0.00081 -0.00055 0.00026 -0.77378 D7 1.29687 0.00000 0.00100 -0.00054 0.00046 1.29733 D8 0.00358 0.00001 0.00006 0.00023 0.00028 0.00386 D9 3.13783 0.00000 -0.00003 0.00003 0.00000 3.13783 D10 -0.01207 -0.00001 -0.00005 -0.00017 -0.00022 -0.01229 D11 3.13211 -0.00000 0.00001 -0.00004 -0.00004 3.13208 D12 -0.01340 0.00000 0.00000 0.00007 0.00007 -0.01332 D13 -3.03524 0.00000 0.00021 0.00012 0.00033 -3.03491 D14 0.00608 -0.00001 -0.00004 -0.00019 -0.00022 0.00585 D15 -3.12831 0.00000 0.00005 0.00000 0.00005 -3.12826 D16 0.01687 0.00000 0.00003 0.00007 0.00010 0.01697 D17 -3.12717 -0.00000 -0.00002 -0.00005 -0.00007 -3.12724 D18 3.02542 0.00000 -0.00019 0.00001 -0.00018 3.02524 D19 -0.11862 -0.00000 -0.00025 -0.00010 -0.00035 -0.11898 D20 1.75098 -0.00000 -0.00024 -0.00003 -0.00027 1.75071 D21 -0.35670 -0.00000 -0.00026 -0.00003 -0.00029 -0.35699 D22 -2.44886 -0.00000 -0.00024 -0.00004 -0.00029 -2.44915 D23 -1.24503 -0.00000 0.00000 0.00003 0.00004 -1.24499 D24 2.93048 0.00000 -0.00002 0.00003 0.00002 2.93050 D25 0.83832 0.00000 0.00000 0.00002 0.00002 0.83834 D26 0.00800 0.00000 0.00005 0.00008 0.00013 0.00812 D27 -3.08226 -0.00000 -0.00008 0.00001 -0.00008 -3.08234 D28 -0.00829 0.00000 0.00003 0.00001 0.00004 -0.00825 D29 -3.13921 -0.00000 -0.00006 -0.00003 -0.00009 -3.13930 D30 1.21198 0.00000 0.00007 0.00003 0.00010 1.21208 D31 -0.88498 0.00000 0.00006 -0.00005 0.00002 -0.88496 D32 -2.93772 0.00000 -0.00014 0.00009 -0.00005 -2.93778 D33 -2.99292 0.00000 0.00008 0.00005 0.00013 -2.99279 D34 1.19330 0.00000 0.00008 -0.00003 0.00005 1.19335 D35 -0.85944 0.00000 -0.00013 0.00010 -0.00002 -0.85947 D36 -0.88990 0.00000 0.00009 0.00003 0.00011 -0.88979 D37 -2.98686 -0.00000 0.00008 -0.00005 0.00003 -2.98683 D38 1.24358 -0.00000 -0.00012 0.00008 -0.00004 1.24354 D39 -0.06807 -0.00000 -0.00015 0.00010 -0.00005 -0.06812 D40 -3.11867 -0.00000 -0.00016 0.00013 -0.00003 -3.11870 D41 1.95728 0.00001 -0.00018 0.00020 0.00002 1.95729 D42 -1.09333 0.00001 -0.00019 0.00023 0.00005 -1.09329 D43 -2.20392 -0.00000 -0.00015 0.00005 -0.00010 -2.20402 D44 1.02865 -0.00000 -0.00015 0.00007 -0.00007 1.02858 D45 0.09257 -0.00000 0.00005 -0.00009 -0.00004 0.09253 D46 -3.03133 0.00000 -0.00005 -0.00004 -0.00009 -3.03143 D47 -1.96760 -0.00001 0.00022 -0.00016 0.00005 -1.96755 D48 1.19169 -0.00001 0.00011 -0.00012 -0.00000 1.19168 D49 2.22153 0.00000 0.00014 -0.00003 0.00011 2.22164 D50 -0.90236 0.00000 0.00003 0.00002 0.00005 -0.90231 D51 -3.08252 0.00000 -0.00011 0.00005 -0.00006 -3.08258 D52 -0.00931 0.00000 -0.00004 0.00005 0.00001 -0.00931 D53 -0.02924 -0.00000 -0.00011 0.00002 -0.00008 -0.02932 D54 3.04397 -0.00000 -0.00004 0.00002 -0.00002 3.04395 D55 0.04845 -0.00000 0.00012 -0.00006 0.00006 0.04851 D56 3.13747 -0.00000 0.00017 -0.00006 0.00010 3.13758 D57 -3.00344 -0.00000 0.00011 -0.00003 0.00008 -3.00336 D58 0.08558 -0.00000 0.00016 -0.00003 0.00013 0.08571 D59 3.13756 0.00000 -0.00012 0.00014 0.00003 3.13759 D60 -0.06187 -0.00000 0.00002 -0.00001 0.00001 -0.06186 D61 0.06179 0.00000 -0.00018 0.00014 -0.00004 0.06175 D62 -3.13765 -0.00000 -0.00004 -0.00001 -0.00005 -3.13770 D63 -3.10119 -0.00000 0.00016 -0.00015 0.00000 -3.10119 D64 0.09750 -0.00000 0.00009 -0.00012 -0.00003 0.09747 D65 0.09905 -0.00000 0.00002 0.00000 0.00002 0.09907 D66 -2.98544 0.00000 -0.00005 0.00003 -0.00002 -2.98546 D67 -0.04293 0.00000 0.00003 -0.00001 0.00002 -0.04291 D68 3.03869 -0.00000 0.00010 -0.00004 0.00006 3.03875 D69 3.03869 0.00000 -0.00007 0.00002 -0.00005 3.03864 D70 -0.04879 -0.00000 -0.00012 0.00003 -0.00010 -0.04889 D71 0.09203 -0.00000 -0.00040 0.00004 -0.00036 0.09167 D72 -3.10782 0.00000 -0.00026 0.00012 -0.00013 -3.10795 D73 -3.06699 -0.00000 -0.00030 -0.00001 -0.00031 -3.06730 D74 0.01634 0.00000 -0.00015 0.00008 -0.00008 0.01627 D75 0.00485 -0.00000 -0.00009 -0.00010 -0.00019 0.00466 D76 3.13511 -0.00000 0.00000 -0.00006 -0.00006 3.13506 D77 -3.12800 -0.00000 -0.00011 -0.00007 -0.00018 -3.12818 D78 0.00226 -0.00000 -0.00002 -0.00003 -0.00004 0.00222 D79 -3.06882 -0.00001 -0.00102 -0.00046 -0.00148 -3.07030 D80 0.07323 -0.00001 -0.00100 -0.00044 -0.00144 0.07179 D81 0.08471 -0.00001 -0.00112 -0.00050 -0.00162 0.08309 D82 -3.05643 -0.00001 -0.00110 -0.00048 -0.00158 -3.05802 D83 -3.13836 -0.00000 -0.00001 0.00000 -0.00001 -3.13837 D84 0.00942 -0.00000 -0.00009 -0.00004 -0.00013 0.00929 D85 0.00278 -0.00000 -0.00003 -0.00002 -0.00004 0.00273 D86 -3.13262 -0.00000 -0.00011 -0.00006 -0.00017 -3.13279 D87 3.13860 0.00000 0.00001 -0.00000 0.00000 3.13860 D88 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 D89 -0.00255 0.00000 0.00002 0.00002 0.00004 -0.00251 D90 3.14046 0.00000 0.00002 0.00001 0.00003 3.14050 D91 -0.00099 0.00000 0.00002 -0.00000 0.00002 -0.00097 D92 -3.14062 -0.00000 -0.00002 -0.00000 -0.00002 -3.14064 D93 3.13453 0.00000 0.00010 0.00004 0.00014 3.13467 D94 -0.00510 0.00000 0.00006 0.00004 0.00010 -0.00500 D95 -0.00105 0.00000 -0.00001 0.00002 0.00001 -0.00104 D96 3.14128 0.00000 -0.00005 0.00003 -0.00001 3.14127 D97 3.13858 0.00000 0.00003 0.00002 0.00005 3.13863 D98 -0.00227 0.00000 -0.00000 0.00003 0.00003 -0.00224 D99 0.00127 -0.00000 0.00001 -0.00002 -0.00001 0.00126 D100 -3.14120 -0.00000 0.00001 -0.00001 -0.00000 -3.14120 D101 -3.14106 -0.00000 0.00004 -0.00003 0.00001 -3.14105 D102 -0.00035 0.00000 0.00004 -0.00002 0.00002 -0.00033 D103 0.00055 -0.00000 -0.00002 0.00000 -0.00001 0.00053 D104 3.14070 -0.00000 -0.00001 0.00001 -0.00001 3.14069 D105 -3.14016 -0.00000 -0.00001 -0.00001 -0.00002 -3.14019 D106 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00003 Item Value Threshold Converged? Maximum Force 0.000021 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.006077 0.000006 NO RMS Displacement 0.001006 0.000004 NO Predicted change in Energy=-4.179981D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230506 5.336093 7.762232 2 9 0 -0.209234 7.361147 1.454033 3 9 0 3.032016 10.099516 4.841033 4 8 0 2.782087 5.893576 5.091174 5 1 0 1.836930 5.708294 5.034737 6 7 0 4.851590 6.238551 1.504336 7 7 0 4.809662 8.239704 2.550208 8 7 0 4.710961 7.231444 3.444598 9 7 0 1.916505 7.709428 8.767752 10 7 0 -0.155730 9.187327 15.911655 11 6 0 4.895467 7.591750 1.406919 12 6 0 4.725271 6.050558 2.801659 13 6 0 4.463596 7.506687 4.834772 14 6 0 2.973980 7.286401 5.178661 15 6 0 2.075076 8.055053 4.161744 16 6 0 1.282228 7.346179 3.260177 17 6 0 0.549945 8.052947 2.323768 18 6 0 0.526906 9.446133 2.304491 19 6 0 1.349128 10.132979 3.171998 20 6 0 2.121613 9.440709 4.056090 21 6 0 2.622350 7.813711 6.505109 22 6 0 2.249164 7.098348 7.624908 23 6 0 1.777041 5.496731 9.375958 24 6 0 1.657564 6.838575 9.748940 25 6 0 1.271343 7.321090 11.080482 26 6 0 1.076228 6.441621 12.148450 27 6 0 0.708986 6.917556 13.393070 28 6 0 0.532532 8.290513 13.584824 29 6 0 0.727681 9.178917 12.523239 30 6 0 1.094400 8.692861 11.283151 31 6 0 0.152750 8.785855 14.869243 32 1 0 4.999995 8.112895 0.470009 33 1 0 4.644639 5.109483 3.317021 34 1 0 1.266436 6.267657 3.225856 35 1 0 -0.178381 9.939249 1.643345 36 1 0 2.639552 8.887217 6.627688 37 1 0 1.608839 4.623855 9.984362 38 1 0 1.214751 5.377989 12.019076 39 1 0 0.559945 6.234763 14.216357 40 1 0 0.590534 10.239281 12.676108 41 1 0 1.247172 9.369172 10.455461 42 1 0 4.746280 8.535881 5.020530 43 1 0 5.056698 6.838309 5.455775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060209 0.000000 3 F 5.644999 5.429193 0.000000 4 O 2.783807 4.932601 4.220777 0.000000 5 H 2.780767 4.442989 4.555061 0.964798 0.000000 6 N 6.844397 5.184081 5.417697 4.155389 4.672588 7 N 6.499862 5.211792 3.444823 4.008976 4.627965 8 N 5.327943 5.309190 3.604819 2.867344 3.620578 9 N 2.596610 7.624339 4.730328 4.190915 4.236303 10 N 9.324120 14.572598 11.556490 11.685990 11.592312 11 C 7.251207 5.110124 4.642680 4.574266 5.105205 12 C 5.598357 5.280443 4.839444 3.007073 3.666920 13 C 4.274131 5.769395 2.961793 2.344215 3.189605 14 C 3.321340 4.900131 2.833897 1.408701 1.950389 15 C 4.514468 3.609885 2.357329 2.456763 2.515175 16 C 5.020775 2.342400 3.625152 2.777081 2.477787 17 C 6.307335 1.345875 4.084819 4.159793 3.808291 18 C 7.041422 2.369039 3.624436 5.046989 4.810597 19 C 6.697551 3.614270 2.370424 4.869203 4.825513 20 C 5.531295 4.065480 1.370765 3.753635 3.869072 21 C 2.805796 5.808275 2.856900 2.389905 2.685453 22 C 1.767696 6.647743 4.167711 2.855747 2.968362 23 C 1.683908 8.377245 6.582259 4.418934 4.346785 24 C 2.555920 8.518421 6.050653 4.883888 4.851125 25 C 3.983841 9.739724 7.053392 6.339712 6.282677 26 C 4.668346 10.810572 8.402597 7.281170 7.191755 27 C 6.043375 11.982508 9.415873 8.617874 8.520346 28 C 6.746427 12.188930 9.272205 9.107573 9.026255 29 C 6.300235 11.256528 8.073026 8.381505 8.327864 30 C 4.995548 10.004223 6.872693 7.001775 6.964314 31 C 8.168692 13.495506 10.515744 10.530400 10.441520 32 H 8.279929 5.354391 5.188975 5.585666 6.051763 33 H 5.063525 5.665757 5.461098 2.689149 3.345497 34 H 4.730323 2.551995 4.517656 2.432395 1.977474 35 H 8.026990 2.585228 4.534043 6.084354 5.784807 36 H 3.750332 6.100096 2.194500 3.367948 3.645167 37 H 2.414873 9.141371 7.646053 5.189604 5.072161 38 H 4.376555 10.843467 8.781774 7.121671 7.019771 39 H 6.727117 12.835002 10.437631 9.398047 9.284934 40 H 7.132807 11.612848 8.207848 9.012174 8.970724 41 H 4.948348 9.336969 5.936402 6.573530 6.567654 42 H 4.907616 6.217477 2.327203 3.293148 4.057064 43 H 3.945093 6.634556 3.887508 2.489841 3.438184 6 7 8 9 10 6 N 0.000000 7 N 2.258367 0.000000 8 N 2.184086 1.351394 0.000000 9 N 7.970910 6.878183 6.031038 0.000000 10 N 15.535101 14.285705 13.525445 7.583779 0.000000 11 C 1.357410 1.316934 2.077498 7.941657 15.441755 12 C 1.316945 2.205155 1.344644 6.799653 14.336509 13 C 3.584761 2.424110 1.438586 4.690107 12.118583 14 C 4.257237 3.344739 2.455015 3.765472 11.340448 15 C 4.250944 3.179482 2.853160 4.621678 12.013282 16 C 4.129184 3.707456 3.435606 5.555865 12.865358 17 C 4.740005 4.269817 4.386933 6.596243 13.653405 18 C 5.443503 4.456214 4.869395 6.835267 13.626734 19 C 5.496808 3.993295 4.449173 6.124375 12.863036 20 C 4.921182 3.306917 3.458251 5.023859 12.074971 21 C 5.697224 4.539499 3.750741 2.372476 9.903921 22 C 6.706211 5.797536 4.853159 1.337973 8.877923 23 C 8.483253 7.956856 6.840917 2.298998 7.750576 24 C 8.862016 7.982521 7.015861 1.337223 6.839863 25 C 10.280692 9.280579 8.375305 2.432234 5.372114 26 C 11.295652 10.454563 9.465312 3.707090 4.818541 27 C 12.608101 11.667531 10.727834 4.845486 3.498981 28 C 12.992420 11.834660 11.018397 5.045515 2.586914 29 C 12.127184 10.816933 10.103509 4.204329 3.501692 30 C 10.759430 9.501201 8.755465 2.823160 4.819789 31 C 14.394047 13.181189 12.398225 6.441873 1.158862 32 H 2.145932 2.092734 3.115876 8.861334 16.315034 33 H 2.145565 3.226999 2.126827 6.626680 14.081802 34 H 3.977160 4.110951 3.583502 5.763151 13.094905 35 H 6.246206 5.347094 5.872170 7.753568 14.288127 36 H 6.177158 4.664172 4.142992 2.547520 9.700294 37 H 9.221362 8.864891 7.693581 3.331000 7.685817 38 H 11.159163 10.524840 9.443540 4.061917 5.616177 39 H 13.416918 12.576920 11.586850 5.805359 3.479060 40 H 12.608367 11.150480 10.547311 4.840827 3.483142 41 H 10.144715 8.744144 8.106782 2.459902 5.636599 42 H 4.201480 2.488821 2.046061 4.767843 11.961216 43 H 4.001955 3.235314 2.078201 4.646381 11.916909 11 12 13 14 15 11 C 0.000000 12 C 2.085555 0.000000 13 C 3.455998 2.514425 0.000000 14 C 4.243982 3.200698 1.544585 0.000000 15 C 3.969674 3.590454 2.541397 1.559799 0.000000 16 C 4.068213 3.707211 3.553338 2.558550 1.394249 17 C 4.465072 4.655243 4.681902 3.822819 2.388343 18 C 4.829979 5.422487 5.065698 4.348961 2.789502 19 C 4.706364 5.310522 4.400242 3.843155 2.413374 20 C 4.258053 4.454857 3.135549 2.574439 1.390457 21 C 5.586400 4.609395 2.504890 1.470090 2.418495 22 C 6.775673 5.522020 3.585430 2.558290 3.597096 23 C 8.810180 7.226354 5.646226 4.717297 5.815657 24 C 8.980011 7.635216 5.698179 4.777128 5.733315 25 C 10.333700 9.059955 7.016682 6.142611 7.003830 26 C 11.458179 10.041461 8.130099 7.272762 8.209040 27 C 12.714125 11.360467 9.364221 8.528937 9.400930 28 C 12.954722 11.784443 9.624503 8.810930 9.551404 29 C 11.977567 10.967063 8.710105 7.910139 8.543603 30 C 10.639573 9.596911 7.371572 6.540317 7.216853 31 C 14.323178 13.191527 10.995921 10.203680 10.903209 32 H 1.077181 3.124948 4.439186 5.192228 4.710351 33 H 3.142142 1.075975 2.843050 3.315988 3.999074 34 H 4.269850 3.491506 3.787564 2.786933 2.173607 35 H 5.595585 6.364700 6.136001 5.428944 3.869185 36 H 5.832993 5.199553 2.906466 2.184979 2.663083 37 H 9.653126 7.958571 6.555810 5.661054 6.774465 38 H 11.448418 9.886196 8.167042 7.316297 8.345328 39 H 13.591168 12.152333 10.240626 9.413472 10.329778 40 H 12.350566 11.495486 9.162654 8.403096 8.914545 41 H 9.916925 9.038310 6.738425 5.929959 6.482531 42 H 3.737890 3.331766 1.083354 2.174225 2.846760 43 H 4.121517 2.788319 1.088184 2.148324 3.470598 16 17 18 19 20 16 C 0.000000 17 C 1.382975 0.000000 18 C 2.427685 1.393510 0.000000 19 C 2.788997 2.384265 1.378541 0.000000 20 C 2.392718 2.719736 2.368801 1.362934 0.000000 21 C 3.541765 4.672870 4.969998 4.255552 2.982542 22 C 4.477417 5.648070 6.065072 5.463282 4.270759 23 C 6.408438 7.600881 8.195502 7.756740 6.631341 24 C 6.519401 7.604913 7.968536 7.362363 6.276543 25 C 7.820353 8.816806 9.060244 8.393860 7.386327 26 C 8.936557 9.969840 10.306909 9.709648 8.693310 27 C 10.158142 11.128516 11.374684 10.734013 9.774509 28 C 10.394814 11.263575 11.339374 10.606057 9.728561 29 C 9.458899 10.262973 10.224213 9.420304 8.585115 30 C 8.137380 8.998693 9.028057 8.241943 7.337905 31 C 11.752396 12.573141 12.587651 11.835185 11.010429 32 H 4.711123 4.821095 5.015114 4.970947 4.786246 33 H 4.038793 5.139752 6.065268 6.009737 5.066695 34 H 1.079184 2.124708 3.390948 3.866582 3.389525 35 H 3.386965 2.133441 1.085222 2.169699 3.370438 36 H 3.944269 4.856561 4.844140 3.893444 2.680994 37 H 7.261707 8.459588 9.132654 8.765055 7.655680 38 H 8.977563 10.079502 10.554434 10.044837 8.985390 39 H 11.036069 12.030776 12.337201 11.738686 10.767912 40 H 9.874626 10.580768 10.402095 9.534929 8.791282 41 H 7.474346 8.266983 8.183094 7.324113 6.459235 42 H 4.063728 5.011484 5.099857 4.184307 2.939002 43 H 4.396044 5.620999 6.103307 5.460454 4.164892 21 22 23 24 25 21 C 0.000000 22 C 1.380203 0.000000 23 C 3.784801 2.419557 0.000000 24 C 3.521952 2.220132 1.397833 0.000000 25 C 4.796033 3.598158 2.547434 1.467989 0.000000 26 C 6.010026 4.719057 3.011755 2.500634 1.397172 27 C 7.204725 5.972983 4.392798 3.766393 2.413949 28 C 7.397097 6.315748 5.202746 4.252978 2.785202 29 C 6.455342 5.535099 4.956312 3.746814 2.414257 30 C 5.092860 4.154358 3.783997 2.471706 1.397905 31 C 8.775120 7.728067 6.605516 5.681009 4.213253 32 H 6.493469 7.732332 9.825868 9.944562 11.274393 33 H 4.643964 5.315240 6.714446 7.299449 8.748809 34 H 3.870696 4.583390 6.219229 6.559692 7.924955 35 H 5.999896 7.052857 9.129783 8.870487 9.900304 36 H 1.080619 2.084922 4.448855 3.860499 4.914481 37 H 4.827793 3.478528 1.077200 2.227731 2.930949 38 H 6.190146 4.830979 2.704874 2.735491 2.158657 39 H 8.136949 6.859041 5.045342 4.639738 3.394098 40 H 6.934904 6.175041 5.898353 4.612121 3.394902 41 H 4.462718 3.764659 4.054859 2.659231 2.141465 42 H 2.690090 3.883925 6.084617 5.897362 7.090411 43 H 2.824635 3.557388 5.284299 5.475891 6.797009 26 27 28 29 30 26 C 0.000000 27 C 1.382194 0.000000 28 C 2.403576 1.397468 0.000000 29 C 2.784733 2.422955 1.397966 0.000000 30 C 2.411877 2.784243 2.403181 1.381503 0.000000 31 C 3.708229 2.445205 1.428052 2.447198 3.708829 32 H 12.432823 13.669203 13.855979 12.832359 11.511476 33 H 9.617810 10.967463 11.508959 10.800801 9.428893 34 H 8.926317 10.203204 10.580113 9.757409 8.416129 35 H 11.142920 12.164460 12.075705 10.944000 9.803026 36 H 6.237285 7.305960 7.293650 6.204664 4.909033 37 H 2.875974 4.205959 5.250347 5.288755 4.302129 38 H 1.080388 2.124599 3.376356 3.865031 3.397711 39 H 2.141396 1.079916 2.150742 3.400415 3.864141 40 H 3.864782 3.400283 2.151006 1.080070 2.141407 41 H 3.386146 3.863886 3.386315 2.140508 1.079725 42 H 8.286281 9.434943 9.547932 8.535413 7.251296 43 H 7.797012 9.050389 9.415860 8.612078 7.286802 31 32 33 34 35 31 C 0.000000 32 H 15.208110 0.000000 33 H 12.928519 4.153582 0.000000 34 H 11.964535 4.993902 3.572384 0.000000 35 H 13.280224 5.614967 7.027756 4.251167 0.000000 36 H 8.609163 6.639901 5.408527 4.507772 5.821614 37 H 6.580616 10.686265 7.342026 6.963959 10.050877 38 H 4.567806 12.457477 9.357456 8.838264 11.419356 39 H 2.664608 14.567207 11.693866 11.013234 13.128174 40 H 2.667198 13.151187 11.416790 10.273165 11.063594 41 H 4.584702 10.741097 8.980259 7.866827 8.944863 42 H 10.870150 4.577175 3.827856 4.524932 6.134093 43 H 10.791433 5.146421 2.780809 4.434441 7.180285 36 37 38 39 40 36 H 0.000000 37 H 5.523213 0.000000 38 H 6.588763 2.205467 0.000000 39 H 8.303504 4.648116 2.447627 0.000000 40 H 6.527629 6.309949 4.945048 4.290625 0.000000 41 H 4.101567 4.782339 4.286663 4.943797 2.473770 42 H 2.672956 7.055999 8.451250 10.362614 8.875791 43 H 3.378461 6.107343 7.744031 9.865742 9.145843 41 42 43 41 H 0.000000 42 H 6.517408 0.000000 43 H 6.776033 1.779762 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356381 0.0584803 0.0557138 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7821991298 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7469870484 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= 0.000993 -0.000634 0.000317 Rot= 1.000000 0.000011 -0.000004 -0.000040 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.33D-15 for 2680. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2925 926. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 966. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1928 1812. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998511 A.U. after 8 cycles NFock= 8 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 0.000014429 0.000004639 -0.000001515 2 9 -0.000007159 0.000001440 -0.000000213 3 9 -0.000005613 0.000003599 0.000004466 4 8 0.000011512 0.000035917 -0.000024240 5 1 -0.000012547 -0.000001621 0.000005595 6 7 -0.000025249 0.000004057 0.000001939 7 7 -0.000019570 0.000006678 0.000002429 8 7 0.000001064 0.000007921 0.000001157 9 7 -0.000004914 -0.000003792 0.000005214 10 7 0.000005371 -0.000003376 -0.000001582 11 6 0.000025417 -0.000014339 0.000004451 12 6 0.000009365 -0.000003040 -0.000007474 13 6 0.000009873 0.000001266 -0.000005697 14 6 0.000002911 -0.000047599 0.000015735 15 6 -0.000009001 0.000025884 -0.000017906 16 6 -0.000005256 -0.000012378 0.000005087 17 6 0.000010274 0.000007609 0.000009072 18 6 -0.000003717 -0.000003657 -0.000003604 19 6 -0.000003759 0.000001804 -0.000005828 20 6 0.000004963 -0.000012607 0.000009081 21 6 -0.000000270 0.000014256 -0.000003803 22 6 -0.000008892 -0.000002174 -0.000005216 23 6 -0.000011014 -0.000001792 0.000017144 24 6 0.000007144 -0.000001006 -0.000008826 25 6 0.000003751 -0.000002955 0.000000002 26 6 -0.000004807 0.000003800 0.000006091 27 6 0.000004681 -0.000002940 -0.000006749 28 6 0.000001856 0.000001122 0.000003953 29 6 0.000002762 -0.000006688 -0.000000451 30 6 0.000005554 0.000003377 0.000003809 31 6 -0.000000220 0.000004578 0.000002561 32 1 -0.000002829 0.000000887 -0.000000224 33 1 -0.000001687 -0.000002272 -0.000003624 34 1 0.000000018 0.000001032 -0.000000300 35 1 0.000001470 0.000003694 0.000001673 36 1 0.000003664 -0.000000939 -0.000001819 37 1 0.000001999 -0.000000091 -0.000001482 38 1 -0.000001546 -0.000000594 -0.000000223 39 1 0.000001470 -0.000000508 0.000002084 40 1 0.000002602 0.000001094 0.000001827 41 1 0.000001931 -0.000000923 -0.000000225 42 1 -0.000004604 -0.000005036 -0.000002357 43 1 -0.000001426 -0.000004330 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047599 RMS 0.000009131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032556 RMS 0.000005118 Search for a local minimum. Step number 13 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 DE= -3.99D-08 DEPred=-4.18D-08 R= 9.55D-01 Trust test= 9.55D-01 RLast= 3.37D-03 DXMaxT set to 1.61D-01 ITU= 0 0 0 0 0 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00171 0.00516 0.00920 0.01212 0.01242 Eigenvalues --- 0.01247 0.01487 0.01633 0.01726 0.01834 Eigenvalues --- 0.01851 0.01883 0.02076 0.02118 0.02123 Eigenvalues --- 0.02154 0.02178 0.02182 0.02188 0.02202 Eigenvalues --- 0.02223 0.02225 0.02253 0.02258 0.02266 Eigenvalues --- 0.02281 0.02299 0.02335 0.02360 0.02478 Eigenvalues --- 0.02513 0.02543 0.02562 0.03344 0.04184 Eigenvalues --- 0.05278 0.05577 0.05934 0.06917 0.07808 Eigenvalues --- 0.08106 0.08257 0.09279 0.12130 0.12760 Eigenvalues --- 0.15761 0.15927 0.15993 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16052 0.16076 0.16090 Eigenvalues --- 0.16271 0.17099 0.21040 0.22025 0.22065 Eigenvalues --- 0.22981 0.23239 0.23596 0.23669 0.23760 Eigenvalues --- 0.24033 0.24306 0.24753 0.24960 0.24990 Eigenvalues --- 0.25077 0.25225 0.25781 0.25853 0.26364 Eigenvalues --- 0.27507 0.28199 0.31392 0.33623 0.34898 Eigenvalues --- 0.35087 0.35448 0.35488 0.35767 0.35802 Eigenvalues --- 0.35876 0.35904 0.35958 0.36004 0.36167 Eigenvalues --- 0.36325 0.36406 0.36983 0.38241 0.38761 Eigenvalues --- 0.40668 0.41319 0.42191 0.42855 0.42972 Eigenvalues --- 0.44503 0.44700 0.45382 0.46118 0.46392 Eigenvalues --- 0.47024 0.47271 0.47318 0.47363 0.49205 Eigenvalues --- 0.49363 0.51253 0.52232 0.52485 0.52800 Eigenvalues --- 0.54233 0.54301 0.54743 0.56194 0.57012 Eigenvalues --- 0.61037 0.68965 1.28795 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-7.66411753D-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: 1.60932 -0.08834 -0.52098 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00091331 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34046 -0.00000 -0.00006 0.00000 -0.00005 3.34041 R2 3.18212 0.00001 -0.00003 0.00002 -0.00001 3.18211 R3 2.54334 0.00000 0.00002 0.00000 0.00002 2.54336 R4 2.59037 0.00000 -0.00003 0.00000 -0.00003 2.59034 R5 1.82320 0.00001 0.00000 0.00001 0.00001 1.82321 R6 2.66206 -0.00003 0.00003 -0.00005 -0.00002 2.66204 R7 2.56513 -0.00001 0.00001 -0.00001 -0.00000 2.56513 R8 2.48867 -0.00001 0.00002 -0.00000 0.00002 2.48868 R9 2.55376 -0.00000 0.00000 0.00000 0.00001 2.55377 R10 2.48864 0.00000 -0.00000 0.00000 0.00000 2.48865 R11 2.54101 0.00001 -0.00001 0.00000 -0.00001 2.54100 R12 2.71853 -0.00001 0.00001 -0.00000 0.00000 2.71854 R13 2.52840 0.00000 0.00002 0.00000 0.00002 2.52843 R14 2.52699 -0.00000 -0.00001 0.00000 -0.00000 2.52698 R15 2.18993 -0.00000 -0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 -0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 0.00000 0.00000 -0.00000 0.00000 2.03330 R18 2.91884 0.00000 0.00005 0.00000 0.00006 2.91890 R19 2.04724 -0.00001 0.00001 -0.00001 0.00000 2.04724 R20 2.05637 0.00000 0.00000 0.00000 0.00000 2.05637 R21 2.94759 0.00001 -0.00005 0.00003 -0.00002 2.94758 R22 2.77807 0.00001 -0.00003 0.00001 -0.00002 2.77805 R23 2.63475 -0.00000 0.00001 -0.00001 -0.00000 2.63475 R24 2.62758 -0.00001 -0.00001 -0.00001 -0.00001 2.62757 R25 2.61344 -0.00000 0.00001 -0.00000 0.00000 2.61345 R26 2.03936 -0.00000 0.00001 -0.00000 0.00000 2.03937 R27 2.63335 -0.00000 -0.00002 0.00000 -0.00002 2.63333 R28 2.60507 -0.00000 0.00001 -0.00000 0.00001 2.60507 R29 2.05077 -0.00000 0.00001 -0.00000 0.00000 2.05077 R30 2.57557 0.00001 0.00001 0.00000 0.00002 2.57559 R31 2.60821 0.00001 -0.00002 0.00001 -0.00000 2.60820 R32 2.04207 -0.00000 0.00001 -0.00001 0.00000 2.04208 R33 2.64152 -0.00000 0.00004 -0.00001 0.00003 2.64155 R34 2.03561 -0.00000 0.00001 -0.00000 0.00000 2.03561 R35 2.77410 0.00000 -0.00001 0.00001 0.00000 2.77410 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64166 0.00000 -0.00000 0.00000 0.00000 2.64166 R38 2.61197 -0.00000 0.00000 -0.00000 -0.00000 2.61197 R39 2.04164 -0.00000 -0.00000 -0.00000 -0.00000 2.04163 R40 2.64083 0.00000 -0.00001 0.00000 -0.00001 2.64083 R41 2.04075 0.00000 0.00000 -0.00000 0.00000 2.04075 R42 2.64177 -0.00000 -0.00000 -0.00000 -0.00000 2.64177 R43 2.69863 0.00000 0.00001 -0.00000 0.00001 2.69864 R44 2.61066 -0.00000 0.00000 -0.00000 0.00000 2.61067 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 0.00000 -0.00000 -0.00000 -0.00000 2.04038 A1 1.55298 0.00001 0.00000 0.00002 0.00002 1.55300 A2 1.90388 -0.00000 -0.00000 -0.00000 -0.00001 1.90387 A3 1.78862 -0.00000 -0.00001 0.00001 0.00000 1.78862 A4 1.78466 -0.00001 0.00000 0.00001 0.00002 1.78467 A5 1.91558 0.00000 -0.00000 -0.00001 -0.00001 1.91557 A6 2.10524 -0.00000 0.00001 0.00001 0.00002 2.10527 A7 2.25482 0.00000 -0.00004 0.00000 -0.00004 2.25478 A8 1.95784 0.00001 -0.00001 0.00002 0.00001 1.95785 A9 2.01095 0.00001 0.00000 -0.00002 -0.00001 2.01094 A10 2.15060 -0.00000 -0.00002 0.00001 -0.00000 2.15060 A11 2.12160 -0.00000 0.00001 0.00001 0.00002 2.12162 A12 1.92483 -0.00000 0.00000 0.00000 0.00000 1.92483 A13 2.21915 -0.00000 0.00000 -0.00000 -0.00000 2.21915 A14 2.13920 0.00000 -0.00000 0.00000 0.00000 2.13920 A15 1.93231 0.00000 0.00002 0.00000 0.00002 1.93233 A16 1.87821 -0.00000 0.00001 -0.00000 0.00001 1.87821 A17 1.91796 0.00000 -0.00002 0.00001 -0.00001 1.91796 A18 1.92726 -0.00000 -0.00000 -0.00000 -0.00000 1.92725 A19 1.88703 -0.00000 -0.00001 -0.00001 -0.00002 1.88701 A20 1.92137 0.00000 0.00000 0.00001 0.00001 1.92138 A21 1.83232 -0.00000 0.00003 -0.00002 0.00002 1.83234 A22 1.94791 -0.00001 0.00006 -0.00009 -0.00002 1.94789 A23 1.95854 0.00002 -0.00004 0.00006 0.00002 1.95856 A24 1.91809 0.00001 -0.00006 0.00002 -0.00004 1.91805 A25 1.96103 -0.00000 -0.00015 0.00004 -0.00011 1.96093 A26 1.84798 -0.00001 0.00015 -0.00002 0.00013 1.84811 A27 2.09294 -0.00002 0.00005 -0.00007 -0.00002 2.09292 A28 2.11921 0.00001 -0.00004 0.00005 0.00002 2.11923 A29 2.06754 0.00001 -0.00002 0.00002 0.00001 2.06755 A30 2.07043 -0.00001 0.00001 -0.00001 -0.00000 2.07043 A31 2.13767 0.00000 0.00004 -0.00001 0.00002 2.13770 A32 2.07311 0.00000 -0.00004 0.00003 -0.00002 2.07309 A33 2.06411 0.00000 -0.00002 0.00000 -0.00001 2.06410 A34 2.08936 -0.00000 0.00001 -0.00001 0.00000 2.08936 A35 2.12828 0.00000 0.00001 0.00001 0.00001 2.12829 A36 2.07095 -0.00000 -0.00002 0.00000 -0.00002 2.07093 A37 2.06401 0.00000 0.00002 0.00001 0.00002 2.06403 A38 2.14673 -0.00000 0.00000 -0.00001 -0.00001 2.14672 A39 2.08654 0.00000 0.00001 0.00000 0.00002 2.08656 A40 2.04617 0.00001 -0.00000 0.00003 0.00002 2.04619 A41 2.09875 -0.00000 0.00001 -0.00001 -0.00000 2.09875 A42 2.13707 -0.00000 -0.00001 -0.00001 -0.00002 2.13705 A43 2.22789 0.00002 -0.00002 0.00003 0.00001 2.22790 A44 2.04303 -0.00001 0.00005 -0.00003 0.00002 2.04305 A45 2.01215 -0.00001 -0.00003 -0.00000 -0.00003 2.01212 A46 1.96745 -0.00001 0.00002 -0.00002 -0.00001 1.96744 A47 2.19271 0.00001 0.00003 0.00001 0.00003 2.19274 A48 2.12176 -0.00000 -0.00003 0.00001 -0.00003 2.12174 A49 1.95013 -0.00001 0.00001 -0.00002 -0.00001 1.95012 A50 2.10135 0.00000 -0.00004 0.00001 -0.00003 2.10131 A51 2.23168 0.00000 0.00003 0.00001 0.00004 2.23172 A52 1.99634 0.00000 -0.00002 0.00000 -0.00002 1.99632 A53 2.09721 -0.00000 -0.00001 -0.00000 -0.00001 2.09720 A54 2.18958 0.00000 0.00004 -0.00000 0.00003 2.18961 A55 2.12137 0.00001 -0.00000 0.00001 0.00001 2.12138 A56 2.07985 -0.00000 0.00001 -0.00001 0.00000 2.07985 A57 2.08197 -0.00000 -0.00000 -0.00001 -0.00001 2.08196 A58 2.10442 0.00000 0.00000 0.00001 0.00001 2.10443 A59 2.10629 -0.00000 0.00001 -0.00000 0.00001 2.10630 A60 2.07246 -0.00000 -0.00001 -0.00000 -0.00002 2.07244 A61 2.08909 0.00000 -0.00000 0.00000 -0.00000 2.08909 A62 2.10069 0.00000 -0.00001 0.00000 -0.00000 2.10069 A63 2.09340 -0.00000 0.00001 -0.00000 0.00000 2.09341 A64 2.09732 -0.00000 0.00001 -0.00001 0.00000 2.09732 A65 2.09183 0.00000 -0.00000 0.00000 0.00000 2.09183 A66 2.09404 0.00000 -0.00001 0.00000 -0.00000 2.09404 A67 2.08876 0.00000 -0.00001 0.00001 0.00000 2.08876 A68 2.09289 -0.00000 0.00001 -0.00000 0.00000 2.09289 A69 2.10153 -0.00000 -0.00000 -0.00000 -0.00000 2.10153 A70 2.10481 0.00000 0.00000 0.00000 0.00000 2.10481 A71 2.07786 -0.00000 0.00001 -0.00001 0.00001 2.07787 A72 2.10051 0.00000 -0.00002 0.00000 -0.00001 2.10050 A73 3.14116 -0.00000 0.00005 -0.00005 0.00000 3.14116 A74 3.14128 0.00000 0.00066 -0.00041 0.00025 3.14153 D1 -0.00463 0.00001 -0.00024 0.00030 0.00007 -0.00456 D2 3.08336 0.00000 -0.00003 0.00015 0.00012 3.08348 D3 0.00002 -0.00001 0.00025 -0.00030 -0.00005 -0.00003 D4 3.13360 -0.00000 0.00019 -0.00008 0.00012 3.13371 D5 -2.85091 -0.00000 0.00027 -0.00013 0.00014 -2.85077 D6 -0.77378 -0.00000 0.00025 -0.00016 0.00010 -0.77368 D7 1.29733 -0.00001 0.00046 -0.00020 0.00025 1.29758 D8 0.00386 -0.00001 0.00024 -0.00038 -0.00014 0.00372 D9 3.13783 0.00000 -0.00001 0.00001 -0.00000 3.13783 D10 -0.01229 0.00001 -0.00018 0.00025 0.00007 -0.01222 D11 3.13208 0.00000 -0.00003 0.00010 0.00007 3.13214 D12 -0.01332 -0.00001 0.00007 -0.00016 -0.00010 -0.01342 D13 -3.03491 -0.00000 0.00030 -0.00015 0.00014 -3.03476 D14 0.00585 0.00001 -0.00019 0.00034 0.00015 0.00600 D15 -3.12826 -0.00000 0.00005 -0.00004 0.00001 -3.12825 D16 0.01697 -0.00000 0.00008 -0.00006 0.00002 0.01699 D17 -3.12724 0.00000 -0.00007 0.00008 0.00002 -3.12723 D18 3.02524 -0.00000 -0.00017 -0.00007 -0.00024 3.02500 D19 -0.11898 0.00000 -0.00032 0.00007 -0.00024 -0.11922 D20 1.75071 -0.00000 -0.00024 0.00003 -0.00022 1.75049 D21 -0.35699 0.00000 -0.00026 0.00003 -0.00023 -0.35722 D22 -2.44915 -0.00000 -0.00026 0.00002 -0.00024 -2.44938 D23 -1.24499 0.00000 0.00003 0.00004 0.00007 -1.24492 D24 2.93050 0.00000 0.00002 0.00005 0.00006 2.93056 D25 0.83834 -0.00000 0.00002 0.00003 0.00005 0.83840 D26 0.00812 -0.00000 0.00015 -0.00022 -0.00007 0.00805 D27 -3.08234 -0.00000 -0.00004 -0.00008 -0.00012 -3.08246 D28 -0.00825 0.00000 0.00004 -0.00001 0.00003 -0.00822 D29 -3.13930 0.00000 -0.00009 0.00007 -0.00002 -3.13932 D30 1.21208 -0.00001 0.00017 -0.00011 0.00006 1.21214 D31 -0.88496 0.00000 0.00011 -0.00001 0.00010 -0.88486 D32 -2.93778 0.00001 0.00006 -0.00002 0.00004 -2.93774 D33 -2.99279 -0.00001 0.00019 -0.00011 0.00008 -2.99271 D34 1.19335 0.00000 0.00013 -0.00001 0.00012 1.19347 D35 -0.85947 0.00001 0.00008 -0.00003 0.00005 -0.85941 D36 -0.88979 -0.00001 0.00019 -0.00011 0.00008 -0.88971 D37 -2.98683 0.00000 0.00013 -0.00001 0.00012 -2.98671 D38 1.24354 0.00001 0.00008 -0.00003 0.00005 1.24359 D39 -0.06812 0.00000 0.00000 -0.00003 -0.00003 -0.06815 D40 -3.11870 0.00000 0.00003 -0.00010 -0.00007 -3.11877 D41 1.95729 -0.00000 0.00004 -0.00009 -0.00005 1.95725 D42 -1.09329 -0.00000 0.00007 -0.00016 -0.00009 -1.09338 D43 -2.20402 -0.00001 -0.00008 -0.00004 -0.00012 -2.20415 D44 1.02858 -0.00001 -0.00005 -0.00011 -0.00016 1.02841 D45 0.09253 0.00000 -0.00002 0.00012 0.00010 0.09263 D46 -3.03143 0.00000 -0.00009 0.00012 0.00004 -3.03139 D47 -1.96755 0.00000 0.00006 0.00008 0.00014 -1.96741 D48 1.19168 0.00000 -0.00000 0.00008 0.00008 1.19176 D49 2.22164 -0.00000 0.00013 0.00004 0.00017 2.22181 D50 -0.90231 -0.00000 0.00006 0.00004 0.00010 -0.90221 D51 -3.08258 0.00000 -0.00007 0.00002 -0.00004 -3.08262 D52 -0.00931 -0.00000 0.00001 -0.00001 0.00000 -0.00930 D53 -0.02932 0.00000 -0.00009 0.00009 -0.00000 -0.02932 D54 3.04395 0.00000 -0.00002 0.00006 0.00004 3.04399 D55 0.04851 -0.00001 0.00009 -0.00011 -0.00002 0.04849 D56 3.13758 -0.00000 0.00009 -0.00003 0.00006 3.13764 D57 -3.00336 -0.00001 0.00012 -0.00017 -0.00006 -3.00341 D58 0.08571 -0.00000 0.00012 -0.00009 0.00002 0.08574 D59 3.13759 0.00000 -0.00002 0.00002 0.00000 3.13759 D60 -0.06186 -0.00000 0.00003 -0.00002 0.00000 -0.06185 D61 0.06175 0.00000 -0.00010 0.00005 -0.00004 0.06171 D62 -3.13770 0.00000 -0.00005 0.00001 -0.00004 -3.13774 D63 -3.10119 -0.00000 0.00007 -0.00010 -0.00003 -3.10122 D64 0.09747 -0.00000 0.00001 -0.00004 -0.00004 0.09743 D65 0.09907 -0.00000 0.00002 -0.00005 -0.00003 0.09904 D66 -2.98546 -0.00000 -0.00004 0.00001 -0.00004 -2.98550 D67 -0.04291 0.00000 -0.00000 0.00005 0.00005 -0.04286 D68 3.03875 0.00000 0.00006 -0.00000 0.00006 3.03881 D69 3.03864 0.00000 -0.00007 0.00010 0.00003 3.03868 D70 -0.04889 0.00000 -0.00007 0.00002 -0.00005 -0.04894 D71 0.09167 0.00001 -0.00034 0.00023 -0.00011 0.09156 D72 -3.10795 0.00000 -0.00012 0.00007 -0.00005 -3.10801 D73 -3.06730 0.00001 -0.00028 0.00023 -0.00005 -3.06734 D74 0.01627 0.00000 -0.00006 0.00007 0.00001 0.01628 D75 0.00466 0.00000 -0.00023 0.00025 0.00002 0.00468 D76 3.13506 0.00000 -0.00009 0.00016 0.00007 3.13513 D77 -3.12818 -0.00000 -0.00016 0.00000 -0.00016 -3.12834 D78 0.00222 -0.00000 -0.00002 -0.00008 -0.00010 0.00212 D79 -3.07030 -0.00001 -0.00124 -0.00022 -0.00145 -3.07175 D80 0.07179 -0.00001 -0.00121 -0.00020 -0.00141 0.07037 D81 0.08309 -0.00001 -0.00139 -0.00013 -0.00151 0.08157 D82 -3.05802 -0.00001 -0.00136 -0.00011 -0.00147 -3.05949 D83 -3.13837 0.00000 -0.00001 0.00001 -0.00000 -3.13837 D84 0.00929 -0.00000 -0.00011 -0.00000 -0.00012 0.00918 D85 0.00273 -0.00000 -0.00004 -0.00000 -0.00004 0.00269 D86 -3.13279 -0.00000 -0.00014 -0.00002 -0.00016 -3.13295 D87 3.13860 -0.00000 0.00001 -0.00001 -0.00000 3.13860 D88 -0.00158 -0.00000 0.00000 -0.00001 -0.00001 -0.00158 D89 -0.00251 0.00000 0.00004 -0.00000 0.00004 -0.00248 D90 3.14050 0.00000 0.00003 0.00000 0.00003 3.14053 D91 -0.00097 0.00000 0.00003 -0.00000 0.00003 -0.00095 D92 -3.14064 -0.00000 -0.00002 -0.00000 -0.00002 -3.14066 D93 3.13467 0.00000 0.00013 0.00001 0.00014 3.13481 D94 -0.00500 0.00000 0.00008 0.00001 0.00009 -0.00491 D95 -0.00104 -0.00000 -0.00001 0.00001 -0.00000 -0.00104 D96 3.14127 -0.00000 -0.00004 0.00002 -0.00003 3.14124 D97 3.13863 0.00000 0.00004 0.00001 0.00005 3.13868 D98 -0.00224 0.00000 0.00000 0.00002 0.00002 -0.00222 D99 0.00126 -0.00000 0.00001 -0.00001 -0.00000 0.00125 D100 -3.14120 0.00000 0.00000 -0.00000 0.00000 -3.14120 D101 -3.14105 0.00000 0.00004 -0.00002 0.00002 -3.14103 D102 -0.00033 0.00000 0.00004 -0.00001 0.00003 -0.00030 D103 0.00053 -0.00000 -0.00002 0.00001 -0.00001 0.00052 D104 3.14069 -0.00000 -0.00001 0.00000 -0.00001 3.14068 D105 -3.14019 -0.00000 -0.00002 -0.00000 -0.00002 -3.14020 D106 -0.00003 -0.00000 -0.00001 -0.00000 -0.00002 -0.00004 Item Value Threshold Converged? Maximum Force 0.000033 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.005455 0.000006 NO RMS Displacement 0.000913 0.000004 NO Predicted change in Energy=-3.336697D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230827 5.336062 7.762371 2 9 0 -0.208853 7.360332 1.453583 3 9 0 3.031190 10.099581 4.841038 4 8 0 2.782181 5.893572 5.091180 5 1 0 1.837064 5.708131 5.034523 6 7 0 4.851687 6.239066 1.504441 7 7 0 4.809385 8.240175 2.550360 8 7 0 4.711018 7.231878 3.444752 9 7 0 1.916469 7.709367 8.767798 10 7 0 -0.155343 9.187492 15.911761 11 6 0 4.895341 7.592273 1.407052 12 6 0 4.725530 6.051015 2.801781 13 6 0 4.463450 7.507000 4.834916 14 6 0 2.973814 7.286423 5.178665 15 6 0 2.074914 8.054859 4.161596 16 6 0 1.282370 7.345775 3.259929 17 6 0 0.550038 8.052353 2.323412 18 6 0 0.526645 9.445522 2.304104 19 6 0 1.348556 10.132579 3.171744 20 6 0 2.121124 9.440520 4.055941 21 6 0 2.622110 7.813690 6.505101 22 6 0 2.249172 7.098285 7.624954 23 6 0 1.777318 5.496674 9.376081 24 6 0 1.657650 6.838526 9.749027 25 6 0 1.271433 7.321070 11.080562 26 6 0 1.074766 6.441495 12.148160 27 6 0 0.707561 6.917469 13.392775 28 6 0 0.532678 8.290573 13.584895 29 6 0 0.729356 9.179083 12.523684 30 6 0 1.096033 8.692986 11.283598 31 6 0 0.152903 8.785961 14.869304 32 1 0 4.999691 8.113456 0.470141 33 1 0 4.645158 5.109907 3.317127 34 1 0 1.266809 6.267246 3.225627 35 1 0 -0.178647 9.938466 1.642834 36 1 0 2.639080 8.887203 6.627673 37 1 0 1.609380 4.623767 9.984515 38 1 0 1.211931 5.377726 12.018488 39 1 0 0.557299 6.234585 14.215765 40 1 0 0.593421 10.239563 12.676835 41 1 0 1.249966 9.369387 10.456198 42 1 0 4.745932 8.536233 5.020771 43 1 0 5.056597 6.838678 5.455939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060490 0.000000 3 F 5.644987 5.429200 0.000000 4 O 2.783895 4.932522 4.220793 0.000000 5 H 2.781123 4.442822 4.555020 0.964803 0.000000 6 N 6.844414 5.183520 5.417625 4.155347 4.672399 7 N 6.499838 5.211503 3.444789 4.008974 4.627851 8 N 5.327974 5.309085 3.604879 2.867438 3.620606 9 N 2.596590 7.624734 4.730241 4.190954 4.236578 10 N 9.324155 14.573273 11.556246 11.686058 11.592668 11 C 7.251221 5.109672 4.642619 4.574257 5.105055 12 C 5.598407 5.280159 4.839446 3.007115 3.666871 13 C 4.274058 5.769345 2.961905 2.344246 3.189620 14 C 3.321367 4.900109 2.833926 1.408692 1.950380 15 C 4.514615 3.609888 2.357328 2.456728 2.515095 16 C 5.021006 2.342401 3.625151 2.777014 2.477649 17 C 6.307580 1.345887 4.084813 4.159728 3.808140 18 C 7.041632 2.369042 3.624441 5.046938 4.810454 19 C 6.697674 3.614271 2.370419 4.869158 4.825383 20 C 5.531386 4.065494 1.370751 3.753606 3.868984 21 C 2.805792 5.808418 2.856878 2.389906 2.685568 22 C 1.767668 6.648036 4.167675 2.855774 2.968619 23 C 1.683902 8.377593 6.582216 4.419011 4.347116 24 C 2.555921 8.518833 6.050575 4.883959 4.851447 25 C 3.983853 9.740200 7.053263 6.339780 6.283001 26 C 4.668362 10.810454 8.402572 7.281240 7.191853 27 C 6.043396 11.982498 9.415801 8.617941 8.520485 28 C 6.746453 12.189502 9.272007 9.107639 9.026588 29 C 6.300263 11.257674 8.072720 8.381575 8.328389 30 C 4.995571 10.005393 6.872403 7.001846 6.964870 31 C 8.168725 13.496106 10.515525 10.530467 10.441856 32 H 8.279924 5.353810 5.188875 5.585628 6.051560 33 H 5.063629 5.665565 5.461139 2.689253 3.345552 34 H 4.730590 2.551971 4.517674 2.432338 1.977347 35 H 8.027230 2.585248 4.534039 6.084304 5.784667 36 H 3.750309 6.100267 2.194465 3.367955 3.645251 37 H 2.414846 9.141748 7.646008 5.189662 5.072485 38 H 4.376575 10.842812 8.781879 7.121754 7.019667 39 H 6.727134 12.834625 10.437617 9.398109 9.284943 40 H 7.132838 11.614431 8.207438 9.012240 8.971369 41 H 4.948384 9.338712 5.935989 6.573614 6.568413 42 H 4.907466 6.217513 2.327381 3.293165 4.057076 43 H 3.944929 6.634451 3.887656 2.489829 3.438186 6 7 8 9 10 6 N 0.000000 7 N 2.258357 0.000000 8 N 2.184094 1.351398 0.000000 9 N 7.970799 6.878028 6.030947 0.000000 10 N 15.534942 14.285411 13.525244 7.583763 0.000000 11 C 1.357409 1.316935 2.077517 7.941535 15.441526 12 C 1.316954 2.205146 1.344641 6.799582 14.336387 13 C 3.584751 2.424131 1.438589 4.689950 12.118326 14 C 4.257145 3.344690 2.455058 3.765466 11.340416 15 C 4.250652 3.179270 2.853105 4.621858 12.013463 16 C 4.128749 3.707193 3.435514 5.556159 12.865760 17 C 4.739505 4.269523 4.386837 6.596581 13.653912 18 C 5.443052 4.455937 4.869320 6.835582 13.627179 19 C 5.496478 3.993076 4.449129 6.124565 12.863239 20 C 4.920918 3.306713 3.458208 5.023980 12.075049 21 C 5.697109 4.539388 3.750704 2.372469 9.903879 22 C 6.706118 5.797423 4.853105 1.337985 8.877930 23 C 8.483254 7.956802 6.840921 2.298995 7.750640 24 C 8.861965 7.982410 7.015816 1.337222 6.839874 25 C 10.280614 9.280420 8.375219 2.432225 5.372123 26 C 11.295789 10.454683 9.465534 3.707129 4.818543 27 C 12.608191 11.667582 10.727986 4.845510 3.498985 28 C 12.992301 11.834430 11.018252 5.045503 2.586917 29 C 12.126872 10.816440 10.103081 4.204281 3.501690 30 C 10.759115 9.500709 8.755025 2.823095 4.819790 31 C 14.393916 13.180937 12.398064 6.441863 1.158861 32 H 2.145932 2.092746 3.115898 8.861189 16.314765 33 H 2.145572 3.226993 2.126826 6.626670 14.081773 34 H 3.976760 4.110752 3.583448 5.763456 13.095356 35 H 6.245716 5.346799 5.872082 7.753935 14.288694 36 H 6.177035 4.664048 4.142947 2.547470 9.700169 37 H 9.221355 8.864824 7.693562 3.331011 7.685967 38 H 11.159520 10.525243 9.444069 4.062007 5.616167 39 H 13.417136 12.577134 11.587178 5.805400 3.479069 40 H 12.607902 11.149772 10.546665 4.840756 3.483137 41 H 10.144223 8.743390 8.106060 2.459794 5.636590 42 H 4.201515 2.488896 2.046068 4.767577 11.960783 43 H 4.001981 3.235382 2.078198 4.646173 11.916605 11 12 13 14 15 11 C 0.000000 12 C 2.085565 0.000000 13 C 3.456016 2.514401 0.000000 14 C 4.243922 3.200675 1.544615 0.000000 15 C 3.969421 3.590300 2.541381 1.559790 0.000000 16 C 4.067858 3.706974 3.553287 2.558525 1.394248 17 C 4.464644 4.654989 4.681865 3.822801 2.388341 18 C 4.829569 5.422269 5.065699 4.348959 2.789508 19 C 4.706058 5.310367 4.400269 3.843149 2.413364 20 C 4.257806 4.454727 3.135569 2.574436 1.390451 21 C 5.586297 4.609336 2.504818 1.470081 2.418595 22 C 6.775584 5.521967 3.585302 2.558287 3.597256 23 C 8.810166 7.226387 5.646141 4.717320 5.815817 24 C 8.979940 7.635201 5.698058 4.777145 5.733495 25 C 10.333588 9.059913 7.016526 6.142612 7.004007 26 C 11.458293 10.041681 8.130315 7.272836 8.209046 27 C 12.714182 11.360633 9.364359 8.528988 9.400956 28 C 12.954548 11.784362 9.624297 8.810912 9.551577 29 C 11.977182 10.966750 8.709563 7.910060 8.543941 30 C 10.639194 9.596586 7.370995 6.540235 7.217224 31 C 14.322983 13.191435 10.995704 10.203658 10.903378 32 H 1.077183 3.124960 4.439212 5.192144 4.710053 33 H 3.142151 1.075976 2.843019 3.316013 3.999003 34 H 4.269561 3.491296 3.787521 2.786923 2.173621 35 H 5.595138 6.364463 6.135998 5.428944 3.869195 36 H 5.832875 5.199489 2.906418 2.184986 2.663196 37 H 9.653104 7.958586 6.555694 5.661061 6.774622 38 H 11.448768 9.886677 8.167613 7.316456 8.345210 39 H 13.591359 12.152649 10.240966 9.413558 10.329708 40 H 12.350007 11.494997 9.161863 8.402967 8.914991 41 H 9.916347 9.037767 6.737491 5.929818 6.483097 42 H 3.737960 3.331762 1.083355 2.174249 2.846795 43 H 4.121577 2.788292 1.088186 2.148335 3.470570 16 17 18 19 20 16 C 0.000000 17 C 1.382977 0.000000 18 C 2.427686 1.393500 0.000000 19 C 2.788984 2.384249 1.378545 0.000000 20 C 2.392717 2.719738 2.368822 1.362942 0.000000 21 C 3.541891 4.673004 4.970133 4.255638 2.982608 22 C 4.477656 5.648332 6.065317 5.463435 4.270868 23 C 6.408702 7.601174 8.195757 7.756884 6.631441 24 C 6.519704 7.605257 7.968845 7.362539 6.276657 25 C 7.820679 8.817190 9.060585 8.394041 7.386429 26 C 8.936524 9.969747 10.306796 9.709536 8.693274 27 C 10.158170 11.128502 11.374638 10.733931 9.774478 28 C 10.395172 11.264015 11.339761 10.606241 9.728644 29 C 9.459598 10.263879 10.225062 9.420793 8.585339 30 C 8.138117 8.999635 9.028943 8.242473 7.338163 31 C 11.752762 12.573595 12.588048 11.835365 11.010503 32 H 4.710703 4.820556 5.014575 4.970544 4.785939 33 H 4.038654 5.139598 6.065140 6.009656 5.066636 34 H 1.079186 2.124702 3.390941 3.866573 3.389533 35 H 3.386977 2.133446 1.085223 2.169699 3.370457 36 H 3.944408 4.856720 4.844310 3.893566 2.681090 37 H 7.261978 8.459899 9.132926 8.765209 7.655781 38 H 8.977223 10.078999 10.553949 10.044509 8.985270 39 H 11.035887 12.030477 12.336884 11.738434 10.767804 40 H 9.875565 10.582019 10.403293 9.535640 8.791596 41 H 7.475449 8.268415 8.184475 7.324988 6.459665 42 H 4.063744 5.011528 5.099948 4.184422 2.939091 43 H 4.395953 5.620926 6.103292 5.460486 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380202 0.000000 23 C 3.784807 2.419556 0.000000 24 C 3.521958 2.220149 1.397846 0.000000 25 C 4.796023 3.598170 2.547468 1.467990 0.000000 26 C 6.010100 4.719109 3.011758 2.500644 1.397174 27 C 7.204773 5.973024 4.392820 3.766404 2.413955 28 C 7.397069 6.315758 5.202799 4.252985 2.785208 29 C 6.455242 5.535080 4.956386 3.746819 2.414262 30 C 5.092750 4.154331 3.784069 2.471708 1.397906 31 C 8.775089 7.728079 6.605576 5.681021 4.213263 32 H 6.493343 7.732223 9.825834 9.944467 11.274254 33 H 4.643959 5.315240 6.714539 7.299498 8.748839 34 H 3.870824 4.583639 6.219525 6.560021 7.925311 35 H 6.000046 7.053133 9.130083 8.870850 9.900716 36 H 1.080621 2.084904 4.448828 3.860459 4.914412 37 H 4.827789 3.478520 1.077201 2.227766 2.931037 38 H 6.190311 4.831080 2.704833 2.735516 2.158665 39 H 8.137036 6.859096 5.045344 4.639748 3.394104 40 H 6.934749 6.175001 5.898439 4.612125 3.394906 41 H 4.462526 3.764606 4.054955 2.659240 2.141470 42 H 2.689968 3.883720 6.084433 5.897127 7.090122 43 H 2.824557 3.557198 5.284143 5.475715 6.796804 26 27 28 29 30 26 C 0.000000 27 C 1.382193 0.000000 28 C 2.403572 1.397465 0.000000 29 C 2.784728 2.422950 1.397963 0.000000 30 C 2.411872 2.784241 2.403180 1.381505 0.000000 31 C 3.708231 2.445209 1.428056 2.447198 3.708832 32 H 12.432884 13.669208 13.855770 12.831961 11.511092 33 H 9.618107 10.967709 11.508962 10.800574 9.428648 34 H 8.926300 10.203257 10.580512 9.758151 8.416903 35 H 11.142787 12.164411 12.076189 10.945045 9.804098 36 H 6.237335 7.305972 7.293548 6.204449 4.908804 37 H 2.875989 4.206018 5.250476 5.288925 4.302288 38 H 1.080386 2.124585 3.376343 3.865024 3.397711 39 H 2.141396 1.079918 2.150742 3.400413 3.864140 40 H 3.864778 3.400280 2.151005 1.080070 2.141409 41 H 3.386145 3.863883 3.386309 2.140502 1.079724 42 H 8.286439 9.435004 9.547570 8.534627 7.250472 43 H 7.797343 9.050618 9.415614 8.611361 7.286023 31 32 33 34 35 31 C 0.000000 32 H 15.207877 0.000000 33 H 12.928517 4.153592 0.000000 34 H 11.964946 4.993556 3.572261 0.000000 35 H 13.280727 5.614361 7.027612 4.251168 0.000000 36 H 8.609055 6.639756 5.408515 4.507906 5.821799 37 H 6.580757 10.686227 7.342094 6.964262 10.051204 38 H 4.567796 12.457755 9.358016 8.837910 11.418767 39 H 2.664615 14.567333 11.694264 11.013065 13.127793 40 H 2.667196 13.150625 11.416396 10.274146 11.065077 41 H 4.584696 10.740537 8.979802 7.867955 8.946517 42 H 10.869770 4.577266 3.827828 4.524946 6.134182 43 H 10.791181 5.146502 2.780728 4.434334 7.180267 36 37 38 39 40 36 H 0.000000 37 H 5.523184 0.000000 38 H 6.588936 2.205327 0.000000 39 H 8.303574 4.648127 2.447606 0.000000 40 H 6.527325 6.310145 4.945041 4.290624 0.000000 41 H 4.101188 4.782529 4.286672 4.943796 2.473760 42 H 2.672853 7.055785 8.451827 10.362922 8.874684 43 H 3.378433 6.107138 7.744862 9.866264 9.144797 41 42 43 41 H 0.000000 42 H 6.516118 0.000000 43 H 6.774771 1.779769 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356535 0.0584783 0.0557139 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7843094261 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7490969721 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= 0.001318 -0.000763 0.000417 Rot= 1.000000 0.000013 -0.000005 -0.000050 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 3.33D-15 for 2117. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1997 771. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1189. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2479 1690. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998515 A.U. after 7 cycles NFock= 7 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 0.000009888 -0.000004655 -0.000010013 2 9 -0.000003747 0.000005324 0.000003389 3 9 0.000001223 0.000005275 0.000007147 4 8 0.000010258 0.000028680 -0.000020118 5 1 -0.000007522 -0.000000633 0.000010466 6 7 -0.000008324 -0.000002089 0.000011949 7 7 -0.000002832 0.000014057 0.000006984 8 7 -0.000010286 0.000007403 -0.000004513 9 7 -0.000005563 -0.000006601 0.000001438 10 7 -0.000004152 -0.000003344 -0.000001616 11 6 0.000003003 -0.000016964 0.000011334 12 6 0.000006353 -0.000005786 -0.000020168 13 6 0.000007942 -0.000000399 -0.000008673 14 6 0.000017835 -0.000041515 0.000006473 15 6 -0.000012541 0.000025437 -0.000014000 16 6 -0.000006634 -0.000010565 0.000003138 17 6 0.000004022 -0.000001056 0.000004061 18 6 -0.000001500 0.000002235 -0.000001070 19 6 0.000000768 -0.000000275 -0.000005385 20 6 -0.000008204 -0.000011483 0.000003454 21 6 -0.000005702 0.000013904 0.000003577 22 6 -0.000008907 0.000009534 0.000001886 23 6 -0.000006797 0.000004057 0.000021616 24 6 0.000006045 -0.000004872 -0.000014401 25 6 0.000002586 -0.000005623 0.000001195 26 6 -0.000002996 0.000004212 0.000005607 27 6 0.000003657 -0.000005483 -0.000007105 28 6 -0.000007276 0.000003680 0.000006792 29 6 0.000002567 -0.000006722 -0.000003260 30 6 0.000004922 0.000005501 0.000005496 31 6 0.000018602 0.000003922 0.000002147 32 1 -0.000002541 0.000001294 0.000001989 33 1 -0.000003580 -0.000002096 -0.000004036 34 1 0.000002026 0.000003412 -0.000001019 35 1 0.000001966 0.000002211 0.000001690 36 1 0.000004102 -0.000002331 -0.000004271 37 1 0.000002013 0.000000762 -0.000001448 38 1 -0.000000813 -0.000000070 -0.000000001 39 1 0.000001240 0.000000120 0.000001421 40 1 0.000002341 0.000000566 0.000001808 41 1 0.000002242 -0.000001658 -0.000000521 42 1 -0.000004750 -0.000004836 -0.000002378 43 1 -0.000000932 -0.000002529 -0.000001060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041515 RMS 0.000008545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027452 RMS 0.000004739 Search for a local minimum. Step number 14 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 DE= -3.53D-08 DEPred=-3.34D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 3.09D-03 DXMaxT set to 1.61D-01 ITU= 0 0 0 0 0 0 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00137 0.00515 0.00844 0.01137 0.01237 Eigenvalues --- 0.01254 0.01490 0.01634 0.01767 0.01836 Eigenvalues --- 0.01853 0.01894 0.02074 0.02118 0.02123 Eigenvalues --- 0.02149 0.02178 0.02182 0.02188 0.02205 Eigenvalues --- 0.02223 0.02225 0.02253 0.02258 0.02266 Eigenvalues --- 0.02281 0.02305 0.02357 0.02382 0.02461 Eigenvalues --- 0.02529 0.02546 0.02571 0.03543 0.04448 Eigenvalues --- 0.05308 0.05578 0.06485 0.06873 0.07884 Eigenvalues --- 0.08137 0.08277 0.09258 0.12140 0.12771 Eigenvalues --- 0.15806 0.15937 0.15981 0.16000 0.16002 Eigenvalues --- 0.16003 0.16009 0.16043 0.16078 0.16208 Eigenvalues --- 0.16269 0.17453 0.20638 0.22039 0.22318 Eigenvalues --- 0.22985 0.23067 0.23417 0.23638 0.23776 Eigenvalues --- 0.24037 0.24244 0.24903 0.24965 0.25015 Eigenvalues --- 0.25057 0.25290 0.25824 0.25866 0.26589 Eigenvalues --- 0.28064 0.28561 0.31878 0.33762 0.34894 Eigenvalues --- 0.35210 0.35444 0.35492 0.35772 0.35811 Eigenvalues --- 0.35875 0.35897 0.35954 0.36023 0.36194 Eigenvalues --- 0.36326 0.36423 0.37298 0.38391 0.39044 Eigenvalues --- 0.41092 0.41318 0.41933 0.42220 0.42945 Eigenvalues --- 0.44327 0.44789 0.45291 0.46123 0.46479 Eigenvalues --- 0.47070 0.47169 0.47289 0.47383 0.49215 Eigenvalues --- 0.49448 0.50965 0.52236 0.52550 0.53182 Eigenvalues --- 0.54108 0.54306 0.54778 0.56664 0.57106 Eigenvalues --- 0.60958 0.72281 1.28789 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-6.27525088D-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: 2.47816 -1.47816 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00131939 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34041 0.00001 -0.00008 0.00002 -0.00006 3.34035 R2 3.18211 0.00001 -0.00002 0.00003 0.00001 3.18213 R3 2.54336 -0.00000 0.00003 -0.00000 0.00003 2.54339 R4 2.59034 0.00001 -0.00004 0.00001 -0.00003 2.59031 R5 1.82321 0.00001 0.00001 0.00000 0.00001 1.82323 R6 2.66204 -0.00003 -0.00003 -0.00006 -0.00008 2.66196 R7 2.56513 -0.00000 -0.00000 -0.00000 -0.00001 2.56513 R8 2.48868 -0.00002 0.00003 -0.00002 0.00000 2.48869 R9 2.55377 -0.00001 0.00001 -0.00001 0.00000 2.55378 R10 2.48865 0.00000 0.00000 -0.00000 0.00000 2.48865 R11 2.54100 0.00001 -0.00001 0.00001 0.00000 2.54101 R12 2.71854 -0.00001 0.00001 -0.00002 -0.00001 2.71852 R13 2.52843 -0.00000 0.00003 -0.00001 0.00002 2.52845 R14 2.52698 -0.00000 -0.00000 -0.00000 -0.00000 2.52698 R15 2.18993 -0.00000 -0.00000 0.00000 -0.00000 2.18993 R16 2.03558 -0.00000 0.00001 -0.00000 0.00000 2.03558 R17 2.03330 0.00000 0.00000 0.00000 0.00001 2.03331 R18 2.91890 -0.00000 0.00008 -0.00003 0.00005 2.91895 R19 2.04724 -0.00001 0.00000 -0.00001 -0.00000 2.04724 R20 2.05637 0.00000 0.00000 0.00000 0.00001 2.05638 R21 2.94758 0.00002 -0.00003 0.00008 0.00006 2.94763 R22 2.77805 0.00001 -0.00002 0.00001 -0.00001 2.77804 R23 2.63475 0.00000 -0.00000 0.00000 -0.00000 2.63475 R24 2.62757 -0.00001 -0.00002 -0.00001 -0.00003 2.62754 R25 2.61345 -0.00000 0.00001 -0.00000 0.00000 2.61345 R26 2.03937 -0.00000 0.00001 -0.00001 -0.00000 2.03936 R27 2.63333 0.00000 -0.00003 0.00000 -0.00002 2.63331 R28 2.60507 -0.00000 0.00001 -0.00001 0.00000 2.60507 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57559 0.00000 0.00002 0.00000 0.00002 2.57561 R31 2.60820 0.00001 -0.00000 0.00002 0.00001 2.60821 R32 2.04208 -0.00000 0.00001 -0.00001 -0.00000 2.04208 R33 2.64155 -0.00001 0.00004 -0.00002 0.00002 2.64156 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77410 0.00001 0.00001 0.00000 0.00001 2.77411 R36 2.64028 0.00000 0.00001 -0.00000 0.00001 2.64028 R37 2.64166 0.00000 0.00000 -0.00000 -0.00000 2.64166 R38 2.61197 -0.00000 -0.00000 -0.00000 -0.00000 2.61196 R39 2.04163 -0.00000 -0.00001 0.00000 -0.00001 2.04163 R40 2.64083 0.00000 -0.00001 0.00001 -0.00000 2.64082 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64177 -0.00000 -0.00001 -0.00000 -0.00001 2.64176 R43 2.69864 -0.00000 0.00001 -0.00001 0.00001 2.69864 R44 2.61067 -0.00000 0.00001 -0.00000 0.00001 2.61067 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 -0.00000 -0.00000 0.00000 -0.00000 2.04038 A1 1.55300 0.00000 0.00003 -0.00001 0.00002 1.55302 A2 1.90387 -0.00000 -0.00001 0.00000 -0.00001 1.90386 A3 1.78862 -0.00000 0.00001 0.00000 0.00001 1.78863 A4 1.78467 -0.00001 0.00003 -0.00003 -0.00001 1.78467 A5 1.91557 0.00001 -0.00002 0.00003 0.00001 1.91558 A6 2.10527 -0.00001 0.00003 -0.00002 0.00001 2.10528 A7 2.25478 0.00000 -0.00006 0.00001 -0.00005 2.25473 A8 1.95785 0.00000 0.00001 -0.00000 0.00001 1.95786 A9 2.01094 0.00001 -0.00002 0.00002 0.00000 2.01094 A10 2.15060 -0.00000 -0.00000 0.00000 0.00000 2.15060 A11 2.12162 -0.00001 0.00002 -0.00003 -0.00000 2.12162 A12 1.92483 -0.00000 0.00001 -0.00002 -0.00001 1.92482 A13 2.21915 -0.00000 -0.00001 -0.00000 -0.00001 2.21914 A14 2.13920 0.00000 0.00000 0.00002 0.00002 2.13922 A15 1.93233 -0.00000 0.00003 -0.00002 0.00001 1.93234 A16 1.87821 0.00000 0.00001 0.00001 0.00002 1.87823 A17 1.91796 0.00000 -0.00001 -0.00000 -0.00002 1.91794 A18 1.92725 -0.00000 -0.00001 -0.00001 -0.00001 1.92724 A19 1.88701 -0.00000 -0.00003 0.00000 -0.00003 1.88698 A20 1.92138 0.00000 0.00001 0.00002 0.00003 1.92141 A21 1.83234 -0.00001 0.00002 -0.00003 -0.00001 1.83233 A22 1.94789 -0.00000 -0.00003 0.00000 -0.00003 1.94786 A23 1.95856 0.00001 0.00003 0.00004 0.00007 1.95863 A24 1.91805 0.00001 -0.00006 0.00000 -0.00005 1.91800 A25 1.96093 0.00001 -0.00016 0.00006 -0.00010 1.96083 A26 1.84811 -0.00001 0.00019 -0.00007 0.00011 1.84822 A27 2.09292 -0.00001 -0.00003 -0.00003 -0.00006 2.09286 A28 2.11923 0.00000 0.00002 0.00001 0.00003 2.11926 A29 2.06755 0.00001 0.00001 0.00002 0.00003 2.06759 A30 2.07043 -0.00001 -0.00001 -0.00001 -0.00002 2.07041 A31 2.13770 0.00000 0.00003 -0.00001 0.00002 2.13771 A32 2.07309 0.00000 -0.00002 0.00002 -0.00000 2.07309 A33 2.06410 0.00000 -0.00002 0.00001 -0.00001 2.06409 A34 2.08936 -0.00000 0.00000 -0.00002 -0.00001 2.08935 A35 2.12829 0.00000 0.00002 0.00000 0.00002 2.12831 A36 2.07093 0.00000 -0.00002 -0.00000 -0.00002 2.07091 A37 2.06403 0.00000 0.00003 0.00000 0.00004 2.06407 A38 2.14672 -0.00000 -0.00001 -0.00000 -0.00001 2.14671 A39 2.08656 -0.00000 0.00002 0.00001 0.00003 2.08660 A40 2.04619 0.00000 0.00003 0.00001 0.00004 2.04624 A41 2.09875 -0.00000 -0.00000 -0.00000 -0.00001 2.09874 A42 2.13705 -0.00000 -0.00003 -0.00001 -0.00004 2.13701 A43 2.22790 0.00000 0.00001 -0.00001 0.00000 2.22790 A44 2.04305 -0.00001 0.00003 -0.00002 0.00001 2.04306 A45 2.01212 0.00000 -0.00004 0.00003 -0.00001 2.01211 A46 1.96744 -0.00000 -0.00001 0.00000 -0.00001 1.96744 A47 2.19274 -0.00000 0.00005 -0.00003 0.00002 2.19276 A48 2.12174 0.00000 -0.00004 0.00003 -0.00001 2.12173 A49 1.95012 -0.00000 -0.00001 -0.00001 -0.00002 1.95010 A50 2.10131 0.00000 -0.00005 -0.00000 -0.00005 2.10126 A51 2.23172 0.00000 0.00006 0.00001 0.00007 2.23179 A52 1.99632 0.00000 -0.00003 0.00002 -0.00001 1.99632 A53 2.09720 -0.00000 -0.00002 -0.00001 -0.00003 2.09717 A54 2.18961 -0.00000 0.00005 -0.00001 0.00004 2.18965 A55 2.12138 0.00001 0.00001 0.00001 0.00003 2.12140 A56 2.07985 -0.00000 0.00000 -0.00001 -0.00001 2.07984 A57 2.08196 -0.00000 -0.00002 -0.00001 -0.00002 2.08194 A58 2.10443 0.00000 0.00001 0.00000 0.00001 2.10444 A59 2.10630 -0.00000 0.00002 -0.00000 0.00001 2.10631 A60 2.07244 -0.00000 -0.00003 -0.00000 -0.00003 2.07242 A61 2.08909 0.00000 -0.00000 0.00000 0.00000 2.08909 A62 2.10069 0.00000 -0.00000 0.00000 0.00000 2.10069 A63 2.09341 -0.00000 0.00000 -0.00001 -0.00000 2.09340 A64 2.09732 -0.00000 0.00000 -0.00001 -0.00001 2.09731 A65 2.09183 0.00000 0.00000 0.00000 0.00001 2.09184 A66 2.09404 0.00000 -0.00000 0.00001 0.00000 2.09404 A67 2.08876 0.00000 0.00000 0.00001 0.00001 2.08877 A68 2.09289 -0.00000 0.00000 -0.00001 -0.00001 2.09289 A69 2.10153 -0.00000 -0.00000 0.00000 -0.00000 2.10153 A70 2.10481 0.00000 0.00001 0.00000 0.00001 2.10482 A71 2.07787 -0.00000 0.00001 -0.00001 -0.00000 2.07787 A72 2.10050 0.00000 -0.00002 0.00001 -0.00001 2.10049 A73 3.14116 -0.00000 0.00000 -0.00002 -0.00002 3.14114 A74 3.14153 -0.00001 0.00037 -0.00038 -0.00001 3.14152 D1 -0.00456 0.00000 0.00010 -0.00015 -0.00005 -0.00461 D2 3.08348 0.00000 0.00017 -0.00017 0.00000 3.08348 D3 -0.00003 -0.00000 -0.00007 0.00016 0.00009 0.00006 D4 3.13371 0.00000 0.00017 0.00007 0.00025 3.13396 D5 -2.85077 -0.00001 0.00021 -0.00052 -0.00031 -2.85107 D6 -0.77368 -0.00000 0.00014 -0.00053 -0.00039 -0.77408 D7 1.29758 -0.00001 0.00037 -0.00060 -0.00022 1.29736 D8 0.00372 -0.00000 -0.00021 0.00024 0.00004 0.00376 D9 3.13783 0.00000 -0.00000 -0.00002 -0.00002 3.13781 D10 -0.01222 0.00000 0.00010 -0.00013 -0.00003 -0.01225 D11 3.13214 0.00000 0.00010 -0.00010 0.00001 3.13215 D12 -0.01342 -0.00000 -0.00015 0.00015 0.00001 -0.01342 D13 -3.03476 -0.00000 0.00021 0.00003 0.00024 -3.03453 D14 0.00600 0.00000 0.00022 -0.00025 -0.00003 0.00597 D15 -3.12825 -0.00000 0.00002 0.00001 0.00003 -3.12822 D16 0.01699 -0.00000 0.00003 -0.00001 0.00002 0.01701 D17 -3.12723 0.00000 0.00003 -0.00004 -0.00002 -3.12724 D18 3.02500 -0.00000 -0.00036 0.00012 -0.00023 3.02476 D19 -0.11922 0.00000 -0.00036 0.00009 -0.00027 -0.11949 D20 1.75049 0.00000 -0.00032 0.00016 -0.00017 1.75032 D21 -0.35722 0.00000 -0.00034 0.00017 -0.00017 -0.35738 D22 -2.44938 0.00000 -0.00035 0.00015 -0.00021 -2.44959 D23 -1.24492 -0.00000 0.00011 0.00000 0.00011 -1.24481 D24 2.93056 0.00000 0.00009 0.00002 0.00011 2.93067 D25 0.83840 -0.00000 0.00008 -0.00001 0.00007 0.83847 D26 0.00805 -0.00000 -0.00010 0.00009 -0.00001 0.00804 D27 -3.08246 0.00000 -0.00018 0.00012 -0.00006 -3.08252 D28 -0.00822 0.00000 0.00005 0.00003 0.00008 -0.00814 D29 -3.13932 0.00000 -0.00003 -0.00002 -0.00005 -3.13937 D30 1.21214 -0.00000 0.00009 -0.00014 -0.00004 1.21210 D31 -0.88486 -0.00000 0.00015 -0.00013 0.00003 -0.88484 D32 -2.93774 0.00000 0.00005 -0.00008 -0.00002 -2.93776 D33 -2.99271 -0.00000 0.00012 -0.00014 -0.00002 -2.99273 D34 1.19347 -0.00000 0.00018 -0.00013 0.00005 1.19352 D35 -0.85941 0.00000 0.00008 -0.00008 0.00000 -0.85941 D36 -0.88971 -0.00000 0.00011 -0.00013 -0.00001 -0.88972 D37 -2.98671 -0.00000 0.00017 -0.00011 0.00006 -2.98666 D38 1.24359 0.00001 0.00007 -0.00006 0.00001 1.24360 D39 -0.06815 0.00000 -0.00004 0.00001 -0.00004 -0.06819 D40 -3.11877 -0.00000 -0.00011 0.00004 -0.00006 -3.11884 D41 1.95725 -0.00001 -0.00007 -0.00003 -0.00010 1.95715 D42 -1.09338 -0.00001 -0.00013 0.00001 -0.00013 -1.09350 D43 -2.20415 -0.00000 -0.00018 0.00000 -0.00018 -2.20433 D44 1.02841 -0.00000 -0.00024 0.00004 -0.00020 1.02821 D45 0.09263 0.00000 0.00015 -0.00006 0.00009 0.09272 D46 -3.03139 0.00000 0.00005 0.00001 0.00006 -3.03133 D47 -1.96741 0.00000 0.00021 -0.00009 0.00012 -1.96729 D48 1.19176 0.00000 0.00011 -0.00002 0.00009 1.19185 D49 2.22181 -0.00000 0.00025 -0.00008 0.00017 2.22197 D50 -0.90221 -0.00000 0.00015 -0.00001 0.00014 -0.90207 D51 -3.08262 0.00000 -0.00006 0.00008 0.00001 -3.08261 D52 -0.00930 -0.00000 0.00000 0.00001 0.00001 -0.00929 D53 -0.02932 0.00000 -0.00000 0.00004 0.00004 -0.02928 D54 3.04399 0.00000 0.00006 -0.00002 0.00004 3.04403 D55 0.04849 -0.00000 -0.00003 -0.00005 -0.00008 0.04842 D56 3.13764 -0.00000 0.00009 -0.00017 -0.00008 3.13757 D57 -3.00341 -0.00000 -0.00008 -0.00001 -0.00010 -3.00351 D58 0.08574 -0.00000 0.00004 -0.00013 -0.00010 0.08564 D59 3.13759 0.00000 0.00000 -0.00002 -0.00002 3.13757 D60 -0.06185 0.00000 0.00000 0.00005 0.00006 -0.06180 D61 0.06171 0.00000 -0.00006 0.00004 -0.00002 0.06169 D62 -3.13774 0.00000 -0.00006 0.00011 0.00005 -3.13768 D63 -3.10122 -0.00000 -0.00005 0.00002 -0.00003 -3.10125 D64 0.09743 -0.00000 -0.00005 -0.00001 -0.00007 0.09736 D65 0.09904 -0.00000 -0.00004 -0.00006 -0.00010 0.09894 D66 -2.98550 -0.00000 -0.00005 -0.00009 -0.00014 -2.98564 D67 -0.04286 0.00000 0.00008 -0.00003 0.00005 -0.04281 D68 3.03881 -0.00000 0.00009 0.00000 0.00009 3.03890 D69 3.03868 0.00000 0.00005 0.00001 0.00005 3.03873 D70 -0.04894 0.00000 -0.00008 0.00013 0.00005 -0.04889 D71 0.09156 0.00001 -0.00016 0.00017 0.00001 0.09157 D72 -3.10801 0.00000 -0.00008 0.00014 0.00006 -3.10795 D73 -3.06734 0.00001 -0.00007 0.00010 0.00003 -3.06731 D74 0.01628 0.00000 0.00001 0.00007 0.00008 0.01636 D75 0.00468 0.00000 0.00003 -0.00015 -0.00012 0.00456 D76 3.13513 0.00000 0.00011 -0.00009 0.00002 3.13515 D77 -3.12834 -0.00000 -0.00023 -0.00005 -0.00029 -3.12863 D78 0.00212 -0.00000 -0.00015 0.00000 -0.00015 0.00197 D79 -3.07175 -0.00001 -0.00215 -0.00012 -0.00227 -3.07402 D80 0.07037 -0.00001 -0.00209 -0.00012 -0.00221 0.06816 D81 0.08157 -0.00001 -0.00224 -0.00018 -0.00242 0.07916 D82 -3.05949 -0.00001 -0.00218 -0.00018 -0.00236 -3.06185 D83 -3.13837 0.00000 -0.00000 0.00000 -0.00000 -3.13837 D84 0.00918 -0.00000 -0.00017 -0.00001 -0.00018 0.00900 D85 0.00269 -0.00000 -0.00006 0.00000 -0.00006 0.00263 D86 -3.13295 -0.00000 -0.00023 -0.00000 -0.00024 -3.13319 D87 3.13860 -0.00000 -0.00001 -0.00000 -0.00001 3.13859 D88 -0.00158 -0.00000 -0.00001 -0.00000 -0.00001 -0.00160 D89 -0.00248 0.00000 0.00005 -0.00000 0.00005 -0.00243 D90 3.14053 0.00000 0.00005 -0.00000 0.00005 3.14057 D91 -0.00095 -0.00000 0.00004 -0.00001 0.00003 -0.00092 D92 -3.14066 -0.00000 -0.00003 -0.00000 -0.00003 -3.14069 D93 3.13481 0.00000 0.00021 0.00000 0.00021 3.13501 D94 -0.00491 0.00000 0.00013 0.00001 0.00014 -0.00477 D95 -0.00104 0.00000 -0.00000 0.00001 0.00001 -0.00103 D96 3.14124 0.00000 -0.00004 0.00002 -0.00002 3.14122 D97 3.13868 0.00000 0.00007 0.00000 0.00007 3.13875 D98 -0.00222 0.00000 0.00003 0.00001 0.00004 -0.00218 D99 0.00125 -0.00000 -0.00001 -0.00001 -0.00002 0.00124 D100 -3.14120 -0.00000 0.00000 -0.00000 0.00000 -3.14120 D101 -3.14103 -0.00000 0.00003 -0.00002 0.00001 -3.14102 D102 -0.00030 -0.00000 0.00004 -0.00001 0.00003 -0.00027 D103 0.00052 0.00000 -0.00002 0.00000 -0.00001 0.00051 D104 3.14068 0.00000 -0.00001 0.00001 -0.00001 3.14068 D105 -3.14020 -0.00000 -0.00003 -0.00000 -0.00003 -3.14024 D106 -0.00004 -0.00000 -0.00002 -0.00000 -0.00002 -0.00007 Item Value Threshold Converged? Maximum Force 0.000027 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.007800 0.000006 NO RMS Displacement 0.001319 0.000004 NO Predicted change in Energy=-3.137640D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.231538 5.336066 7.762573 2 9 0 -0.208411 7.359282 1.453090 3 9 0 3.030020 10.099789 4.841101 4 8 0 2.782434 5.893657 5.091150 5 1 0 1.837349 5.707949 5.034719 6 7 0 4.851738 6.239559 1.504589 7 7 0 4.808997 8.240707 2.550414 8 7 0 4.711034 7.232420 3.444865 9 7 0 1.916389 7.709304 8.767847 10 7 0 -0.155330 9.187622 15.911767 11 6 0 4.894969 7.592771 1.407125 12 6 0 4.725790 6.051526 2.801954 13 6 0 4.463297 7.507499 4.834999 14 6 0 2.973674 7.286516 5.178675 15 6 0 2.074670 8.054694 4.161458 16 6 0 1.282517 7.345297 3.259696 17 6 0 0.550097 8.051601 2.323040 18 6 0 0.526272 9.444748 2.303621 19 6 0 1.347775 10.132101 3.171414 20 6 0 2.120408 9.440357 4.055818 21 6 0 2.621892 7.813729 6.505104 22 6 0 2.249278 7.098254 7.625028 23 6 0 1.778084 5.496607 9.376313 24 6 0 1.657876 6.838452 9.749145 25 6 0 1.271587 7.321017 11.080656 26 6 0 1.072607 6.441288 12.147702 27 6 0 0.705382 6.917307 13.392292 28 6 0 0.532770 8.290620 13.584954 29 6 0 0.731725 9.179280 12.524298 30 6 0 1.098412 8.693135 11.284231 31 6 0 0.152956 8.786065 14.869334 32 1 0 4.999072 8.113939 0.470176 33 1 0 4.645771 5.110409 3.317344 34 1 0 1.267323 6.266763 3.225424 35 1 0 -0.178979 9.937457 1.642135 36 1 0 2.638527 8.887251 6.627636 37 1 0 1.610721 4.623642 9.984821 38 1 0 1.207804 5.377323 12.017594 39 1 0 0.553303 6.234287 14.214838 40 1 0 0.597542 10.239925 12.677864 41 1 0 1.254082 9.369666 10.457263 42 1 0 4.745476 8.536808 5.020873 43 1 0 5.056565 6.839316 5.456063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060902 0.000000 3 F 5.644965 5.429220 0.000000 4 O 2.784043 4.932413 4.220825 0.000000 5 H 2.781164 4.442983 4.555020 0.964810 0.000000 6 N 6.844276 5.182812 5.417781 4.155128 4.672362 7 N 6.499757 5.211085 3.445024 4.008858 4.627885 8 N 5.327914 5.308880 3.605148 2.867410 3.620734 9 N 2.596566 7.625153 4.730108 4.191026 4.236498 10 N 9.324215 14.573915 11.555871 11.686163 11.592631 11 C 7.251090 5.108926 4.642776 4.574039 5.105001 12 C 5.598296 5.279773 4.839648 3.006988 3.666930 13 C 4.273940 5.769240 2.962143 2.344227 3.189651 14 C 3.321377 4.900096 2.834014 1.408648 1.950341 15 C 4.514817 3.609891 2.357333 2.456692 2.515177 16 C 5.021310 2.342410 3.625167 2.776911 2.477792 17 C 6.307924 1.345902 4.084817 4.159626 3.808270 18 C 7.041972 2.369036 3.624450 5.046864 4.810560 19 C 6.697891 3.614260 2.370411 4.869091 4.825423 20 C 5.531509 4.065521 1.370735 3.753568 3.869010 21 C 2.805783 5.808613 2.856841 2.389919 2.685489 22 C 1.767637 6.648397 4.167615 2.855844 2.968558 23 C 1.683910 8.378137 6.582155 4.419161 4.347139 24 C 2.555919 8.519320 6.050453 4.884074 4.851398 25 C 3.983869 9.740733 7.053063 6.339889 6.282948 26 C 4.668404 10.810109 8.402530 7.281369 7.191464 27 C 6.043443 11.982274 9.415677 8.618059 8.520148 28 C 6.746505 12.190113 9.271694 9.107750 9.026552 29 C 6.300299 11.259125 8.072237 8.381671 8.328646 30 C 4.995594 10.006911 6.871950 7.001946 6.965182 31 C 8.168785 13.496737 10.515171 10.530577 10.441822 32 H 8.279788 5.352897 5.189004 5.585386 6.051474 33 H 5.063546 5.665329 5.461355 2.689217 3.345693 34 H 4.730923 2.551971 4.517698 2.432223 1.977562 35 H 8.027650 2.585264 4.534028 6.084242 5.784803 36 H 3.750285 6.100465 2.194361 3.367952 3.645166 37 H 2.414819 9.142396 7.645943 5.189785 5.072534 38 H 4.376636 10.841705 8.782039 7.121916 7.018988 39 H 6.727183 12.833862 10.437584 9.398230 9.284417 40 H 7.132871 11.616506 8.206791 9.012325 8.971822 41 H 4.948405 9.341074 5.935344 6.573710 6.569046 42 H 4.907296 6.217447 2.327663 3.293133 4.057073 43 H 3.944684 6.634315 3.887898 2.489800 3.438150 6 7 8 9 10 6 N 0.000000 7 N 2.258356 0.000000 8 N 2.184088 1.351400 0.000000 9 N 7.970655 6.877938 6.030887 0.000000 10 N 15.534754 14.285200 13.525087 7.583736 0.000000 11 C 1.357406 1.316937 2.077515 7.941394 15.441299 12 C 1.316957 2.205155 1.344642 6.799473 14.336235 13 C 3.584716 2.424135 1.438581 4.689857 12.118140 14 C 4.257012 3.344645 2.455086 3.765468 11.340376 15 C 4.250385 3.179089 2.853079 4.622030 12.013584 16 C 4.128244 3.706872 3.435369 5.556440 12.866098 17 C 4.738932 4.269155 4.386679 6.596928 13.654365 18 C 5.442549 4.455597 4.869196 6.835964 13.627632 19 C 5.496176 3.992877 4.449095 6.124813 12.863436 20 C 4.920777 3.306646 3.458265 5.024080 12.075032 21 C 5.696962 4.539308 3.750667 2.372476 9.903830 22 C 6.705962 5.797332 4.853041 1.337996 8.877931 23 C 8.483122 7.956721 6.840857 2.298997 7.750732 24 C 8.861835 7.982331 7.015763 1.337220 6.839900 25 C 10.280472 9.280309 8.375139 2.432206 5.372145 26 C 11.295945 10.454973 9.465908 3.707190 4.818544 27 C 12.608294 11.667791 10.728273 4.845543 3.498988 28 C 12.992134 11.834259 11.018126 5.045478 2.586920 29 C 12.126437 10.815888 10.102539 4.204187 3.501697 30 C 10.758666 9.500141 8.754450 2.822977 4.819801 31 C 14.393737 13.180740 12.397919 6.441837 1.158860 32 H 2.145931 2.092747 3.115897 8.861039 16.314515 33 H 2.145573 3.227009 2.126840 6.626594 14.081680 34 H 3.976185 4.110419 3.583266 5.763737 13.095750 35 H 6.245117 5.346385 5.871907 7.754418 14.289340 36 H 6.176908 4.663979 4.142920 2.547458 9.700049 37 H 9.221156 8.864679 7.693419 3.331031 7.686191 38 H 11.159972 10.525923 9.444877 4.062153 5.616146 39 H 13.417414 12.577577 11.587723 5.805462 3.479068 40 H 12.607267 11.148922 10.545813 4.840623 3.483144 41 H 10.143524 8.742438 8.105065 2.459590 5.636595 42 H 4.201536 2.488951 2.046074 4.767421 11.960478 43 H 4.001976 3.235426 2.078182 4.646019 11.916382 11 12 13 14 15 11 C 0.000000 12 C 2.085571 0.000000 13 C 3.456000 2.514365 0.000000 14 C 4.243791 3.200612 1.544644 0.000000 15 C 3.969107 3.590177 2.541381 1.559819 0.000000 16 C 4.067318 3.706684 3.553203 2.558505 1.394248 17 C 4.464005 4.654683 4.681786 3.822792 2.388329 18 C 4.828979 5.422015 5.065666 4.348986 2.789506 19 C 4.705688 5.310234 4.400288 3.843176 2.413335 20 C 4.257622 4.454702 3.135633 2.574472 1.390437 21 C 5.586152 4.609238 2.504756 1.470074 2.418717 22 C 6.775437 5.521847 3.585195 2.558287 3.597440 23 C 8.810042 7.226279 5.646024 4.717348 5.816054 24 C 8.979814 7.635104 5.697968 4.777162 5.733690 25 C 10.333439 9.059803 7.016411 6.142611 7.004179 26 C 11.458462 10.041945 8.130757 7.272950 8.208977 27 C 12.714288 11.360832 9.364695 8.529065 9.400898 28 C 12.954354 11.784229 9.624138 8.810889 9.551722 29 C 11.976692 10.966284 8.708893 7.909935 8.544313 30 C 10.638697 9.596092 7.370263 6.540106 7.217657 31 C 14.322769 13.191292 10.995529 10.203625 10.903508 32 H 1.077185 3.124967 4.439201 5.191997 4.709693 33 H 3.142158 1.075979 2.842993 3.316007 3.998987 34 H 4.268996 3.490939 3.787401 2.786884 2.173630 35 H 5.594438 6.364150 6.135944 5.428981 3.869202 36 H 5.832748 5.199409 2.906381 2.184986 2.663291 37 H 9.652921 7.958398 6.555493 5.661058 6.774874 38 H 11.449256 9.887305 8.168571 7.316702 8.344977 39 H 13.591654 12.153064 10.241606 9.413693 10.329515 40 H 12.349286 11.494290 9.160826 8.402764 8.915509 41 H 9.915565 9.036956 6.736214 5.929587 6.483801 42 H 3.738012 3.331759 1.083353 2.174263 2.846794 43 H 4.121615 2.788247 1.088189 2.148341 3.470568 16 17 18 19 20 16 C 0.000000 17 C 1.382978 0.000000 18 C 2.427690 1.393486 0.000000 19 C 2.788966 2.384221 1.378545 0.000000 20 C 2.392728 2.719750 2.368857 1.362954 0.000000 21 C 3.542037 4.673177 4.970343 4.255786 2.982684 22 C 4.477921 5.648643 6.065654 5.463663 4.270985 23 C 6.409075 7.601619 8.196208 7.757174 6.631592 24 C 6.520025 7.605652 7.969262 7.362801 6.276768 25 C 7.821006 8.817605 9.061020 8.394291 7.386505 26 C 8.936328 9.969459 10.306561 9.709355 8.693152 27 C 10.158039 11.128301 11.374474 10.733774 9.774345 28 C 10.395514 11.264464 11.340218 10.606465 9.728665 29 C 9.460430 10.265005 10.226189 9.421456 8.585555 30 C 8.139025 9.000842 9.030151 8.243216 7.338444 31 C 11.753103 12.574047 12.588502 11.835571 11.010499 32 H 4.710097 4.819790 5.013832 4.970074 4.785700 33 H 4.038505 5.139435 6.065014 6.009614 5.066680 34 H 1.079185 2.124701 3.390938 3.866552 3.389544 35 H 3.387000 2.133457 1.085221 2.169691 3.370483 36 H 3.944542 4.856892 4.844536 3.893734 2.681160 37 H 7.262399 8.460421 9.133451 8.765545 7.655952 38 H 8.976597 10.078131 10.553185 10.044024 8.985042 39 H 11.035453 12.029859 12.336324 11.738030 10.767562 40 H 9.876738 10.583638 10.404917 9.536617 8.791934 41 H 7.476888 8.270337 8.186405 7.326233 6.460187 42 H 4.063685 5.011481 5.099951 4.184475 2.939169 43 H 4.395849 5.620830 6.103255 5.460512 4.164988 21 22 23 24 25 21 C 0.000000 22 C 1.380208 0.000000 23 C 3.784826 2.419565 0.000000 24 C 3.521973 2.220164 1.397856 0.000000 25 C 4.796015 3.598176 2.547508 1.467996 0.000000 26 C 6.010224 4.719189 3.011763 2.500671 1.397177 27 C 7.204855 5.973080 4.392853 3.766428 2.413965 28 C 7.397035 6.315763 5.202881 4.253009 2.785227 29 C 6.455088 5.535024 4.956486 3.746826 2.414269 30 C 5.092582 4.154263 3.784163 2.471707 1.397905 31 C 8.775045 7.728082 6.605668 5.681049 4.213286 32 H 6.493187 7.732069 9.825705 9.944331 11.274093 33 H 4.643903 5.315152 6.714453 7.299432 8.748766 34 H 3.870951 4.583899 6.219924 6.560358 7.925664 35 H 6.000297 7.053546 9.130649 8.871385 9.901292 36 H 1.080620 2.084902 4.448826 3.860450 4.914367 37 H 4.827790 3.478518 1.077201 2.227813 2.931160 38 H 6.190579 4.831244 2.704776 2.735567 2.158673 39 H 8.137179 6.859181 5.045353 4.639775 3.394114 40 H 6.934506 6.174907 5.898557 4.612127 3.394912 41 H 4.462220 3.764477 4.055073 2.659234 2.141469 42 H 2.689869 3.883564 6.084250 5.896969 7.089924 43 H 2.824465 3.557010 5.283907 5.475549 6.796628 26 27 28 29 30 26 C 0.000000 27 C 1.382191 0.000000 28 C 2.403570 1.397463 0.000000 29 C 2.784713 2.422937 1.397959 0.000000 30 C 2.411859 2.784234 2.403185 1.381508 0.000000 31 C 3.708237 2.445217 1.428060 2.447199 3.708839 32 H 12.433001 13.669264 13.855558 12.831488 11.510621 33 H 9.618417 10.967958 11.508880 10.800160 9.428200 34 H 8.926109 10.203146 10.580899 9.759031 8.417849 35 H 11.142559 12.164275 12.076820 10.946493 9.805615 36 H 6.237465 7.306045 7.293453 6.204176 4.908514 37 H 2.876014 4.206113 5.250682 5.289179 4.302522 38 H 1.080383 2.124564 3.376328 3.865007 3.397705 39 H 2.141396 1.079920 2.150739 3.400402 3.864134 40 H 3.864764 3.400268 2.150999 1.080072 2.141411 41 H 3.386136 3.863875 3.386308 2.140500 1.079724 42 H 8.286909 9.435348 9.547302 8.533719 7.249494 43 H 7.797973 9.051110 9.415406 8.610437 7.284996 31 32 33 34 35 31 C 0.000000 32 H 15.207641 0.000000 33 H 12.928430 4.153598 0.000000 34 H 11.965339 4.992935 3.572047 0.000000 35 H 13.281366 5.613459 7.027441 4.251186 0.000000 36 H 8.608942 6.639616 5.408474 4.508016 5.822070 37 H 6.580980 10.686046 7.341915 6.964713 10.051869 38 H 4.567784 12.458156 9.358697 8.837246 11.417887 39 H 2.664622 14.567556 11.694732 11.012634 13.127169 40 H 2.667191 13.149940 11.415752 10.275370 11.067149 41 H 4.584696 10.739819 8.979046 7.869414 8.948885 42 H 10.869478 4.577333 3.827814 4.524853 6.134163 43 H 10.790963 5.146556 2.780645 4.434177 7.180213 36 37 38 39 40 36 H 0.000000 37 H 5.523173 0.000000 38 H 6.589250 2.205117 0.000000 39 H 8.303735 4.648156 2.447578 0.000000 40 H 6.526913 6.310438 4.945025 4.290615 0.000000 41 H 4.100665 4.782796 4.286675 4.943790 2.473754 42 H 2.672776 7.055519 8.452904 10.363634 8.873301 43 H 3.378392 6.106776 7.746230 9.867197 9.143382 41 42 43 41 H 0.000000 42 H 6.514432 0.000000 43 H 6.773002 1.779789 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356698 0.0584764 0.0557141 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7870512946 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7518383957 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= 0.001987 -0.001084 0.000558 Rot= 1.000000 0.000018 -0.000006 -0.000074 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= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1218 919. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3284 1771. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998519 A.U. after 8 cycles NFock= 8 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 0.000013918 -0.000015636 -0.000009088 2 9 0.000000529 0.000009185 0.000009867 3 9 0.000010291 0.000006070 0.000010983 4 8 -0.000002792 0.000005038 -0.000010177 5 1 -0.000001087 -0.000000959 0.000009180 6 7 -0.000011158 -0.000006989 0.000011965 7 7 -0.000008039 0.000010615 0.000006818 8 7 -0.000016147 0.000004802 -0.000002204 9 7 -0.000001397 -0.000009604 -0.000007158 10 7 -0.000004721 -0.000001489 0.000001364 11 6 0.000011067 -0.000013664 0.000012292 12 6 0.000010154 -0.000003354 -0.000028660 13 6 0.000004505 -0.000002449 -0.000006568 14 6 0.000033403 -0.000012525 -0.000003469 15 6 -0.000012445 0.000013795 -0.000002721 16 6 -0.000008049 -0.000003531 -0.000000179 17 6 -0.000001119 -0.000012940 -0.000008487 18 6 0.000001272 0.000009845 0.000002904 19 6 0.000005384 -0.000002227 0.000000292 20 6 -0.000019709 -0.000006532 -0.000010265 21 6 -0.000013678 0.000007106 0.000009485 22 6 -0.000012942 0.000024924 0.000005824 23 6 -0.000010867 0.000009745 0.000015236 24 6 0.000009541 -0.000009394 -0.000011082 25 6 0.000001822 -0.000007259 0.000003490 26 6 -0.000001331 0.000002223 0.000003649 27 6 0.000003112 -0.000006983 -0.000004617 28 6 -0.000007587 0.000005662 0.000009468 29 6 0.000003103 -0.000003771 -0.000006110 30 6 0.000002453 0.000008127 0.000006853 31 6 0.000019693 -0.000000358 -0.000003646 32 1 -0.000003365 0.000000601 0.000002839 33 1 -0.000004512 0.000000739 -0.000004022 34 1 0.000003637 0.000003767 0.000001358 35 1 0.000000625 0.000000321 0.000001806 36 1 0.000003337 -0.000002543 -0.000005342 37 1 0.000001022 0.000001439 -0.000001520 38 1 -0.000000412 0.000000879 0.000000768 39 1 0.000001444 0.000000390 0.000000050 40 1 0.000002571 -0.000000329 0.000001235 41 1 0.000002107 -0.000002021 0.000000233 42 1 -0.000002909 -0.000002379 -0.000001703 43 1 -0.000000724 0.000001663 -0.000000939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033403 RMS 0.000008490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023394 RMS 0.000004663 Search for a local minimum. Step number 15 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 DE= -4.36D-08 DEPred=-3.14D-08 R= 1.39D+00 Trust test= 1.39D+00 RLast= 4.78D-03 DXMaxT set to 1.61D-01 ITU= 0 0 0 0 0 0 0 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00103 0.00519 0.00758 0.01075 0.01232 Eigenvalues --- 0.01255 0.01521 0.01631 0.01773 0.01836 Eigenvalues --- 0.01853 0.01898 0.02072 0.02118 0.02123 Eigenvalues --- 0.02143 0.02180 0.02182 0.02188 0.02208 Eigenvalues --- 0.02223 0.02225 0.02253 0.02258 0.02262 Eigenvalues --- 0.02285 0.02312 0.02335 0.02363 0.02468 Eigenvalues --- 0.02520 0.02547 0.02565 0.03751 0.04459 Eigenvalues --- 0.05298 0.05584 0.06500 0.06800 0.07889 Eigenvalues --- 0.08203 0.08377 0.09249 0.12134 0.12771 Eigenvalues --- 0.15822 0.15945 0.15971 0.16001 0.16002 Eigenvalues --- 0.16002 0.16010 0.16034 0.16082 0.16215 Eigenvalues --- 0.16280 0.18259 0.20210 0.22038 0.22531 Eigenvalues --- 0.22982 0.23080 0.23332 0.23635 0.23798 Eigenvalues --- 0.24033 0.24157 0.24940 0.24958 0.25025 Eigenvalues --- 0.25132 0.25376 0.25841 0.25982 0.27003 Eigenvalues --- 0.28149 0.29225 0.32523 0.33725 0.34870 Eigenvalues --- 0.35076 0.35439 0.35472 0.35734 0.35806 Eigenvalues --- 0.35875 0.35901 0.35951 0.36024 0.36166 Eigenvalues --- 0.36323 0.36419 0.37163 0.38466 0.39245 Eigenvalues --- 0.40991 0.41422 0.42197 0.42239 0.42948 Eigenvalues --- 0.44010 0.45081 0.45272 0.46123 0.46609 Eigenvalues --- 0.47120 0.47191 0.47308 0.47575 0.49253 Eigenvalues --- 0.49580 0.50985 0.52228 0.52535 0.53343 Eigenvalues --- 0.54263 0.54579 0.54850 0.56988 0.58628 Eigenvalues --- 0.60891 0.70633 1.28877 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-5.41512128D-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: 2.01043 -1.01043 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00129018 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34035 0.00001 -0.00006 0.00004 -0.00002 3.34033 R2 3.18213 0.00001 0.00001 0.00002 0.00003 3.18216 R3 2.54339 -0.00001 0.00003 -0.00002 0.00001 2.54340 R4 2.59031 0.00002 -0.00003 0.00002 -0.00001 2.59030 R5 1.82323 -0.00000 0.00001 0.00000 0.00001 1.82324 R6 2.66196 -0.00000 -0.00008 0.00001 -0.00007 2.66189 R7 2.56513 -0.00000 -0.00001 -0.00000 -0.00001 2.56511 R8 2.48869 -0.00002 0.00000 -0.00002 -0.00001 2.48868 R9 2.55378 -0.00001 0.00000 -0.00001 -0.00000 2.55377 R10 2.48865 -0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54101 0.00001 0.00000 0.00001 0.00001 2.54102 R12 2.71852 -0.00001 -0.00001 -0.00000 -0.00001 2.71851 R13 2.52845 -0.00001 0.00002 -0.00002 -0.00000 2.52844 R14 2.52698 0.00000 -0.00000 0.00000 -0.00000 2.52698 R15 2.18993 0.00000 -0.00000 0.00000 -0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03331 -0.00000 0.00001 -0.00001 0.00000 2.03331 R18 2.91895 -0.00001 0.00006 -0.00003 0.00003 2.91898 R19 2.04724 -0.00000 -0.00000 0.00001 0.00000 2.04724 R20 2.05638 -0.00000 0.00001 -0.00000 0.00000 2.05638 R21 2.94763 0.00001 0.00006 0.00002 0.00008 2.94771 R22 2.77804 0.00001 -0.00001 0.00000 -0.00001 2.77803 R23 2.63475 -0.00000 -0.00000 0.00000 0.00000 2.63475 R24 2.62754 -0.00000 -0.00003 -0.00001 -0.00004 2.62751 R25 2.61345 -0.00000 0.00000 -0.00000 0.00000 2.61345 R26 2.03936 -0.00000 -0.00000 -0.00001 -0.00001 2.03936 R27 2.63331 0.00001 -0.00003 0.00001 -0.00001 2.63330 R28 2.60507 -0.00000 0.00000 -0.00000 -0.00000 2.60507 R29 2.05077 -0.00000 -0.00000 -0.00000 -0.00000 2.05077 R30 2.57561 -0.00001 0.00002 -0.00001 0.00001 2.57562 R31 2.60821 -0.00000 0.00001 -0.00001 0.00001 2.60822 R32 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R33 2.64156 -0.00001 0.00002 -0.00002 0.00000 2.64156 R34 2.03561 -0.00000 -0.00000 -0.00000 -0.00000 2.03561 R35 2.77411 0.00001 0.00001 0.00001 0.00002 2.77413 R36 2.64028 0.00000 0.00001 -0.00000 0.00000 2.64028 R37 2.64166 0.00000 -0.00000 0.00001 0.00001 2.64167 R38 2.61196 -0.00000 -0.00000 -0.00000 -0.00001 2.61195 R39 2.04163 -0.00000 -0.00001 0.00000 -0.00001 2.04162 R40 2.64082 0.00000 -0.00000 0.00001 0.00000 2.64082 R41 2.04075 -0.00000 0.00000 -0.00000 0.00000 2.04076 R42 2.64176 0.00000 -0.00001 0.00000 -0.00001 2.64175 R43 2.69864 -0.00001 0.00001 -0.00001 -0.00000 2.69864 R44 2.61067 -0.00000 0.00001 -0.00001 -0.00000 2.61067 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 -0.00000 -0.00000 -0.00000 -0.00000 2.04038 A1 1.55302 -0.00000 0.00002 -0.00002 0.00000 1.55303 A2 1.90386 0.00000 -0.00001 0.00002 0.00002 1.90388 A3 1.78863 -0.00001 0.00001 -0.00001 -0.00000 1.78863 A4 1.78467 -0.00001 -0.00001 -0.00000 -0.00001 1.78466 A5 1.91558 0.00000 0.00001 -0.00001 -0.00000 1.91558 A6 2.10528 -0.00001 0.00001 -0.00002 -0.00001 2.10527 A7 2.25473 0.00001 -0.00005 0.00005 -0.00000 2.25472 A8 1.95786 0.00000 0.00001 -0.00001 0.00001 1.95786 A9 2.01094 0.00001 0.00000 0.00001 0.00001 2.01095 A10 2.15060 -0.00000 0.00000 0.00000 0.00000 2.15060 A11 2.12162 -0.00001 -0.00000 -0.00001 -0.00001 2.12160 A12 1.92482 0.00000 -0.00001 0.00001 0.00000 1.92482 A13 2.21914 -0.00000 -0.00001 -0.00001 -0.00002 2.21912 A14 2.13922 0.00000 0.00002 -0.00000 0.00002 2.13924 A15 1.93234 -0.00000 0.00001 0.00000 0.00001 1.93236 A16 1.87823 0.00000 0.00002 -0.00002 0.00000 1.87824 A17 1.91794 0.00000 -0.00002 0.00003 0.00001 1.91795 A18 1.92724 -0.00000 -0.00001 -0.00002 -0.00004 1.92720 A19 1.88698 0.00000 -0.00003 0.00002 -0.00001 1.88696 A20 1.92141 -0.00000 0.00003 -0.00001 0.00002 1.92144 A21 1.83233 -0.00001 -0.00001 0.00004 0.00003 1.83236 A22 1.94786 0.00001 -0.00003 0.00005 0.00002 1.94788 A23 1.95863 -0.00000 0.00007 -0.00002 0.00005 1.95869 A24 1.91800 0.00000 -0.00005 -0.00002 -0.00008 1.91792 A25 1.96083 0.00001 -0.00010 0.00006 -0.00004 1.96079 A26 1.84822 -0.00001 0.00011 -0.00010 0.00001 1.84823 A27 2.09286 0.00000 -0.00006 0.00003 -0.00003 2.09283 A28 2.11926 -0.00000 0.00003 -0.00005 -0.00002 2.11924 A29 2.06759 0.00000 0.00003 0.00001 0.00004 2.06763 A30 2.07041 -0.00000 -0.00002 -0.00001 -0.00003 2.07038 A31 2.13771 -0.00000 0.00002 -0.00002 -0.00000 2.13771 A32 2.07309 0.00001 -0.00000 0.00003 0.00003 2.07312 A33 2.06409 0.00000 -0.00001 0.00001 0.00000 2.06409 A34 2.08935 -0.00000 -0.00001 -0.00001 -0.00002 2.08933 A35 2.12831 -0.00000 0.00002 -0.00001 0.00002 2.12833 A36 2.07091 0.00000 -0.00002 0.00001 -0.00001 2.07090 A37 2.06407 -0.00000 0.00004 -0.00001 0.00003 2.06410 A38 2.14671 -0.00000 -0.00001 0.00000 -0.00001 2.14670 A39 2.08660 -0.00000 0.00004 -0.00001 0.00003 2.08662 A40 2.04624 -0.00000 0.00005 -0.00003 0.00002 2.04625 A41 2.09874 0.00000 -0.00001 0.00002 0.00002 2.09876 A42 2.13701 0.00000 -0.00004 0.00001 -0.00003 2.13698 A43 2.22790 -0.00000 0.00000 -0.00003 -0.00003 2.22787 A44 2.04306 -0.00000 0.00001 -0.00001 0.00000 2.04306 A45 2.01211 0.00001 -0.00001 0.00004 0.00003 2.01214 A46 1.96744 -0.00000 -0.00001 0.00001 0.00000 1.96744 A47 2.19276 -0.00001 0.00002 -0.00004 -0.00002 2.19274 A48 2.12173 0.00001 -0.00001 0.00003 0.00002 2.12175 A49 1.95010 -0.00000 -0.00002 0.00001 -0.00001 1.95009 A50 2.10126 0.00000 -0.00005 -0.00000 -0.00006 2.10121 A51 2.23179 0.00000 0.00007 -0.00000 0.00007 2.23186 A52 1.99632 0.00000 -0.00001 0.00001 0.00000 1.99632 A53 2.09717 -0.00000 -0.00003 -0.00000 -0.00003 2.09713 A54 2.18965 -0.00000 0.00004 -0.00001 0.00003 2.18968 A55 2.12140 0.00000 0.00003 0.00000 0.00003 2.12144 A56 2.07984 -0.00000 -0.00001 -0.00000 -0.00001 2.07984 A57 2.08194 -0.00000 -0.00002 -0.00000 -0.00002 2.08191 A58 2.10444 0.00000 0.00001 0.00000 0.00002 2.10446 A59 2.10631 0.00000 0.00001 0.00000 0.00002 2.10633 A60 2.07242 -0.00000 -0.00003 -0.00000 -0.00003 2.07239 A61 2.08909 0.00000 0.00000 0.00000 0.00001 2.08910 A62 2.10069 0.00000 0.00000 -0.00000 0.00000 2.10069 A63 2.09340 -0.00000 -0.00000 -0.00000 -0.00001 2.09340 A64 2.09731 -0.00000 -0.00001 -0.00000 -0.00002 2.09729 A65 2.09184 0.00000 0.00001 -0.00000 0.00001 2.09185 A66 2.09404 0.00000 0.00000 0.00001 0.00001 2.09405 A67 2.08877 0.00000 0.00001 0.00000 0.00001 2.08878 A68 2.09289 -0.00000 -0.00001 -0.00000 -0.00001 2.09288 A69 2.10153 -0.00000 -0.00000 0.00000 -0.00000 2.10153 A70 2.10482 0.00000 0.00001 0.00000 0.00001 2.10483 A71 2.07787 -0.00000 -0.00000 -0.00001 -0.00001 2.07786 A72 2.10049 0.00000 -0.00001 0.00001 -0.00000 2.10049 A73 3.14114 -0.00000 -0.00002 -0.00001 -0.00003 3.14111 A74 3.14152 -0.00001 -0.00001 -0.00004 -0.00005 3.14147 D1 -0.00461 0.00000 -0.00005 0.00016 0.00011 -0.00449 D2 3.08348 0.00000 0.00000 0.00005 0.00005 3.08353 D3 0.00006 -0.00000 0.00009 -0.00017 -0.00008 -0.00002 D4 3.13396 -0.00000 0.00025 -0.00004 0.00021 3.13417 D5 -2.85107 -0.00000 -0.00031 -0.00029 -0.00060 -2.85168 D6 -0.77408 -0.00000 -0.00040 -0.00027 -0.00067 -0.77474 D7 1.29736 -0.00001 -0.00022 -0.00038 -0.00060 1.29676 D8 0.00376 -0.00001 0.00004 -0.00016 -0.00012 0.00364 D9 3.13781 0.00000 -0.00002 0.00004 0.00001 3.13782 D10 -0.01225 0.00000 -0.00003 0.00008 0.00005 -0.01221 D11 3.13215 0.00000 0.00001 0.00004 0.00005 3.13220 D12 -0.01342 -0.00000 0.00001 -0.00010 -0.00010 -0.01351 D13 -3.03453 -0.00001 0.00024 -0.00023 0.00001 -3.03452 D14 0.00597 0.00001 -0.00003 0.00016 0.00014 0.00611 D15 -3.12822 -0.00000 0.00003 -0.00003 0.00001 -3.12821 D16 0.01701 -0.00000 0.00002 0.00002 0.00003 0.01704 D17 -3.12724 0.00000 -0.00002 0.00005 0.00003 -3.12721 D18 3.02476 0.00000 -0.00024 0.00015 -0.00008 3.02468 D19 -0.11949 0.00000 -0.00027 0.00019 -0.00009 -0.11958 D20 1.75032 0.00000 -0.00017 0.00009 -0.00007 1.75025 D21 -0.35738 0.00000 -0.00017 0.00013 -0.00004 -0.35742 D22 -2.44959 0.00000 -0.00021 0.00013 -0.00007 -2.44966 D23 -1.24481 -0.00000 0.00011 -0.00006 0.00005 -1.24475 D24 2.93067 0.00000 0.00011 -0.00002 0.00009 2.93076 D25 0.83847 -0.00000 0.00007 -0.00002 0.00005 0.83852 D26 0.00804 -0.00000 -0.00001 -0.00010 -0.00011 0.00793 D27 -3.08252 0.00000 -0.00006 0.00001 -0.00005 -3.08257 D28 -0.00814 -0.00000 0.00008 -0.00003 0.00005 -0.00809 D29 -3.13937 0.00000 -0.00005 0.00002 -0.00003 -3.13940 D30 1.21210 0.00000 -0.00004 0.00010 0.00006 1.21216 D31 -0.88484 -0.00000 0.00003 0.00003 0.00006 -0.88478 D32 -2.93776 0.00000 -0.00002 0.00014 0.00012 -2.93764 D33 -2.99273 -0.00000 -0.00002 0.00007 0.00004 -2.99269 D34 1.19352 -0.00000 0.00005 0.00000 0.00005 1.19357 D35 -0.85941 0.00000 0.00000 0.00011 0.00011 -0.85930 D36 -0.88972 -0.00000 -0.00001 0.00006 0.00004 -0.88968 D37 -2.98666 -0.00000 0.00006 -0.00001 0.00005 -2.98661 D38 1.24360 0.00000 0.00001 0.00010 0.00011 1.24371 D39 -0.06819 -0.00000 -0.00004 0.00007 0.00003 -0.06816 D40 -3.11884 -0.00000 -0.00006 0.00017 0.00011 -3.11873 D41 1.95715 -0.00000 -0.00010 0.00013 0.00003 1.95718 D42 -1.09350 -0.00000 -0.00013 0.00024 0.00011 -1.09340 D43 -2.20433 0.00000 -0.00018 0.00013 -0.00005 -2.20438 D44 1.02821 0.00000 -0.00021 0.00023 0.00002 1.02823 D45 0.09272 0.00000 0.00009 0.00007 0.00016 0.09287 D46 -3.03133 0.00000 0.00006 0.00011 0.00017 -3.03116 D47 -1.96729 0.00000 0.00012 -0.00001 0.00011 -1.96718 D48 1.19185 0.00000 0.00010 0.00003 0.00012 1.19197 D49 2.22197 -0.00000 0.00017 0.00005 0.00021 2.22219 D50 -0.90207 0.00000 0.00014 0.00009 0.00023 -0.90184 D51 -3.08261 0.00000 0.00001 0.00010 0.00011 -3.08250 D52 -0.00929 0.00000 0.00001 0.00006 0.00007 -0.00922 D53 -0.02928 0.00000 0.00004 -0.00001 0.00003 -0.02925 D54 3.04403 -0.00000 0.00004 -0.00005 -0.00001 3.04403 D55 0.04842 -0.00000 -0.00008 -0.00007 -0.00015 0.04827 D56 3.13757 -0.00000 -0.00008 -0.00012 -0.00019 3.13738 D57 -3.00351 -0.00000 -0.00010 0.00003 -0.00007 -3.00358 D58 0.08564 -0.00000 -0.00010 -0.00002 -0.00011 0.08553 D59 3.13757 0.00000 -0.00002 0.00007 0.00005 3.13763 D60 -0.06180 0.00000 0.00006 0.00000 0.00006 -0.06174 D61 0.06169 0.00000 -0.00002 0.00011 0.00009 0.06178 D62 -3.13768 0.00000 0.00006 0.00004 0.00010 -3.13759 D63 -3.10125 -0.00000 -0.00003 -0.00004 -0.00007 -3.10132 D64 0.09736 -0.00000 -0.00007 -0.00005 -0.00011 0.09725 D65 0.09894 -0.00000 -0.00010 0.00003 -0.00008 0.09886 D66 -2.98564 -0.00000 -0.00014 0.00002 -0.00012 -2.98576 D67 -0.04281 -0.00000 0.00005 -0.00005 0.00000 -0.04281 D68 3.03890 -0.00000 0.00009 -0.00004 0.00005 3.03895 D69 3.03873 0.00000 0.00005 -0.00000 0.00005 3.03878 D70 -0.04889 0.00000 0.00005 0.00004 0.00010 -0.04879 D71 0.09157 0.00001 0.00001 0.00018 0.00019 0.09176 D72 -3.10795 0.00000 0.00006 0.00006 0.00012 -3.10783 D73 -3.06731 0.00001 0.00003 0.00014 0.00018 -3.06713 D74 0.01636 0.00000 0.00008 0.00002 0.00011 0.01647 D75 0.00456 0.00000 -0.00012 0.00016 0.00004 0.00460 D76 3.13515 0.00000 0.00002 0.00010 0.00012 3.13528 D77 -3.12863 -0.00000 -0.00029 0.00001 -0.00028 -3.12890 D78 0.00197 -0.00000 -0.00015 -0.00004 -0.00019 0.00177 D79 -3.07402 -0.00000 -0.00229 -0.00005 -0.00234 -3.07636 D80 0.06816 -0.00000 -0.00223 -0.00004 -0.00228 0.06589 D81 0.07916 -0.00000 -0.00244 0.00002 -0.00243 0.07673 D82 -3.06185 -0.00000 -0.00238 0.00002 -0.00236 -3.06421 D83 -3.13837 0.00000 -0.00000 -0.00000 -0.00000 -3.13837 D84 0.00900 -0.00000 -0.00018 0.00000 -0.00018 0.00881 D85 0.00263 -0.00000 -0.00006 -0.00000 -0.00006 0.00257 D86 -3.13319 -0.00000 -0.00024 -0.00000 -0.00024 -3.13343 D87 3.13859 -0.00000 -0.00001 0.00000 -0.00000 3.13859 D88 -0.00160 -0.00000 -0.00001 -0.00000 -0.00002 -0.00161 D89 -0.00243 0.00000 0.00005 0.00001 0.00006 -0.00237 D90 3.14057 0.00000 0.00005 -0.00000 0.00005 3.14062 D91 -0.00092 -0.00000 0.00003 -0.00000 0.00003 -0.00089 D92 -3.14069 -0.00000 -0.00003 -0.00000 -0.00003 -3.14073 D93 3.13501 0.00000 0.00021 -0.00000 0.00021 3.13522 D94 -0.00477 0.00000 0.00014 -0.00000 0.00014 -0.00462 D95 -0.00103 0.00000 0.00001 0.00000 0.00001 -0.00102 D96 3.14122 0.00000 -0.00002 0.00000 -0.00002 3.14121 D97 3.13875 0.00000 0.00007 0.00000 0.00008 3.13883 D98 -0.00218 0.00000 0.00004 0.00000 0.00005 -0.00213 D99 0.00124 -0.00000 -0.00002 -0.00000 -0.00002 0.00122 D100 -3.14120 -0.00000 0.00000 -0.00000 0.00000 -3.14120 D101 -3.14102 -0.00000 0.00001 -0.00000 0.00001 -3.14101 D102 -0.00027 -0.00000 0.00003 0.00000 0.00003 -0.00024 D103 0.00051 0.00000 -0.00001 -0.00000 -0.00002 0.00049 D104 3.14068 0.00000 -0.00001 0.00000 -0.00000 3.14067 D105 -3.14024 -0.00000 -0.00003 -0.00000 -0.00004 -3.14027 D106 -0.00007 -0.00000 -0.00002 0.00000 -0.00002 -0.00009 Item Value Threshold Converged? Maximum Force 0.000023 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.007678 0.000006 NO RMS Displacement 0.001290 0.000004 NO Predicted change in Energy=-2.707575D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232726 5.336074 7.762890 2 9 0 -0.208394 7.358370 1.452999 3 9 0 3.029335 10.099771 4.840992 4 8 0 2.782707 5.893641 5.091246 5 1 0 1.837635 5.707648 5.035397 6 7 0 4.851729 6.240161 1.504522 7 7 0 4.808522 8.241274 2.550411 8 7 0 4.710940 7.232934 3.444840 9 7 0 1.916348 7.709258 8.767888 10 7 0 -0.155686 9.187732 15.911658 11 6 0 4.894664 7.593381 1.407108 12 6 0 4.725944 6.052057 2.801886 13 6 0 4.463162 7.507906 4.834981 14 6 0 2.973596 7.286514 5.178710 15 6 0 2.074422 8.054464 4.161410 16 6 0 1.282453 7.344812 3.259685 17 6 0 0.549998 8.050898 2.322892 18 6 0 0.526009 9.444033 2.303248 19 6 0 1.347328 10.131605 3.171038 20 6 0 2.119945 9.440105 4.055657 21 6 0 2.621742 7.813759 6.505101 22 6 0 2.249504 7.098245 7.625128 23 6 0 1.779085 5.496564 9.376600 24 6 0 1.658225 6.838393 9.749275 25 6 0 1.271763 7.320973 11.080741 26 6 0 1.070473 6.441101 12.147238 27 6 0 0.703137 6.917165 13.391772 28 6 0 0.532699 8.290678 13.584951 29 6 0 0.733924 9.179476 12.524844 30 6 0 1.100711 8.693285 11.284824 31 6 0 0.152755 8.786171 14.869273 32 1 0 4.998556 8.114610 0.470169 33 1 0 4.646216 5.110895 3.317239 34 1 0 1.267465 6.266275 3.225538 35 1 0 -0.179181 9.936578 1.641576 36 1 0 2.637974 8.887303 6.627494 37 1 0 1.612366 4.623547 9.985209 38 1 0 1.203773 5.376950 12.016720 39 1 0 0.549240 6.234017 14.213877 40 1 0 0.601420 10.240277 12.678799 41 1 0 1.258118 9.369934 10.458282 42 1 0 4.745031 8.537299 5.020871 43 1 0 5.056622 6.839870 5.456022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061408 0.000000 3 F 5.644898 5.429242 0.000000 4 O 2.784070 4.932439 4.220780 0.000000 5 H 2.780897 4.443500 4.555072 0.964818 0.000000 6 N 6.844248 5.182460 5.417540 4.155180 4.672838 7 N 6.499604 5.210881 3.444747 4.008884 4.628238 8 N 5.327774 5.308767 3.604967 2.867479 3.621083 9 N 2.596559 7.625304 4.730095 4.191031 4.236052 10 N 9.324280 14.574023 11.555769 11.686168 11.592126 11 C 7.251022 5.108673 4.642522 4.574096 5.105477 12 C 5.598243 5.279549 4.839465 3.007064 3.667358 13 C 4.273681 5.769194 2.962036 2.344239 3.189748 14 C 3.321309 4.900117 2.834003 1.408610 1.950324 15 C 4.515015 3.609887 2.357323 2.456709 2.515445 16 C 5.021643 2.342418 3.625180 2.776918 2.478242 17 C 6.308362 1.345907 4.084828 4.159631 3.808741 18 C 7.042436 2.369021 3.624470 5.046871 4.810985 19 C 6.698220 3.614244 2.370424 4.869071 4.825726 20 C 5.531669 4.065539 1.370730 3.753545 3.869215 21 C 2.805760 5.808682 2.856788 2.389927 2.685248 22 C 1.767627 6.648617 4.167577 2.855860 2.968182 23 C 1.683925 8.378535 6.582125 4.419184 4.346726 24 C 2.555922 8.519556 6.050435 4.884082 4.850920 25 C 3.983893 9.740928 7.053030 6.339896 6.282453 26 C 4.668449 10.809423 8.402632 7.281379 7.190603 27 C 6.043492 11.981647 9.415732 8.618060 8.519333 28 C 6.746567 12.190270 9.271614 9.107763 9.026061 29 C 6.300345 11.260113 8.072015 8.381683 8.328480 30 C 4.995632 10.008024 6.871736 7.001966 6.965087 31 C 8.168851 13.496868 10.515069 10.530584 10.441324 32 H 8.279726 5.352586 5.188717 5.585431 6.051957 33 H 5.063542 5.665136 5.461228 2.689323 3.346088 34 H 4.731234 2.552004 4.517694 2.432217 1.978066 35 H 8.028226 2.585260 4.534034 6.084270 5.785275 36 H 3.750276 6.100397 2.194272 3.367940 3.644931 37 H 2.414796 9.142922 7.645900 5.189770 5.072145 38 H 4.376698 10.840315 8.782299 7.121952 7.017836 39 H 6.727232 12.832699 10.437714 9.398225 9.283400 40 H 7.132918 11.618080 8.206445 9.012338 8.971876 41 H 4.948436 9.343028 5.934966 6.573741 6.569313 42 H 4.906953 6.217395 2.327507 3.293114 4.057103 43 H 3.944291 6.634262 3.887815 2.489800 3.438129 6 7 8 9 10 6 N 0.000000 7 N 2.258363 0.000000 8 N 2.184091 1.351398 0.000000 9 N 7.970646 6.877843 6.030876 0.000000 10 N 15.534734 14.285029 13.525045 7.583710 0.000000 11 C 1.357400 1.316939 2.077506 7.941340 15.441178 12 C 1.316951 2.205159 1.344650 6.799509 14.336279 13 C 3.584706 2.424120 1.438574 4.689836 12.118100 14 C 4.256982 3.344618 2.455104 3.765460 11.340336 15 C 4.250198 3.178918 2.853000 4.622099 12.013576 16 C 4.128025 3.706735 3.435305 5.556523 12.866119 17 C 4.738501 4.268845 4.386487 6.597091 13.654484 18 C 5.441931 4.455069 4.868864 6.836232 13.627884 19 C 5.495584 3.992292 4.448724 6.125053 12.863644 20 C 4.920424 3.306268 3.458028 5.024182 12.075055 21 C 5.696915 4.539201 3.750640 2.372490 9.903799 22 C 6.705945 5.797227 4.853000 1.337995 8.877920 23 C 8.483141 7.956618 6.840798 2.298997 7.750810 24 C 8.861846 7.982236 7.015742 1.337219 6.839929 25 C 10.280481 9.280202 8.375122 2.432189 5.372165 26 C 11.296268 10.455272 9.466347 3.707254 4.818538 27 C 12.608564 11.668015 10.728637 4.845575 3.498982 28 C 12.992129 11.834111 11.018093 5.045456 2.586918 29 C 12.126145 10.815354 10.102086 4.204091 3.501712 30 C 10.758358 9.499587 8.753955 2.822860 4.819814 31 C 14.393717 13.180570 12.397873 6.441809 1.158859 32 H 2.145927 2.092741 3.115886 8.860951 16.314330 33 H 2.145558 3.227017 2.126856 6.626707 14.081841 34 H 3.976120 4.110413 3.583300 5.763757 13.095721 35 H 6.244384 5.345766 5.871518 7.754774 14.289736 36 H 6.176804 4.663822 4.142874 2.547513 9.700026 37 H 9.221115 8.864512 7.693274 3.331049 7.686390 38 H 11.160601 10.526612 9.445740 4.062306 5.616113 39 H 13.417867 12.578036 11.588345 5.805524 3.479054 40 H 12.606765 11.148093 10.545059 4.840487 3.483164 41 H 10.142946 8.741491 8.104142 2.459379 5.636607 42 H 4.201539 2.488942 2.046070 4.767309 11.960324 43 H 4.001998 3.235439 2.078184 4.646031 11.916414 11 12 13 14 15 11 C 0.000000 12 C 2.085558 0.000000 13 C 3.455982 2.514363 0.000000 14 C 4.243778 3.200608 1.544659 0.000000 15 C 3.968948 3.590057 2.541359 1.559859 0.000000 16 C 4.067174 3.706538 3.553177 2.558519 1.394249 17 C 4.463643 4.654388 4.681697 3.822801 2.388311 18 C 4.828367 5.421586 5.065514 4.349006 2.789489 19 C 4.705064 5.309805 4.400105 3.843181 2.413300 20 C 4.257261 4.454440 3.135507 2.574475 1.390416 21 C 5.586078 4.609236 2.504730 1.470069 2.418757 22 C 6.775382 5.521859 3.585112 2.558265 3.597548 23 C 8.810010 7.226300 5.645890 4.717315 5.816208 24 C 8.979772 7.635145 5.697913 4.777142 5.733784 25 C 10.333383 9.059854 7.016373 6.142589 7.004242 26 C 11.458734 10.042381 8.131268 7.273031 8.208794 27 C 12.714494 11.361209 9.365119 8.529115 9.400716 28 C 12.954259 11.784278 9.624098 8.810858 9.551745 29 C 11.976290 10.965987 8.708350 7.909812 8.544566 30 C 10.638287 9.595761 7.369646 6.539980 7.217980 31 C 14.322651 13.191333 10.995481 10.203585 10.903510 32 H 1.077185 3.124955 4.439180 5.191970 4.709505 33 H 3.142143 1.075979 2.843011 3.316028 3.998918 34 H 4.269012 3.490909 3.787404 2.786871 2.173627 35 H 5.593697 6.363652 6.135766 5.429011 3.869191 36 H 5.832608 5.199376 2.906398 2.184981 2.663228 37 H 9.652834 7.958337 6.555258 5.660987 6.775051 38 H 11.449852 9.888105 8.169576 7.316905 8.344639 39 H 13.592053 12.153662 10.242328 9.413793 10.329196 40 H 12.348645 11.493750 9.159934 8.402576 8.915909 41 H 9.914856 9.036290 6.735056 5.929367 6.484398 42 H 3.738001 3.331768 1.083353 2.174249 2.846745 43 H 4.121616 2.788267 1.088191 2.148345 3.470559 16 17 18 19 20 16 C 0.000000 17 C 1.382979 0.000000 18 C 2.427697 1.393480 0.000000 19 C 2.788958 2.384204 1.378543 0.000000 20 C 2.392743 2.719762 2.368878 1.362960 0.000000 21 C 3.542080 4.673246 4.970459 4.255880 2.982713 22 C 4.478066 5.648856 6.065935 5.463891 4.271091 23 C 6.409314 7.601978 8.196647 7.757513 6.631752 24 C 6.520156 7.605886 7.969605 7.363090 6.276892 25 C 7.821099 8.817803 9.061342 8.394567 7.386605 26 C 8.935895 9.968957 10.306221 9.709203 8.693048 27 C 10.157641 11.127844 11.374173 10.733639 9.774233 28 C 10.395572 11.264625 11.340507 10.606706 9.728719 29 C 9.460974 10.265834 10.227133 9.422128 8.585809 30 C 8.139672 9.001787 9.031203 8.243974 7.338762 31 C 11.753138 12.574184 12.588769 11.835789 11.010529 32 H 4.709927 4.819368 5.013104 4.969349 4.785296 33 H 4.038390 5.139197 6.064682 6.009290 5.066494 34 H 1.079181 2.124713 3.390947 3.866538 3.389544 35 H 3.387020 2.133467 1.085220 2.169681 3.370497 36 H 3.944471 4.856832 4.844528 3.893731 2.681099 37 H 7.262698 8.460878 9.133990 8.765949 7.656138 38 H 8.975763 10.077089 10.552349 10.043577 8.984827 39 H 11.034753 12.028989 12.335632 11.737649 10.767337 40 H 9.877613 10.584935 10.406333 9.537594 8.792314 41 H 7.478069 8.271993 8.188166 7.327484 6.460749 42 H 4.063650 5.011385 5.099783 4.184266 2.939009 43 H 4.395818 5.620744 6.103123 5.460360 4.164891 21 22 23 24 25 21 C 0.000000 22 C 1.380211 0.000000 23 C 3.784835 2.419572 0.000000 24 C 3.521984 2.220166 1.397856 0.000000 25 C 4.796016 3.598173 2.547537 1.468005 0.000000 26 C 6.010353 4.719261 3.011763 2.500703 1.397178 27 C 7.204941 5.973125 4.392879 3.766455 2.413972 28 C 7.397015 6.315759 5.202958 4.253040 2.785249 29 C 6.454948 5.534954 4.956576 3.746836 2.414277 30 C 5.092431 4.154185 3.784249 2.471711 1.397909 31 C 8.775014 7.728071 6.605750 5.681079 4.213307 32 H 6.493085 7.731993 9.825663 9.944262 11.274000 33 H 4.643967 5.315233 6.714539 7.299550 8.748905 34 H 3.870957 4.583991 6.220110 6.560424 7.925694 35 H 6.000450 7.053902 9.131217 8.871843 9.901740 36 H 1.080620 2.084924 4.448863 3.860500 4.914400 37 H 4.827778 3.478513 1.077199 2.227849 2.931264 38 H 6.190850 4.831406 2.704723 2.735625 2.158681 39 H 8.137326 6.859256 5.045355 4.639804 3.394120 40 H 6.934280 6.174798 5.898664 4.612132 3.394920 41 H 4.461928 3.764330 4.055175 2.659225 2.141467 42 H 2.689759 3.883386 6.084019 5.896818 7.089786 43 H 2.824476 3.556921 5.283715 5.475502 6.796622 26 27 28 29 30 26 C 0.000000 27 C 1.382186 0.000000 28 C 2.403571 1.397464 0.000000 29 C 2.784698 2.422925 1.397956 0.000000 30 C 2.411847 2.784224 2.403189 1.381507 0.000000 31 C 3.708238 2.445222 1.428059 2.447201 3.708844 32 H 12.433197 13.669394 13.855410 12.831064 11.510205 33 H 9.618954 10.968442 11.509038 10.799971 9.427966 34 H 8.925587 10.202669 10.580904 9.759533 8.418449 35 H 11.142213 12.163982 12.077250 10.947716 9.806943 36 H 6.237671 7.306196 7.293446 6.203992 4.908314 37 H 2.876025 4.206192 5.250874 5.289413 4.302739 38 H 1.080380 2.124539 3.376314 3.864990 3.397701 39 H 2.141393 1.079921 2.150738 3.400392 3.864126 40 H 3.864751 3.400258 2.150993 1.080074 2.141411 41 H 3.386125 3.863864 3.386308 2.140498 1.079723 42 H 8.287432 9.435769 9.547148 8.532936 7.248622 43 H 7.798767 9.051792 9.415424 8.609745 7.284182 31 32 33 34 35 31 C 0.000000 32 H 15.207464 0.000000 33 H 12.928586 4.153583 0.000000 34 H 11.965326 4.992938 3.572011 0.000000 35 H 13.281776 5.612549 7.027055 4.251216 0.000000 36 H 8.608918 6.639431 5.408519 4.507924 5.822089 37 H 6.581184 10.685961 7.341905 6.964959 10.052569 38 H 4.567766 12.458651 9.359603 8.836280 11.416934 39 H 2.664626 14.567860 11.695441 11.011834 13.126397 40 H 2.667189 13.149293 11.415330 10.276208 11.068960 41 H 4.584697 10.739140 8.978481 7.870539 8.951046 42 H 10.869313 4.577316 3.827841 4.524846 6.133961 43 H 10.790982 5.146559 2.780680 4.434160 7.180058 36 37 38 39 40 36 H 0.000000 37 H 5.523199 0.000000 38 H 6.589633 2.204904 0.000000 39 H 8.303971 4.648170 2.447545 0.000000 40 H 6.526591 6.310713 4.945010 4.290606 0.000000 41 H 4.100229 4.783041 4.286677 4.943781 2.473751 42 H 2.672720 7.055189 8.454006 10.364417 8.872064 43 H 3.378488 6.106432 7.747731 9.868311 9.142215 41 42 43 41 H 0.000000 42 H 6.512856 0.000000 43 H 6.771445 1.779806 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356824 0.0584749 0.0557145 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7966528164 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7614394309 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= 0.002122 -0.001139 0.000594 Rot= 1.000000 0.000019 -0.000006 -0.000077 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= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 247. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 2594 2464. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 247. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3175 1134. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998522 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 0.000000387 -0.000018834 -0.000003351 2 9 0.000003963 0.000009116 0.000010253 3 9 0.000009689 0.000011210 0.000009812 4 8 -0.000008124 -0.000011114 -0.000010832 5 1 0.000004752 0.000001101 0.000003441 6 7 0.000002047 -0.000007665 0.000011200 7 7 0.000009947 0.000004741 0.000004192 8 7 -0.000023531 -0.000002995 -0.000004445 9 7 0.000000708 -0.000011064 -0.000016309 10 7 -0.000003422 0.000000513 0.000003555 11 6 -0.000008353 -0.000002483 0.000005344 12 6 0.000008481 -0.000002093 -0.000021676 13 6 -0.000001543 -0.000006722 -0.000001957 14 6 0.000036465 0.000019339 -0.000009644 15 6 -0.000007570 -0.000008954 0.000005336 16 6 -0.000006391 0.000004975 -0.000001141 17 6 -0.000006651 -0.000019555 -0.000012885 18 6 0.000004922 0.000015302 0.000005622 19 6 0.000008864 -0.000002567 0.000006608 20 6 -0.000026001 0.000003397 -0.000019658 21 6 -0.000016163 0.000003024 0.000009854 22 6 -0.000005293 0.000031036 0.000011120 23 6 0.000000734 0.000010798 0.000009382 24 6 0.000001146 -0.000012411 -0.000002021 25 6 0.000000460 -0.000005374 0.000003555 26 6 0.000001187 -0.000001052 0.000000265 27 6 0.000001569 -0.000005488 0.000000629 28 6 -0.000005382 0.000004643 0.000008092 29 6 0.000003175 0.000000425 -0.000005782 30 6 0.000001563 0.000006385 0.000005404 31 6 0.000016660 -0.000004006 -0.000006167 32 1 -0.000002807 0.000000049 0.000002268 33 1 -0.000005818 0.000001614 -0.000001499 34 1 0.000003003 0.000001688 0.000005963 35 1 -0.000001400 -0.000001119 0.000002187 36 1 0.000002052 -0.000003966 -0.000003687 37 1 0.000000447 0.000001400 -0.000000798 38 1 0.000000129 0.000001870 0.000001314 39 1 0.000001679 0.000000490 -0.000001006 40 1 0.000002760 -0.000001325 0.000000597 41 1 0.000001685 -0.000001694 0.000000926 42 1 0.000000044 -0.000005946 -0.000002111 43 1 -0.000000070 0.000003315 -0.000001948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036465 RMS 0.000008840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017316 RMS 0.000004731 Search for a local minimum. Step number 16 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -3.14D-08 DEPred=-2.71D-08 R= 1.16D+00 Trust test= 1.16D+00 RLast= 4.94D-03 DXMaxT set to 1.61D-01 ITU= 0 0 0 0 0 0 0 0 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00082 0.00523 0.00684 0.01055 0.01233 Eigenvalues --- 0.01276 0.01519 0.01630 0.01735 0.01838 Eigenvalues --- 0.01860 0.01919 0.02072 0.02118 0.02123 Eigenvalues --- 0.02148 0.02182 0.02187 0.02191 0.02222 Eigenvalues --- 0.02224 0.02225 0.02244 0.02253 0.02259 Eigenvalues --- 0.02287 0.02310 0.02338 0.02374 0.02451 Eigenvalues --- 0.02520 0.02552 0.02570 0.03834 0.05078 Eigenvalues --- 0.05327 0.05615 0.06418 0.06729 0.07821 Eigenvalues --- 0.08211 0.08341 0.09301 0.12135 0.12776 Eigenvalues --- 0.15807 0.15919 0.15976 0.16000 0.16002 Eigenvalues --- 0.16004 0.16010 0.16027 0.16095 0.16176 Eigenvalues --- 0.16357 0.18304 0.20613 0.22037 0.22480 Eigenvalues --- 0.22992 0.23179 0.23560 0.23639 0.23829 Eigenvalues --- 0.23997 0.24292 0.24899 0.24983 0.25022 Eigenvalues --- 0.25141 0.25409 0.25846 0.25908 0.26958 Eigenvalues --- 0.28130 0.28875 0.32457 0.33570 0.34808 Eigenvalues --- 0.34931 0.35451 0.35463 0.35755 0.35809 Eigenvalues --- 0.35876 0.35919 0.35952 0.36030 0.36133 Eigenvalues --- 0.36323 0.36419 0.36852 0.38527 0.39825 Eigenvalues --- 0.40985 0.41387 0.42211 0.42936 0.43109 Eigenvalues --- 0.43962 0.45188 0.45522 0.46129 0.46725 Eigenvalues --- 0.47166 0.47237 0.47463 0.47575 0.49239 Eigenvalues --- 0.49760 0.51051 0.52248 0.52505 0.53480 Eigenvalues --- 0.54332 0.54794 0.55092 0.57000 0.60071 Eigenvalues --- 0.61139 0.67310 1.28969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-3.00816404D-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: 1.48582 -0.48582 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00054912 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34033 0.00002 -0.00001 0.00004 0.00003 3.34037 R2 3.18216 0.00001 0.00001 0.00002 0.00003 3.18219 R3 2.54340 -0.00001 0.00001 -0.00002 -0.00001 2.54338 R4 2.59030 0.00002 -0.00000 0.00002 0.00001 2.59032 R5 1.82324 -0.00001 0.00001 -0.00000 0.00001 1.82325 R6 2.66189 0.00001 -0.00003 0.00001 -0.00002 2.66186 R7 2.56511 0.00000 -0.00001 0.00000 -0.00000 2.56511 R8 2.48868 -0.00002 -0.00001 -0.00002 -0.00002 2.48866 R9 2.55377 -0.00001 -0.00000 -0.00001 -0.00001 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 0.00000 2.48866 R11 2.54102 0.00001 0.00001 0.00001 0.00001 2.54103 R12 2.71851 -0.00000 -0.00001 -0.00000 -0.00001 2.71850 R13 2.52844 -0.00001 -0.00000 -0.00002 -0.00002 2.52842 R14 2.52698 0.00001 -0.00000 0.00001 0.00001 2.52699 R15 2.18993 0.00000 -0.00000 0.00000 0.00000 2.18993 R16 2.03558 -0.00000 -0.00000 -0.00000 -0.00000 2.03558 R17 2.03331 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91898 -0.00001 0.00001 -0.00002 -0.00001 2.91897 R19 2.04724 -0.00001 0.00000 -0.00001 -0.00001 2.04723 R20 2.05638 -0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94771 0.00000 0.00004 0.00002 0.00005 2.94776 R22 2.77803 0.00001 -0.00000 0.00003 0.00002 2.77805 R23 2.63475 -0.00001 0.00000 -0.00001 -0.00001 2.63474 R24 2.62751 0.00001 -0.00002 0.00002 -0.00000 2.62750 R25 2.61345 -0.00000 0.00000 -0.00000 -0.00000 2.61345 R26 2.03936 -0.00000 -0.00000 0.00000 -0.00000 2.03935 R27 2.63330 0.00001 -0.00001 0.00002 0.00001 2.63331 R28 2.60507 -0.00000 -0.00000 -0.00001 -0.00001 2.60506 R29 2.05077 -0.00000 -0.00000 -0.00000 -0.00000 2.05076 R30 2.57562 -0.00001 0.00001 -0.00002 -0.00001 2.57561 R31 2.60822 0.00000 0.00000 0.00001 0.00002 2.60824 R32 2.04208 -0.00000 -0.00000 -0.00001 -0.00001 2.04207 R33 2.64156 -0.00001 0.00000 -0.00002 -0.00002 2.64154 R34 2.03561 -0.00000 -0.00000 -0.00000 -0.00000 2.03561 R35 2.77413 0.00001 0.00001 0.00001 0.00002 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64167 0.00000 0.00000 0.00001 0.00001 2.64167 R38 2.61195 -0.00000 -0.00000 -0.00000 -0.00001 2.61195 R39 2.04162 -0.00000 -0.00000 -0.00000 -0.00001 2.04162 R40 2.64082 0.00000 0.00000 0.00000 0.00001 2.64083 R41 2.04076 -0.00000 0.00000 -0.00000 0.00000 2.04076 R42 2.64175 0.00000 -0.00000 0.00000 0.00000 2.64175 R43 2.69864 -0.00001 -0.00000 -0.00001 -0.00001 2.69863 R44 2.61067 -0.00000 -0.00000 -0.00001 -0.00001 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 0.00000 2.04104 R46 2.04038 -0.00000 -0.00000 -0.00000 -0.00000 2.04038 A1 1.55303 -0.00000 0.00000 0.00000 0.00000 1.55303 A2 1.90388 0.00000 0.00001 0.00000 0.00001 1.90389 A3 1.78863 -0.00000 -0.00000 -0.00001 -0.00001 1.78862 A4 1.78466 -0.00001 -0.00001 -0.00001 -0.00002 1.78464 A5 1.91558 0.00000 -0.00000 0.00000 0.00000 1.91558 A6 2.10527 -0.00001 -0.00000 -0.00001 -0.00002 2.10525 A7 2.25472 0.00001 -0.00000 0.00003 0.00003 2.25475 A8 1.95786 0.00001 0.00000 0.00002 0.00002 1.95789 A9 2.01095 0.00001 0.00001 0.00001 0.00002 2.01097 A10 2.15060 -0.00000 0.00000 -0.00000 -0.00000 2.15060 A11 2.12160 -0.00000 -0.00001 -0.00001 -0.00002 2.12158 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92483 A13 2.21912 -0.00000 -0.00001 0.00000 -0.00001 2.21911 A14 2.13924 -0.00000 0.00001 -0.00001 0.00000 2.13924 A15 1.93236 -0.00000 0.00001 0.00000 0.00001 1.93236 A16 1.87824 0.00000 0.00000 0.00000 0.00000 1.87824 A17 1.91795 0.00000 0.00000 -0.00001 -0.00000 1.91795 A18 1.92720 0.00000 -0.00002 0.00002 0.00000 1.92720 A19 1.88696 0.00000 -0.00001 -0.00000 -0.00001 1.88695 A20 1.92144 -0.00000 0.00001 -0.00001 0.00000 1.92144 A21 1.83236 -0.00001 0.00002 -0.00005 -0.00003 1.83233 A22 1.94788 0.00000 0.00001 -0.00007 -0.00006 1.94782 A23 1.95869 0.00000 0.00003 0.00002 0.00005 1.95873 A24 1.91792 0.00001 -0.00004 0.00006 0.00002 1.91794 A25 1.96079 0.00001 -0.00002 0.00010 0.00008 1.96087 A26 1.84823 -0.00001 0.00001 -0.00006 -0.00005 1.84818 A27 2.09283 -0.00001 -0.00001 -0.00005 -0.00006 2.09277 A28 2.11924 0.00001 -0.00001 0.00005 0.00004 2.11928 A29 2.06763 -0.00000 0.00002 0.00000 0.00002 2.06765 A30 2.07038 0.00000 -0.00001 0.00001 -0.00001 2.07037 A31 2.13771 -0.00001 -0.00000 -0.00004 -0.00004 2.13767 A32 2.07312 0.00001 0.00001 0.00003 0.00005 2.07316 A33 2.06409 0.00000 0.00000 0.00001 0.00001 2.06410 A34 2.08933 0.00000 -0.00001 -0.00000 -0.00001 2.08932 A35 2.12833 -0.00000 0.00001 -0.00001 -0.00000 2.12833 A36 2.07090 0.00000 -0.00001 0.00001 -0.00000 2.07089 A37 2.06410 -0.00000 0.00001 -0.00001 0.00000 2.06410 A38 2.14670 0.00000 -0.00001 0.00000 -0.00000 2.14669 A39 2.08662 -0.00000 0.00001 0.00001 0.00002 2.08664 A40 2.04625 0.00000 0.00001 0.00002 0.00003 2.04628 A41 2.09876 -0.00001 0.00001 -0.00002 -0.00001 2.09875 A42 2.13698 0.00000 -0.00002 -0.00000 -0.00002 2.13696 A43 2.22787 0.00000 -0.00002 0.00003 0.00002 2.22788 A44 2.04306 -0.00001 0.00000 -0.00003 -0.00003 2.04303 A45 2.01214 0.00000 0.00002 -0.00000 0.00001 2.01215 A46 1.96744 -0.00001 0.00000 -0.00002 -0.00002 1.96742 A47 2.19274 -0.00000 -0.00001 0.00001 -0.00001 2.19273 A48 2.12175 0.00001 0.00001 0.00001 0.00002 2.12177 A49 1.95009 0.00000 -0.00001 -0.00000 -0.00001 1.95009 A50 2.10121 -0.00000 -0.00003 0.00000 -0.00002 2.10118 A51 2.23186 -0.00000 0.00003 -0.00000 0.00003 2.23189 A52 1.99632 0.00000 0.00000 -0.00000 0.00000 1.99632 A53 2.09713 0.00000 -0.00002 0.00000 -0.00001 2.09712 A54 2.18968 -0.00000 0.00002 -0.00000 0.00001 2.18969 A55 2.12144 0.00000 0.00002 0.00001 0.00002 2.12146 A56 2.07984 -0.00000 -0.00000 -0.00000 -0.00001 2.07983 A57 2.08191 -0.00000 -0.00001 -0.00000 -0.00001 2.08190 A58 2.10446 0.00000 0.00001 0.00000 0.00001 2.10447 A59 2.10633 0.00000 0.00001 0.00000 0.00001 2.10634 A60 2.07239 -0.00000 -0.00001 -0.00000 -0.00002 2.07237 A61 2.08910 0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 -0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09340 0.00000 -0.00000 -0.00000 -0.00000 2.09339 A64 2.09729 -0.00000 -0.00001 -0.00000 -0.00001 2.09728 A65 2.09185 -0.00000 0.00000 -0.00000 0.00000 2.09185 A66 2.09405 0.00000 0.00000 0.00001 0.00001 2.09406 A67 2.08878 0.00000 0.00000 0.00000 0.00001 2.08879 A68 2.09288 0.00000 -0.00000 -0.00000 -0.00001 2.09287 A69 2.10153 -0.00000 -0.00000 -0.00000 -0.00000 2.10152 A70 2.10483 0.00000 0.00000 0.00000 0.00001 2.10484 A71 2.07786 -0.00000 -0.00000 -0.00001 -0.00001 2.07785 A72 2.10049 0.00000 -0.00000 0.00000 0.00000 2.10049 A73 3.14111 -0.00000 -0.00001 -0.00001 -0.00002 3.14109 A74 3.14147 -0.00001 -0.00003 -0.00008 -0.00011 3.14136 D1 -0.00449 -0.00000 0.00006 -0.00013 -0.00007 -0.00457 D2 3.08353 -0.00000 0.00002 -0.00015 -0.00012 3.08341 D3 -0.00002 0.00000 -0.00004 0.00013 0.00009 0.00006 D4 3.13417 0.00000 0.00010 0.00003 0.00014 3.13430 D5 -2.85168 0.00000 -0.00029 -0.00010 -0.00040 -2.85207 D6 -0.77474 0.00000 -0.00032 -0.00010 -0.00042 -0.77516 D7 1.29676 -0.00001 -0.00029 -0.00020 -0.00050 1.29626 D8 0.00364 0.00000 -0.00006 0.00013 0.00008 0.00372 D9 3.13782 0.00000 0.00001 -0.00001 -0.00000 3.13782 D10 -0.01221 -0.00000 0.00002 -0.00003 -0.00001 -0.01222 D11 3.13220 -0.00000 0.00002 -0.00007 -0.00005 3.13215 D12 -0.01351 0.00000 -0.00005 0.00014 0.00010 -0.01342 D13 -3.03452 -0.00000 0.00000 -0.00004 -0.00003 -3.03455 D14 0.00611 -0.00000 0.00007 -0.00017 -0.00011 0.00600 D15 -3.12821 -0.00000 0.00000 -0.00004 -0.00003 -3.12824 D16 0.01704 -0.00000 0.00002 -0.00007 -0.00006 0.01698 D17 -3.12721 0.00000 0.00001 -0.00003 -0.00002 -3.12723 D18 3.02468 0.00000 -0.00004 0.00012 0.00008 3.02476 D19 -0.11958 0.00000 -0.00004 0.00016 0.00012 -0.11945 D20 1.75025 0.00000 -0.00004 0.00020 0.00017 1.75042 D21 -0.35742 0.00000 -0.00002 0.00018 0.00016 -0.35726 D22 -2.44966 0.00000 -0.00004 0.00020 0.00016 -2.44950 D23 -1.24475 -0.00000 0.00003 -0.00001 0.00001 -1.24474 D24 2.93076 -0.00000 0.00004 -0.00004 0.00001 2.93077 D25 0.83852 -0.00000 0.00003 -0.00002 0.00001 0.83853 D26 0.00793 0.00000 -0.00005 0.00009 0.00003 0.00796 D27 -3.08257 0.00000 -0.00002 0.00011 0.00008 -3.08249 D28 -0.00809 -0.00000 0.00002 0.00001 0.00004 -0.00805 D29 -3.13940 -0.00000 -0.00001 -0.00002 -0.00003 -3.13943 D30 1.21216 -0.00000 0.00003 -0.00019 -0.00017 1.21199 D31 -0.88478 -0.00000 0.00003 -0.00011 -0.00009 -0.88486 D32 -2.93764 0.00000 0.00006 -0.00014 -0.00008 -2.93773 D33 -2.99269 -0.00000 0.00002 -0.00018 -0.00016 -2.99285 D34 1.19357 -0.00000 0.00002 -0.00010 -0.00008 1.19349 D35 -0.85930 0.00000 0.00005 -0.00013 -0.00008 -0.85938 D36 -0.88968 -0.00000 0.00002 -0.00018 -0.00016 -0.88984 D37 -2.98661 -0.00000 0.00002 -0.00010 -0.00008 -2.98669 D38 1.24371 0.00000 0.00005 -0.00013 -0.00008 1.24363 D39 -0.06816 0.00000 0.00001 -0.00002 -0.00001 -0.06817 D40 -3.11873 0.00000 0.00005 -0.00006 -0.00001 -3.11874 D41 1.95718 -0.00001 0.00001 -0.00009 -0.00007 1.95710 D42 -1.09340 -0.00001 0.00005 -0.00013 -0.00007 -1.09347 D43 -2.20438 0.00001 -0.00003 0.00003 0.00000 -2.20438 D44 1.02823 0.00001 0.00001 -0.00001 -0.00000 1.02823 D45 0.09287 0.00000 0.00008 0.00008 0.00016 0.09303 D46 -3.03116 0.00000 0.00008 0.00010 0.00018 -3.03098 D47 -1.96718 0.00001 0.00005 0.00006 0.00011 -1.96707 D48 1.19197 0.00001 0.00006 0.00008 0.00014 1.19211 D49 2.22219 -0.00001 0.00010 -0.00003 0.00008 2.22227 D50 -0.90184 -0.00000 0.00011 -0.00001 0.00010 -0.90174 D51 -3.08250 0.00000 0.00005 0.00003 0.00009 -3.08241 D52 -0.00922 0.00000 0.00004 0.00002 0.00006 -0.00916 D53 -0.02925 0.00000 0.00002 0.00007 0.00009 -0.02917 D54 3.04403 0.00000 -0.00000 0.00006 0.00006 3.04409 D55 0.04827 -0.00000 -0.00007 -0.00005 -0.00012 0.04815 D56 3.13738 -0.00000 -0.00009 -0.00003 -0.00013 3.13725 D57 -3.00358 -0.00000 -0.00003 -0.00008 -0.00012 -3.00370 D58 0.08553 -0.00000 -0.00005 -0.00007 -0.00012 0.08540 D59 3.13763 0.00000 0.00003 0.00003 0.00006 3.13768 D60 -0.06174 -0.00000 0.00003 -0.00004 -0.00001 -0.06175 D61 0.06178 0.00000 0.00004 0.00005 0.00009 0.06186 D62 -3.13759 0.00000 0.00005 -0.00002 0.00002 -3.13756 D63 -3.10132 -0.00000 -0.00003 -0.00007 -0.00011 -3.10142 D64 0.09725 -0.00000 -0.00005 -0.00001 -0.00006 0.09719 D65 0.09886 -0.00000 -0.00004 -0.00000 -0.00004 0.09882 D66 -2.98576 0.00000 -0.00006 0.00006 0.00000 -2.98576 D67 -0.04281 0.00000 0.00000 0.00001 0.00001 -0.04280 D68 3.03895 -0.00000 0.00002 -0.00006 -0.00004 3.03891 D69 3.03878 0.00000 0.00003 0.00004 0.00007 3.03885 D70 -0.04879 0.00000 0.00005 0.00003 0.00007 -0.04871 D71 0.09176 0.00000 0.00009 0.00011 0.00020 0.09196 D72 -3.10783 0.00000 0.00006 0.00009 0.00014 -3.10768 D73 -3.06713 0.00000 0.00009 0.00009 0.00018 -3.06695 D74 0.01647 0.00000 0.00005 0.00007 0.00012 0.01659 D75 0.00460 -0.00000 0.00002 -0.00011 -0.00009 0.00451 D76 3.13528 -0.00000 0.00006 -0.00008 -0.00002 3.13526 D77 -3.12890 -0.00000 -0.00013 -0.00001 -0.00014 -3.12905 D78 0.00177 -0.00000 -0.00009 0.00002 -0.00007 0.00170 D79 -3.07636 -0.00000 -0.00114 0.00003 -0.00111 -3.07747 D80 0.06589 -0.00000 -0.00111 0.00002 -0.00108 0.06480 D81 0.07673 -0.00000 -0.00118 -0.00001 -0.00119 0.07554 D82 -3.06421 -0.00000 -0.00115 -0.00001 -0.00116 -3.06537 D83 -3.13837 0.00000 -0.00000 0.00000 0.00000 -3.13837 D84 0.00881 -0.00000 -0.00009 0.00000 -0.00008 0.00873 D85 0.00257 0.00000 -0.00003 0.00000 -0.00003 0.00254 D86 -3.13343 -0.00000 -0.00012 0.00000 -0.00011 -3.13354 D87 3.13859 -0.00000 -0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 -0.00000 -0.00001 0.00000 -0.00001 -0.00162 D89 -0.00237 -0.00000 0.00003 -0.00000 0.00003 -0.00234 D90 3.14062 0.00000 0.00002 -0.00000 0.00002 3.14064 D91 -0.00089 -0.00000 0.00001 -0.00000 0.00001 -0.00088 D92 -3.14073 -0.00000 -0.00002 -0.00000 -0.00002 -3.14075 D93 3.13522 -0.00000 0.00010 -0.00000 0.00010 3.13531 D94 -0.00462 0.00000 0.00007 -0.00000 0.00006 -0.00456 D95 -0.00102 0.00000 0.00001 0.00000 0.00001 -0.00101 D96 3.14121 0.00000 -0.00001 0.00000 -0.00000 3.14120 D97 3.13883 0.00000 0.00004 0.00000 0.00004 3.13887 D98 -0.00213 0.00000 0.00002 0.00000 0.00003 -0.00210 D99 0.00122 -0.00000 -0.00001 0.00000 -0.00001 0.00121 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 0.00000 -3.14101 D102 -0.00024 -0.00000 0.00001 -0.00000 0.00001 -0.00023 D103 0.00049 0.00000 -0.00001 -0.00000 -0.00001 0.00048 D104 3.14067 0.00000 -0.00000 -0.00000 -0.00000 3.14067 D105 -3.14027 -0.00000 -0.00002 0.00000 -0.00002 -3.14029 D106 -0.00009 -0.00000 -0.00001 -0.00000 -0.00001 -0.00010 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.003300 0.000006 NO RMS Displacement 0.000549 0.000004 NO Predicted change in Energy=-1.504087D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233459 5.336080 7.763060 2 9 0 -0.208489 7.358117 1.453107 3 9 0 3.028879 10.099999 4.841100 4 8 0 2.782815 5.893749 5.091119 5 1 0 1.837731 5.707675 5.035682 6 7 0 4.851762 6.240119 1.504479 7 7 0 4.808555 8.241297 2.550272 8 7 0 4.710889 7.233002 3.444736 9 7 0 1.916268 7.709225 8.767871 10 7 0 -0.156132 9.187735 15.911525 11 6 0 4.894663 7.593333 1.407005 12 6 0 4.725937 6.052087 2.801839 13 6 0 4.463155 7.508072 4.834861 14 6 0 2.973626 7.286613 5.178685 15 6 0 2.074311 8.054526 4.161438 16 6 0 1.282408 7.344755 3.259753 17 6 0 0.549895 8.050733 2.322927 18 6 0 0.525781 9.443871 2.303226 19 6 0 1.346995 10.131547 3.171025 20 6 0 2.119647 9.440174 4.055703 21 6 0 2.621722 7.813816 6.505093 22 6 0 2.249648 7.098264 7.625161 23 6 0 1.779849 5.496542 9.376798 24 6 0 1.658458 6.838350 9.749339 25 6 0 1.271859 7.320930 11.080775 26 6 0 1.069601 6.441008 12.147048 27 6 0 0.702154 6.917090 13.391539 28 6 0 0.532562 8.290683 13.584914 29 6 0 0.734735 9.179530 12.525028 30 6 0 1.101626 8.693321 11.285050 31 6 0 0.152502 8.786191 14.869190 32 1 0 4.998574 8.114521 0.470047 33 1 0 4.646173 5.110950 3.317231 34 1 0 1.267567 6.266217 3.225677 35 1 0 -0.179449 9.936326 1.641533 36 1 0 2.637754 8.887364 6.627437 37 1 0 1.613579 4.623503 9.985495 38 1 0 1.202147 5.376784 12.016380 39 1 0 0.547493 6.233894 14.213461 40 1 0 0.602883 10.240392 12.679128 41 1 0 1.259757 9.370009 10.458681 42 1 0 4.744970 8.537490 5.020657 43 1 0 5.056681 6.840119 5.455928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061675 0.000000 3 F 5.644950 5.429269 0.000000 4 O 2.784251 4.932282 4.220852 0.000000 5 H 2.780877 4.443627 4.555129 0.964821 0.000000 6 N 6.844167 5.182538 5.417990 4.155057 4.673036 7 N 6.499582 5.210999 3.445275 4.008804 4.628423 8 N 5.327653 5.308721 3.605366 2.867341 3.621154 9 N 2.596550 7.625198 4.730035 4.191105 4.235753 10 N 9.324316 14.573815 11.555553 11.686272 11.591819 11 C 7.250974 5.108778 4.643010 4.573968 5.105667 12 C 5.598109 5.279522 4.839854 3.006925 3.667479 13 C 4.273574 5.769143 2.962309 2.344195 3.189766 14 C 3.321358 4.900092 2.834106 1.408598 1.950321 15 C 4.515191 3.609878 2.357350 2.456673 2.515548 16 C 5.021857 2.342419 3.625215 2.776785 2.478374 17 C 6.308627 1.345901 4.084856 4.159495 3.808869 18 C 7.042719 2.369013 3.624473 5.046772 4.811100 19 C 6.698440 3.614233 2.370418 4.869011 4.825806 20 C 5.531820 4.065548 1.370737 3.753532 3.869287 21 C 2.805781 5.808642 2.856795 2.389965 2.685077 22 C 1.767645 6.648625 4.167566 2.855958 2.967965 23 C 1.683943 8.378773 6.582131 4.419362 4.346633 24 C 2.555923 8.519573 6.050389 4.884205 4.850683 25 C 3.983910 9.740883 7.052934 6.340017 6.282193 26 C 4.668489 10.809023 8.402610 7.281534 7.190225 27 C 6.043531 11.981233 9.415655 8.618199 8.518954 28 C 6.746607 12.190142 9.271434 9.107880 9.025783 29 C 6.300367 11.260313 8.071747 8.381766 8.328306 30 C 4.995651 10.008311 6.871501 7.002056 6.964950 31 C 8.168888 13.496703 10.514857 10.530691 10.441032 32 H 8.279711 5.352762 5.189213 5.585313 6.052177 33 H 5.063326 5.665021 5.461541 2.689156 3.346117 34 H 4.731378 2.552057 4.517709 2.431991 1.978174 35 H 8.028541 2.585248 4.534025 6.084166 5.785391 36 H 3.750294 6.100278 2.194188 3.367944 3.644741 37 H 2.414795 9.143287 7.645906 5.189947 5.072112 38 H 4.376756 10.839664 8.782388 7.122149 7.017379 39 H 6.727275 12.832070 10.437680 9.398377 9.282955 40 H 7.132936 11.618493 8.206086 9.012397 8.971769 41 H 4.948439 9.343652 5.934635 6.573798 6.569297 42 H 4.906881 6.217322 2.327798 3.293082 4.057107 43 H 3.944055 6.634223 3.888035 2.489813 3.438121 6 7 8 9 10 6 N 0.000000 7 N 2.258376 0.000000 8 N 2.184092 1.351394 0.000000 9 N 7.970712 6.878006 6.030958 0.000000 10 N 15.534813 14.285201 13.525150 7.583708 0.000000 11 C 1.357398 1.316940 2.077489 7.941449 15.441300 12 C 1.316940 2.205165 1.344657 6.799550 14.336344 13 C 3.584712 2.424102 1.438570 4.689953 12.118233 14 C 4.257033 3.344689 2.455103 3.765483 11.340349 15 C 4.250380 3.179124 2.853087 4.622060 12.013475 16 C 4.128134 3.706867 3.435285 5.556436 12.865975 17 C 4.738590 4.268980 4.386457 6.597038 13.654349 18 C 5.442070 4.455263 4.868892 6.836233 13.627781 19 C 5.495814 3.992590 4.448849 6.125063 12.863535 20 C 4.920726 3.306638 3.458239 5.024149 12.074908 21 C 5.696993 4.539338 3.750699 2.372503 9.903792 22 C 6.705979 5.797330 4.853021 1.337984 8.877922 23 C 8.483099 7.956646 6.840734 2.298994 7.750844 24 C 8.861872 7.982352 7.015775 1.337224 6.839948 25 C 10.280530 9.280344 8.375186 2.432192 5.372175 26 C 11.296432 10.455570 9.466597 3.707298 4.818528 27 C 12.608716 11.668296 10.728870 4.845602 3.498973 28 C 12.992197 11.834267 11.018181 5.045457 2.586914 29 C 12.126110 10.815362 10.102003 4.204051 3.501724 30 C 10.758312 9.499579 8.753846 2.822814 4.819821 31 C 14.393784 13.180724 12.397961 6.441803 1.158859 32 H 2.145923 2.092729 3.115865 8.861081 16.314473 33 H 2.145544 3.227021 2.126864 6.626681 14.081852 34 H 3.976135 4.110439 3.583172 5.763592 13.095530 35 H 6.244502 5.345944 5.871533 7.754785 14.289632 36 H 6.176927 4.664017 4.142992 2.547550 9.700016 37 H 9.221003 8.864471 7.693135 3.331052 7.686477 38 H 11.160873 10.527052 9.446158 4.062396 5.616086 39 H 13.418084 12.578406 11.588680 5.805566 3.479035 40 H 12.606662 11.147995 10.544861 4.840426 3.483185 41 H 10.142802 8.741333 8.103859 2.459278 5.636619 42 H 4.201526 2.488890 2.046064 4.767514 11.960545 43 H 4.001992 3.235384 2.078178 4.646128 11.916552 11 12 13 14 15 11 C 0.000000 12 C 2.085539 0.000000 13 C 3.455961 2.514384 0.000000 14 C 4.243823 3.200632 1.544654 0.000000 15 C 3.969129 3.590180 2.541395 1.559887 0.000000 16 C 4.067290 3.706557 3.553138 2.558495 1.394245 17 C 4.463758 4.654382 4.681656 3.822787 2.388301 18 C 4.828543 5.421634 5.065512 4.349019 2.789476 19 C 4.705342 5.309947 4.400162 3.843211 2.413280 20 C 4.257597 4.454666 3.135624 2.574527 1.390415 21 C 5.586177 4.609284 2.504801 1.470081 2.418743 22 C 6.775446 5.521859 3.585154 2.558293 3.597576 23 C 8.810006 7.226213 5.645846 4.717374 5.816354 24 C 8.979842 7.635142 5.697977 4.777184 5.733817 25 C 10.333477 9.059878 7.016469 6.142626 7.004235 26 C 11.458948 10.042559 8.131599 7.273132 8.208706 27 C 12.714696 11.361374 9.365422 8.529192 9.400604 28 C 12.954370 11.784329 9.624212 8.810882 9.551683 29 C 11.976288 10.965902 8.708247 7.909774 8.544574 30 C 10.638274 9.595656 7.369507 6.539947 7.218035 31 C 14.322759 13.191383 10.995593 10.203596 10.903423 32 H 1.077183 3.124935 4.439150 5.192024 4.709700 33 H 3.142123 1.075978 2.843042 3.316012 3.998975 34 H 4.269032 3.490818 3.787276 2.786769 2.173599 35 H 5.593856 6.363680 6.135759 5.429023 3.869176 36 H 5.832758 5.199471 2.906521 2.184970 2.663126 37 H 9.652766 7.958174 6.555139 5.661034 6.775237 38 H 11.450180 9.888422 8.170115 7.317080 8.344525 39 H 13.592324 12.153911 10.242757 9.413900 10.329038 40 H 12.348565 11.493577 9.159683 8.402493 8.915950 41 H 9.914735 9.036052 6.734681 5.929270 6.484541 42 H 3.737957 3.331778 1.083348 2.174241 2.846740 43 H 4.121573 2.788293 1.088190 2.148334 3.470594 16 17 18 19 20 16 C 0.000000 17 C 1.382977 0.000000 18 C 2.427698 1.393486 0.000000 19 C 2.788952 2.384203 1.378537 0.000000 20 C 2.392757 2.719776 2.368881 1.362954 0.000000 21 C 3.542035 4.673233 4.970486 4.255915 2.982721 22 C 4.478068 5.648897 6.066018 5.463965 4.271120 23 C 6.409492 7.602223 8.196922 7.757723 6.631874 24 C 6.520167 7.605944 7.969711 7.363177 6.276916 25 C 7.821065 8.817808 9.061395 8.394603 7.386580 26 C 8.935662 9.968684 10.306006 9.709069 8.692954 27 C 10.157396 11.127556 11.373936 10.733475 9.774103 28 C 10.395479 11.264556 11.340475 10.606657 9.728619 29 C 9.461061 10.266023 10.227355 9.422239 8.585766 30 C 8.139822 9.002054 9.031506 8.244156 7.338775 31 C 11.753019 12.574082 12.588699 11.835703 11.010398 32 H 4.710083 4.819541 5.013341 4.969678 4.785656 33 H 4.038329 5.139111 6.064655 6.009355 5.066641 34 H 1.079179 2.124738 3.390966 3.866532 3.389541 35 H 3.387019 2.133471 1.085218 2.169674 3.370493 36 H 3.944350 4.856739 4.844474 3.893692 2.681016 37 H 7.262953 8.461222 9.134359 8.766220 7.656295 38 H 8.975404 10.076630 10.551968 10.043359 8.984727 39 H 11.034393 12.028537 12.335239 11.737389 10.767169 40 H 9.877808 10.585288 10.406716 9.537798 8.792291 41 H 7.478418 8.272538 8.188750 7.327857 6.460841 42 H 4.063586 5.011320 5.099756 4.184302 2.939097 43 H 4.395791 5.620712 6.103123 5.460408 4.164983 21 22 23 24 25 21 C 0.000000 22 C 1.380220 0.000000 23 C 3.784866 2.419599 0.000000 24 C 3.522009 2.220179 1.397845 0.000000 25 C 4.796033 3.598183 2.547545 1.468014 0.000000 26 C 6.010436 4.719318 3.011769 2.500728 1.397179 27 C 7.204999 5.973163 4.392895 3.766476 2.413977 28 C 7.397017 6.315766 5.202998 4.253063 2.785263 29 C 6.454883 5.534919 4.956614 3.746844 2.414283 30 C 5.092368 4.154148 3.784284 2.471718 1.397914 31 C 8.775003 7.728071 6.605787 5.681097 4.213317 32 H 6.493198 7.732078 9.825692 9.944357 11.274118 33 H 4.643959 5.315168 6.714377 7.299477 8.748864 34 H 3.870835 4.583911 6.220219 6.560358 7.925591 35 H 6.000484 7.053999 9.131531 8.871971 9.901811 36 H 1.080615 2.084935 4.448895 3.860538 4.914428 37 H 4.827800 3.478535 1.077197 2.227853 2.931301 38 H 6.191010 4.831517 2.704713 2.735666 2.158685 39 H 8.137415 6.859312 5.045363 4.639827 3.394123 40 H 6.934169 6.174738 5.898708 4.612136 3.394926 41 H 4.461787 3.764246 4.055209 2.659216 2.141464 42 H 2.689876 3.883484 6.084019 5.896954 7.089961 43 H 2.824510 3.556915 5.283564 5.475518 6.796687 26 27 28 29 30 26 C 0.000000 27 C 1.382183 0.000000 28 C 2.403573 1.397467 0.000000 29 C 2.784692 2.422920 1.397956 0.000000 30 C 2.411841 2.784218 2.403190 1.381504 0.000000 31 C 3.708236 2.445222 1.428054 2.447204 3.708843 32 H 12.433415 13.669602 13.855541 12.831100 11.510234 33 H 9.619075 10.968551 11.509032 10.799825 9.427796 34 H 8.925279 10.202357 10.580760 9.759571 8.418543 35 H 11.141957 12.163702 12.077228 10.948010 9.807325 36 H 6.237777 7.306272 7.293446 6.203904 4.908228 37 H 2.876030 4.206230 5.250964 5.289516 4.302831 38 H 1.080377 2.124523 3.376307 3.864980 3.397700 39 H 2.141391 1.079922 2.150738 3.400387 3.864121 40 H 3.864745 3.400254 2.150990 1.080074 2.141408 41 H 3.386117 3.863857 3.386309 2.140495 1.079721 42 H 8.287884 9.436193 9.547345 8.532865 7.248507 43 H 7.799178 9.052168 9.415529 8.609543 7.283919 31 32 33 34 35 31 C 0.000000 32 H 15.207592 0.000000 33 H 12.928582 4.153562 0.000000 34 H 11.965159 4.993009 3.571834 0.000000 35 H 13.281713 5.612778 7.027008 4.251243 0.000000 36 H 8.608903 6.639594 5.408559 4.507748 5.822043 37 H 6.581276 10.685932 7.341660 6.965154 10.052996 38 H 4.567749 12.458967 9.359871 8.835826 11.416465 39 H 2.664624 14.568126 11.695641 11.011400 13.125921 40 H 2.667192 13.149262 11.415099 10.276362 11.069462 41 H 4.584697 10.739079 8.978180 7.870828 8.951767 42 H 10.869509 4.577255 3.827872 4.524706 6.133931 43 H 10.791092 5.146502 2.780750 4.434046 7.180053 36 37 38 39 40 36 H 0.000000 37 H 5.523223 0.000000 38 H 6.589829 2.204814 0.000000 39 H 8.304086 4.648182 2.447524 0.000000 40 H 6.526435 6.310833 4.945001 4.290603 0.000000 41 H 4.100031 4.783139 4.286676 4.943774 2.473749 42 H 2.672922 7.055106 8.454691 10.364990 8.871806 43 H 3.378587 6.106170 7.748439 9.868873 9.141815 41 42 43 41 H 0.000000 42 H 6.512442 0.000000 43 H 6.770857 1.779802 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356665 0.0584749 0.0557140 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7790869436 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7438740050 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= 0.000959 -0.000458 0.000225 Rot= 1.000000 0.000007 -0.000002 -0.000034 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3186. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1678 173. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3186. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3079 510. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998524 A.U. after 7 cycles NFock= 7 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 0.000002793 -0.000014141 -0.000000236 2 9 0.000004406 0.000006389 0.000005855 3 9 0.000011279 0.000002719 0.000005529 4 8 -0.000009849 -0.000020366 0.000003621 5 1 0.000007340 0.000002054 0.000002559 6 7 -0.000004453 -0.000002197 0.000005029 7 7 -0.000005279 -0.000002565 -0.000002317 8 7 -0.000015134 -0.000005844 -0.000002024 9 7 0.000004330 -0.000005937 -0.000013411 10 7 0.000000491 0.000001452 0.000003954 11 6 0.000006109 0.000006656 -0.000002451 12 6 0.000004184 -0.000001977 -0.000006798 13 6 -0.000005736 -0.000008287 0.000003127 14 6 0.000023985 0.000026210 -0.000012044 15 6 0.000000556 -0.000010456 0.000012349 16 6 -0.000003773 0.000007537 -0.000005577 17 6 -0.000010894 -0.000014052 -0.000009206 18 6 0.000003053 0.000010719 0.000005880 19 6 0.000007270 0.000000426 0.000005135 20 6 -0.000018865 0.000003843 -0.000015760 21 6 -0.000010663 -0.000004268 0.000003777 22 6 -0.000007207 0.000021547 0.000009905 23 6 -0.000001464 0.000007618 -0.000003419 24 6 0.000001705 -0.000007385 0.000003858 25 6 0.000000760 -0.000002058 0.000001856 26 6 0.000002345 -0.000002502 -0.000002913 27 6 0.000000834 -0.000002096 0.000003763 28 6 -0.000000495 0.000002197 0.000004248 29 6 0.000002460 0.000002467 -0.000002598 30 6 0.000001539 0.000002004 0.000002150 31 6 0.000008448 -0.000004934 -0.000005004 32 1 -0.000002134 -0.000000068 0.000000136 33 1 -0.000004638 0.000001746 -0.000000363 34 1 0.000000673 0.000002664 0.000003153 35 1 -0.000001900 -0.000001024 0.000001188 36 1 0.000000513 -0.000001317 -0.000001856 37 1 -0.000000037 0.000000212 -0.000000798 38 1 0.000000428 0.000001316 0.000001043 39 1 0.000001896 0.000000217 -0.000001225 40 1 0.000002960 -0.000001524 0.000000360 41 1 0.000001620 -0.000000778 0.000000985 42 1 0.000000279 0.000000087 -0.000001165 43 1 0.000000267 0.000003695 -0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026210 RMS 0.000006925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018105 RMS 0.000003551 Search for a local minimum. Step number 17 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.64D-08 DEPred=-1.50D-08 R= 1.09D+00 Trust test= 1.09D+00 RLast= 2.55D-03 DXMaxT set to 1.61D-01 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00080 0.00532 0.00642 0.01057 0.01231 Eigenvalues --- 0.01274 0.01510 0.01617 0.01652 0.01837 Eigenvalues --- 0.01859 0.01900 0.02074 0.02118 0.02123 Eigenvalues --- 0.02157 0.02182 0.02186 0.02189 0.02223 Eigenvalues --- 0.02225 0.02229 0.02251 0.02256 0.02260 Eigenvalues --- 0.02275 0.02313 0.02357 0.02422 0.02444 Eigenvalues --- 0.02520 0.02560 0.02585 0.04144 0.05311 Eigenvalues --- 0.05519 0.05650 0.06381 0.06836 0.07674 Eigenvalues --- 0.08164 0.08217 0.09315 0.12145 0.12782 Eigenvalues --- 0.15825 0.15891 0.15967 0.16000 0.16003 Eigenvalues --- 0.16004 0.16011 0.16017 0.16089 0.16149 Eigenvalues --- 0.16363 0.17809 0.20791 0.22034 0.22249 Eigenvalues --- 0.22995 0.23322 0.23635 0.23652 0.23873 Eigenvalues --- 0.23933 0.24241 0.24849 0.24985 0.25015 Eigenvalues --- 0.25116 0.25250 0.25863 0.26003 0.26491 Eigenvalues --- 0.27936 0.29046 0.32492 0.33833 0.34916 Eigenvalues --- 0.35049 0.35458 0.35478 0.35803 0.35834 Eigenvalues --- 0.35878 0.35933 0.35981 0.36062 0.36142 Eigenvalues --- 0.36324 0.36435 0.36870 0.38610 0.40189 Eigenvalues --- 0.41227 0.41384 0.42218 0.42939 0.43264 Eigenvalues --- 0.44199 0.45263 0.45939 0.46140 0.46626 Eigenvalues --- 0.47199 0.47253 0.47440 0.48014 0.49220 Eigenvalues --- 0.50041 0.51031 0.52313 0.52494 0.53604 Eigenvalues --- 0.54398 0.54811 0.55124 0.56850 0.57486 Eigenvalues --- 0.61503 0.69144 1.28946 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-8.72531005D-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: 1.25889 -0.25889 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017201 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 3.34037 0.00001 0.00001 0.00004 0.00005 3.34041 R2 3.18219 -0.00000 0.00001 0.00000 0.00001 3.18220 R3 2.54338 -0.00001 -0.00000 -0.00002 -0.00002 2.54337 R4 2.59032 0.00001 0.00000 0.00002 0.00003 2.59034 R5 1.82325 -0.00001 0.00000 -0.00001 -0.00001 1.82324 R6 2.66186 0.00002 -0.00001 0.00002 0.00002 2.66188 R7 2.56511 0.00000 -0.00000 0.00000 0.00000 2.56511 R8 2.48866 -0.00000 -0.00001 -0.00001 -0.00002 2.48864 R9 2.55376 0.00000 -0.00000 -0.00000 -0.00000 2.55376 R10 2.48866 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 -0.00000 0.00000 0.00000 0.00001 2.54104 R12 2.71850 0.00000 -0.00000 -0.00000 -0.00000 2.71850 R13 2.52842 -0.00001 -0.00001 -0.00002 -0.00002 2.52840 R14 2.52699 0.00000 0.00000 0.00000 0.00001 2.52699 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 -0.00000 -0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 -0.00000 -0.00000 -0.00000 2.03330 R18 2.91897 -0.00001 -0.00000 -0.00005 -0.00005 2.91892 R19 2.04723 0.00000 -0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 -0.00000 -0.00000 -0.00000 -0.00000 2.05638 R21 2.94776 -0.00000 0.00001 -0.00001 0.00001 2.94777 R22 2.77805 0.00000 0.00001 0.00001 0.00001 2.77806 R23 2.63474 -0.00000 -0.00000 0.00000 0.00000 2.63474 R24 2.62750 0.00000 -0.00000 0.00000 0.00000 2.62751 R25 2.61345 -0.00000 -0.00000 -0.00000 -0.00000 2.61345 R26 2.03935 -0.00000 -0.00000 -0.00000 -0.00001 2.03935 R27 2.63331 0.00001 0.00000 0.00001 0.00002 2.63332 R28 2.60506 -0.00000 -0.00000 -0.00000 -0.00000 2.60505 R29 2.05076 -0.00000 -0.00000 -0.00000 -0.00000 2.05076 R30 2.57561 -0.00001 -0.00000 -0.00001 -0.00002 2.57559 R31 2.60824 -0.00000 0.00000 -0.00000 0.00000 2.60824 R32 2.04207 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R33 2.64154 -0.00001 -0.00001 -0.00001 -0.00002 2.64153 R34 2.03561 -0.00000 -0.00000 -0.00000 -0.00000 2.03560 R35 2.77414 0.00000 0.00000 0.00000 0.00001 2.77415 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64167 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 0.00000 -0.00000 0.00000 -0.00000 2.61195 R39 2.04162 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64175 0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69863 -0.00000 -0.00000 -0.00001 -0.00001 2.69862 R44 2.61066 -0.00000 -0.00000 -0.00000 -0.00001 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 -0.00000 -0.00000 -0.00000 -0.00000 2.04038 A1 1.55303 -0.00000 0.00000 -0.00001 -0.00001 1.55302 A2 1.90389 -0.00000 0.00000 -0.00001 -0.00000 1.90388 A3 1.78862 0.00000 -0.00000 0.00000 0.00000 1.78862 A4 1.78464 0.00000 -0.00000 -0.00000 -0.00001 1.78463 A5 1.91558 -0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10525 -0.00001 -0.00000 -0.00002 -0.00002 2.10523 A7 2.25475 0.00001 0.00001 0.00003 0.00004 2.25479 A8 1.95789 0.00000 0.00001 0.00000 0.00001 1.95790 A9 2.01097 -0.00000 0.00001 -0.00000 0.00000 2.01098 A10 2.15060 0.00000 -0.00000 0.00001 0.00001 2.15061 A11 2.12158 0.00000 -0.00000 -0.00000 -0.00001 2.12158 A12 1.92483 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21911 0.00000 -0.00000 0.00001 0.00000 2.21912 A14 2.13924 -0.00000 0.00000 -0.00000 -0.00000 2.13924 A15 1.93236 -0.00001 0.00000 -0.00002 -0.00002 1.93235 A16 1.87824 0.00000 0.00000 -0.00002 -0.00002 1.87822 A17 1.91795 0.00000 -0.00000 0.00003 0.00003 1.91797 A18 1.92720 0.00000 0.00000 -0.00001 -0.00001 1.92719 A19 1.88695 0.00000 -0.00000 0.00002 0.00002 1.88697 A20 1.92144 -0.00000 0.00000 -0.00001 -0.00001 1.92143 A21 1.83233 -0.00000 -0.00001 -0.00001 -0.00001 1.83231 A22 1.94782 0.00001 -0.00002 0.00004 0.00002 1.94784 A23 1.95873 -0.00001 0.00001 -0.00003 -0.00002 1.95872 A24 1.91794 -0.00000 0.00001 0.00001 0.00001 1.91795 A25 1.96087 0.00001 0.00002 0.00007 0.00009 1.96095 A26 1.84818 -0.00001 -0.00001 -0.00007 -0.00009 1.84810 A27 2.09277 0.00001 -0.00002 0.00003 0.00002 2.09279 A28 2.11928 -0.00001 0.00001 -0.00003 -0.00002 2.11926 A29 2.06765 -0.00000 0.00001 -0.00001 -0.00000 2.06765 A30 2.07037 0.00000 -0.00000 0.00000 0.00000 2.07038 A31 2.13767 -0.00000 -0.00001 -0.00002 -0.00003 2.13765 A32 2.07316 0.00000 0.00001 0.00001 0.00003 2.07319 A33 2.06410 0.00000 0.00000 0.00001 0.00001 2.06412 A34 2.08932 0.00000 -0.00000 -0.00000 -0.00000 2.08931 A35 2.12833 -0.00000 -0.00000 -0.00001 -0.00001 2.12832 A36 2.07089 0.00000 -0.00000 0.00001 0.00001 2.07091 A37 2.06410 -0.00000 0.00000 -0.00002 -0.00002 2.06408 A38 2.14669 0.00000 -0.00000 0.00001 0.00001 2.14670 A39 2.08664 -0.00000 0.00000 -0.00002 -0.00001 2.08663 A40 2.04628 -0.00001 0.00001 -0.00003 -0.00002 2.04626 A41 2.09875 0.00000 -0.00000 0.00001 0.00000 2.09875 A42 2.13696 0.00001 -0.00001 0.00002 0.00001 2.13697 A43 2.22788 -0.00001 0.00000 -0.00002 -0.00001 2.22787 A44 2.04303 0.00000 -0.00001 -0.00001 -0.00002 2.04301 A45 2.01215 0.00001 0.00000 0.00002 0.00003 2.01218 A46 1.96742 0.00000 -0.00001 -0.00000 -0.00001 1.96742 A47 2.19273 -0.00001 -0.00000 -0.00003 -0.00003 2.19270 A48 2.12177 0.00001 0.00001 0.00002 0.00003 2.12180 A49 1.95009 0.00000 -0.00000 0.00001 0.00001 1.95009 A50 2.10118 -0.00000 -0.00001 0.00000 -0.00001 2.10118 A51 2.23189 -0.00000 0.00001 -0.00001 -0.00000 2.23189 A52 1.99632 -0.00000 0.00000 0.00000 0.00000 1.99632 A53 2.09712 0.00000 -0.00000 0.00000 -0.00000 2.09712 A54 2.18969 0.00000 0.00000 -0.00000 0.00000 2.18970 A55 2.12146 0.00000 0.00001 0.00001 0.00001 2.12147 A56 2.07983 -0.00000 -0.00000 -0.00000 -0.00001 2.07982 A57 2.08190 0.00000 -0.00000 -0.00000 -0.00000 2.08189 A58 2.10447 -0.00000 0.00000 -0.00000 0.00000 2.10447 A59 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A60 2.07237 -0.00000 -0.00000 -0.00000 -0.00001 2.07236 A61 2.08910 -0.00000 0.00000 0.00000 0.00000 2.08911 A62 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 0.00000 -0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 0.00000 -0.00000 -0.00000 -0.00001 2.09727 A65 2.09185 -0.00000 0.00000 -0.00000 -0.00000 2.09185 A66 2.09406 0.00000 0.00000 0.00001 0.00001 2.09406 A67 2.08879 -0.00000 0.00000 0.00000 0.00000 2.08879 A68 2.09287 0.00000 -0.00000 -0.00000 -0.00000 2.09287 A69 2.10152 0.00000 -0.00000 0.00000 0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 -0.00000 -0.00000 -0.00001 -0.00001 2.07785 A72 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10050 A73 3.14109 0.00000 -0.00001 0.00000 -0.00000 3.14109 A74 3.14136 -0.00000 -0.00003 -0.00003 -0.00006 3.14130 D1 -0.00457 0.00000 -0.00002 0.00004 0.00003 -0.00454 D2 3.08341 -0.00000 -0.00003 -0.00002 -0.00005 3.08336 D3 0.00006 -0.00000 0.00002 -0.00005 -0.00003 0.00004 D4 3.13430 -0.00000 0.00004 -0.00002 0.00002 3.13432 D5 -2.85207 0.00000 -0.00010 -0.00014 -0.00025 -2.85232 D6 -0.77516 0.00000 -0.00011 -0.00012 -0.00023 -0.77539 D7 1.29626 -0.00001 -0.00013 -0.00020 -0.00033 1.29593 D8 0.00372 -0.00000 0.00002 -0.00008 -0.00006 0.00366 D9 3.13782 0.00000 -0.00000 0.00001 0.00001 3.13784 D10 -0.01222 0.00000 -0.00000 0.00004 0.00003 -0.01218 D11 3.13215 0.00000 -0.00001 0.00001 -0.00000 3.13215 D12 -0.01342 -0.00000 0.00002 -0.00006 -0.00003 -0.01345 D13 -3.03455 -0.00000 -0.00001 -0.00021 -0.00021 -3.03477 D14 0.00600 0.00000 -0.00003 0.00009 0.00006 0.00606 D15 -3.12824 0.00000 -0.00001 -0.00001 -0.00002 -3.12826 D16 0.01698 0.00000 -0.00001 0.00001 -0.00000 0.01698 D17 -3.12723 0.00000 -0.00000 0.00004 0.00003 -3.12720 D18 3.02476 0.00000 0.00002 0.00017 0.00019 3.02496 D19 -0.11945 0.00000 0.00003 0.00020 0.00023 -0.11922 D20 1.75042 0.00000 0.00004 0.00012 0.00016 1.75058 D21 -0.35726 0.00000 0.00004 0.00015 0.00019 -0.35707 D22 -2.44950 0.00000 0.00004 0.00015 0.00019 -2.44931 D23 -1.24474 -0.00000 0.00000 -0.00006 -0.00006 -1.24479 D24 2.93077 -0.00000 0.00000 -0.00003 -0.00003 2.93074 D25 0.83853 -0.00000 0.00000 -0.00003 -0.00002 0.83850 D26 0.00796 -0.00000 0.00001 -0.00003 -0.00002 0.00795 D27 -3.08249 0.00000 0.00002 0.00004 0.00006 -3.08243 D28 -0.00805 -0.00000 0.00001 -0.00001 -0.00000 -0.00806 D29 -3.13943 -0.00000 -0.00001 0.00000 -0.00001 -3.13944 D30 1.21199 0.00000 -0.00004 0.00006 0.00002 1.21201 D31 -0.88486 -0.00000 -0.00002 0.00002 -0.00000 -0.88487 D32 -2.93773 0.00000 -0.00002 0.00006 0.00004 -2.93769 D33 -2.99285 0.00000 -0.00004 0.00003 -0.00002 -2.99286 D34 1.19349 -0.00000 -0.00002 -0.00002 -0.00004 1.19345 D35 -0.85938 -0.00000 -0.00002 0.00002 0.00000 -0.85938 D36 -0.88984 0.00000 -0.00004 0.00003 -0.00002 -0.88985 D37 -2.98669 -0.00000 -0.00002 -0.00002 -0.00004 -2.98673 D38 1.24363 -0.00000 -0.00002 0.00002 0.00000 1.24363 D39 -0.06817 -0.00000 -0.00000 0.00005 0.00005 -0.06812 D40 -3.11874 -0.00000 -0.00000 0.00010 0.00010 -3.11864 D41 1.95710 -0.00000 -0.00002 0.00007 0.00005 1.95716 D42 -1.09347 -0.00000 -0.00002 0.00013 0.00011 -1.09336 D43 -2.20438 0.00001 0.00000 0.00011 0.00011 -2.20427 D44 1.02823 0.00001 -0.00000 0.00017 0.00017 1.02840 D45 0.09303 -0.00000 0.00004 0.00001 0.00005 0.09308 D46 -3.03098 -0.00000 0.00005 0.00003 0.00008 -3.03090 D47 -1.96707 -0.00000 0.00003 -0.00001 0.00002 -1.96705 D48 1.19211 0.00000 0.00004 0.00002 0.00005 1.19216 D49 2.22227 0.00000 0.00002 -0.00001 0.00001 2.22227 D50 -0.90174 0.00000 0.00003 0.00001 0.00004 -0.90170 D51 -3.08241 0.00000 0.00002 0.00004 0.00006 -3.08235 D52 -0.00916 0.00000 0.00001 0.00002 0.00004 -0.00913 D53 -0.02917 -0.00000 0.00002 -0.00001 0.00001 -0.02916 D54 3.04409 -0.00000 0.00001 -0.00003 -0.00002 3.04407 D55 0.04815 0.00000 -0.00003 0.00000 -0.00003 0.04812 D56 3.13725 -0.00000 -0.00003 -0.00006 -0.00009 3.13715 D57 -3.00370 0.00000 -0.00003 0.00005 0.00002 -3.00368 D58 0.08540 0.00000 -0.00003 -0.00001 -0.00004 0.08536 D59 3.13768 -0.00000 0.00001 0.00000 0.00002 3.13770 D60 -0.06175 0.00000 -0.00000 0.00001 0.00001 -0.06173 D61 0.06186 -0.00000 0.00002 0.00002 0.00004 0.06191 D62 -3.13756 0.00000 0.00001 0.00003 0.00004 -3.13753 D63 -3.10142 0.00000 -0.00003 0.00003 0.00000 -3.10142 D64 0.09719 0.00000 -0.00002 0.00002 0.00000 0.09719 D65 0.09882 0.00000 -0.00001 0.00002 0.00001 0.09882 D66 -2.98576 0.00000 0.00000 0.00001 0.00001 -2.98575 D67 -0.04280 -0.00000 0.00000 -0.00004 -0.00004 -0.04284 D68 3.03891 -0.00000 -0.00001 -0.00004 -0.00004 3.03887 D69 3.03885 -0.00000 0.00002 -0.00002 -0.00001 3.03885 D70 -0.04871 0.00000 0.00002 0.00004 0.00006 -0.04865 D71 0.09196 0.00000 0.00005 0.00009 0.00014 0.09211 D72 -3.10768 -0.00000 0.00004 0.00002 0.00006 -3.10762 D73 -3.06695 0.00000 0.00005 0.00007 0.00011 -3.06684 D74 0.01659 -0.00000 0.00003 -0.00001 0.00003 0.01662 D75 0.00451 0.00000 -0.00002 0.00005 0.00002 0.00453 D76 3.13526 0.00000 -0.00000 0.00003 0.00002 3.13528 D77 -3.12905 0.00000 -0.00004 0.00001 -0.00002 -3.12907 D78 0.00170 -0.00000 -0.00002 -0.00000 -0.00002 0.00168 D79 -3.07747 -0.00000 -0.00029 0.00006 -0.00023 -3.07770 D80 0.06480 -0.00000 -0.00028 0.00005 -0.00023 0.06458 D81 0.07554 0.00000 -0.00031 0.00008 -0.00023 0.07531 D82 -3.06537 -0.00000 -0.00030 0.00007 -0.00023 -3.06560 D83 -3.13837 -0.00000 0.00000 -0.00000 -0.00000 -3.13837 D84 0.00873 -0.00000 -0.00002 0.00001 -0.00002 0.00871 D85 0.00254 0.00000 -0.00001 0.00000 -0.00000 0.00254 D86 -3.13354 0.00000 -0.00003 0.00001 -0.00002 -3.13356 D87 3.13859 0.00000 -0.00000 0.00000 0.00000 3.13859 D88 -0.00162 0.00000 -0.00000 0.00000 0.00000 -0.00162 D89 -0.00234 -0.00000 0.00001 -0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00001 -0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14075 -0.00000 -0.00001 0.00000 -0.00000 -3.14075 D93 3.13531 -0.00000 0.00002 -0.00001 0.00001 3.13533 D94 -0.00456 -0.00000 0.00002 -0.00001 0.00001 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14120 0.00000 -0.00000 0.00001 0.00000 3.14121 D97 3.13887 0.00000 0.00001 -0.00000 0.00001 3.13888 D98 -0.00210 0.00000 0.00001 0.00000 0.00001 -0.00209 D99 0.00121 -0.00000 -0.00000 -0.00000 -0.00000 0.00121 D100 -3.14120 0.00000 -0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 0.00000 -0.00023 D103 0.00048 0.00000 -0.00000 0.00000 -0.00000 0.00048 D104 3.14067 0.00000 -0.00000 0.00000 0.00000 3.14067 D105 -3.14029 -0.00000 -0.00000 -0.00000 -0.00001 -3.14029 D106 -0.00010 -0.00000 -0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000885 0.000006 NO RMS Displacement 0.000172 0.000004 NO Predicted change in Energy=-7.785790D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233843 5.336096 7.763131 2 9 0 -0.208794 7.358179 1.453408 3 9 0 3.029120 10.099942 4.840976 4 8 0 2.782893 5.893739 5.091173 5 1 0 1.837799 5.707647 5.036029 6 7 0 4.851768 6.240108 1.504363 7 7 0 4.808567 8.241272 2.550186 8 7 0 4.710788 7.232962 3.444619 9 7 0 1.916235 7.709232 8.767848 10 7 0 -0.156444 9.187715 15.911425 11 6 0 4.894778 7.593322 1.406921 12 6 0 4.725836 6.052055 2.801701 13 6 0 4.463179 7.508055 4.834760 14 6 0 2.973697 7.286617 5.178687 15 6 0 2.074296 8.054525 4.161507 16 6 0 1.282260 7.344771 3.259925 17 6 0 0.549734 8.050758 2.323116 18 6 0 0.525759 9.443905 2.303338 19 6 0 1.347113 10.131561 3.171016 20 6 0 2.119735 9.440165 4.055691 21 6 0 2.621759 7.813850 6.505082 22 6 0 2.249721 7.098303 7.625167 23 6 0 1.780162 5.496554 9.376857 24 6 0 1.658557 6.838347 9.749347 25 6 0 1.271875 7.320918 11.080766 26 6 0 1.069484 6.440994 12.147012 27 6 0 0.701965 6.917077 13.391481 28 6 0 0.532430 8.290678 13.584866 29 6 0 0.734734 9.179528 12.525004 30 6 0 1.101696 8.693316 11.285051 31 6 0 0.152303 8.786181 14.869118 32 1 0 4.998782 8.114527 0.469985 33 1 0 4.645962 5.110915 3.317067 34 1 0 1.267359 6.266234 3.225920 35 1 0 -0.179489 9.936376 1.641678 36 1 0 2.637709 8.887403 6.627364 37 1 0 1.614048 4.623512 9.985589 38 1 0 1.201967 5.376764 12.016343 39 1 0 0.547197 6.233878 14.213378 40 1 0 0.602929 10.240394 12.679109 41 1 0 1.259929 9.370003 10.458701 42 1 0 4.744997 8.537483 5.020491 43 1 0 5.056764 6.840140 5.455809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061720 0.000000 3 F 5.644969 5.429269 0.000000 4 O 2.784202 4.932353 4.220826 0.000000 5 H 2.780645 4.443869 4.555167 0.964818 0.000000 6 N 6.844191 5.182852 5.417873 4.155168 4.673349 7 N 6.499541 5.211207 3.445113 4.008850 4.628621 8 N 5.327560 5.308755 3.605190 2.867304 3.621220 9 N 2.596556 7.624960 4.730151 4.191068 4.235442 10 N 9.324330 14.573407 11.555726 11.686224 11.591467 11 C 7.251003 5.109197 4.642904 4.574096 5.106008 12 C 5.598073 5.279624 4.839719 3.006954 3.667642 13 C 4.273488 5.769170 2.962169 2.344168 3.189764 14 C 3.321335 4.900109 2.834064 1.408607 1.950323 15 C 4.515198 3.609875 2.357349 2.456702 2.515663 16 C 5.021867 2.342418 3.625219 2.776844 2.478577 17 C 6.308674 1.345891 4.084866 4.159551 3.809091 18 C 7.042797 2.369009 3.624474 5.046816 4.811307 19 C 6.698529 3.614232 2.370425 4.869045 4.825978 20 C 5.531864 4.065537 1.370751 3.753550 3.869399 21 C 2.805785 5.808535 2.856818 2.389964 2.684922 22 C 1.767670 6.648491 4.167615 2.855937 2.967699 23 C 1.683950 8.378702 6.582196 4.419312 4.346340 24 C 2.555928 8.519379 6.050500 4.884159 4.850359 25 C 3.983919 9.740626 7.053075 6.339973 6.281860 26 C 4.668506 10.808718 8.402752 7.281492 7.189867 27 C 6.043548 11.980886 9.415806 8.618155 8.518593 28 C 6.746625 12.189800 9.271596 9.107838 9.025444 29 C 6.300376 11.260008 8.071905 8.381719 8.327993 30 C 4.995659 10.008055 6.871656 7.002013 6.964650 31 C 8.168902 13.496327 10.515021 10.530643 10.440686 32 H 8.279767 5.353319 5.189123 5.585466 6.052573 33 H 5.063250 5.664987 5.461398 2.689106 3.346147 34 H 4.731335 2.552091 4.517690 2.432029 1.978362 35 H 8.028632 2.585229 4.534031 6.084212 5.785605 36 H 3.750314 6.100075 2.194227 3.367935 3.644593 37 H 2.414797 9.143263 7.645964 5.189893 5.071840 38 H 4.376784 10.839365 8.782527 7.122119 7.017019 39 H 6.727293 12.831695 10.437831 9.398333 9.282581 40 H 7.132942 11.618193 8.206245 9.012349 8.971476 41 H 4.948436 9.343440 5.934786 6.573750 6.569031 42 H 4.906816 6.217305 2.327603 3.293057 4.057094 43 H 3.943953 6.634280 3.887888 2.489804 3.438094 6 7 8 9 10 6 N 0.000000 7 N 2.258377 0.000000 8 N 2.184085 1.351392 0.000000 9 N 7.970815 6.878079 6.031013 0.000000 10 N 15.534928 14.285299 13.525244 7.583706 0.000000 11 C 1.357399 1.316938 2.077481 7.941561 15.441423 12 C 1.316932 2.205170 1.344661 6.799633 14.336453 13 C 3.584723 2.424083 1.438568 4.690051 12.118361 14 C 4.257110 3.344716 2.455067 3.765489 11.340354 15 C 4.250514 3.179224 2.853065 4.621968 12.013363 16 C 4.128398 3.707058 3.435319 5.556255 12.865720 17 C 4.738808 4.269134 4.386448 6.596857 13.654065 18 C 5.442153 4.455300 4.868804 6.836110 13.627585 19 C 5.495793 3.992528 4.448712 6.125039 12.863497 20 C 4.920736 3.306616 3.458137 5.024138 12.074897 21 C 5.697087 4.539385 3.750720 2.372513 9.903797 22 C 6.706071 5.797370 4.853036 1.337971 8.877913 23 C 8.483148 7.956642 6.840697 2.298990 7.750851 24 C 8.861955 7.982398 7.015798 1.337228 6.839953 25 C 10.280627 9.280412 8.375238 2.432197 5.372177 26 C 11.296549 10.455659 9.466676 3.707313 4.818524 27 C 12.608836 11.668391 10.728956 4.845611 3.498968 28 C 12.992308 11.834354 11.018259 5.045459 2.586909 29 C 12.126199 10.815426 10.102055 4.204038 3.501729 30 C 10.758398 9.499637 8.753888 2.822801 4.819822 31 C 14.393893 13.180812 12.398042 6.441799 1.158860 32 H 2.145926 2.092721 3.115854 8.861201 16.314599 33 H 2.145538 3.227023 2.126865 6.626739 14.081947 34 H 3.976485 4.110662 3.583238 5.763353 13.095201 35 H 6.244581 5.345977 5.871444 7.754646 14.289391 36 H 6.177003 4.664063 4.143030 2.547604 9.700065 37 H 9.221032 8.864444 7.693070 3.331048 7.686489 38 H 11.161010 10.527160 9.446255 4.062426 5.616074 39 H 13.418213 12.578511 11.588780 5.805578 3.479026 40 H 12.606739 11.148047 10.544902 4.840405 3.483195 41 H 10.142866 8.741366 8.103871 2.459245 5.636624 42 H 4.201486 2.488812 2.046049 4.767660 11.960743 43 H 4.001998 3.235338 2.078194 4.646273 11.916734 11 12 13 14 15 11 C 0.000000 12 C 2.085535 0.000000 13 C 3.455955 2.514409 0.000000 14 C 4.243918 3.200656 1.544628 0.000000 15 C 3.969329 3.590213 2.541389 1.559892 0.000000 16 C 4.067639 3.706657 3.553169 2.558513 1.394246 17 C 4.464086 4.654426 4.681658 3.822799 2.388301 18 C 4.828721 5.421592 5.065460 4.349014 2.789469 19 C 4.705381 5.309852 4.400078 3.843205 2.413284 20 C 4.257661 4.454610 3.135559 2.574518 1.390417 21 C 5.586277 4.609349 2.504858 1.470088 2.418674 22 C 6.775541 5.521921 3.585201 2.558294 3.597510 23 C 8.810060 7.226221 5.645827 4.717360 5.816323 24 C 8.979932 7.635198 5.698033 4.777183 5.733750 25 C 10.333582 9.059956 7.016555 6.142632 7.004157 26 C 11.459070 10.042661 8.131717 7.273147 8.208619 27 C 12.714821 11.361481 9.365546 8.529204 9.400506 28 C 12.954486 11.784428 9.624325 8.810889 9.551587 29 C 11.976385 10.965976 8.708328 7.909769 8.544481 30 C 10.638370 9.595722 7.369577 6.539945 7.217956 31 C 14.322875 13.191483 10.995708 10.203598 10.903317 32 H 1.077182 3.124930 4.439137 5.192136 4.709941 33 H 3.142119 1.075977 2.843076 3.315988 3.998923 34 H 4.269437 3.490974 3.787314 2.786767 2.173581 35 H 5.594032 6.363633 6.135705 5.429019 3.869166 36 H 5.832841 5.199536 2.906608 2.184965 2.663000 37 H 9.652799 7.958155 6.555088 5.661015 6.775221 38 H 11.450319 9.888544 8.170253 7.317110 8.344448 39 H 13.592457 12.154031 10.242896 9.413916 10.328935 40 H 12.348651 11.493640 9.159750 8.402481 8.915856 41 H 9.914810 9.036092 6.734714 5.929254 6.484469 42 H 3.737882 3.331779 1.083346 2.174211 2.846708 43 H 4.121531 2.788347 1.088189 2.148326 3.470600 16 17 18 19 20 16 C 0.000000 17 C 1.382976 0.000000 18 C 2.427698 1.393494 0.000000 19 C 2.788962 2.384216 1.378535 0.000000 20 C 2.392757 2.719774 2.368864 1.362946 0.000000 21 C 3.541940 4.673141 4.970408 4.255879 2.982691 22 C 4.477953 5.648793 6.065951 5.463956 4.271109 23 C 6.409421 7.602182 8.196938 7.757789 6.631908 24 C 6.520020 7.605809 7.969643 7.363199 6.276931 25 C 7.820885 8.817630 9.061292 8.394613 7.386594 26 C 8.935458 9.968471 10.305874 9.709061 8.692959 27 C 10.157169 11.127313 11.373778 10.733454 9.774100 28 C 10.395258 11.264318 11.340320 10.606641 9.728619 29 C 9.460857 10.265810 10.227220 9.422233 8.585769 30 C 8.139645 9.001879 9.031404 8.244170 7.338790 31 C 11.752780 12.573821 12.588523 11.835676 11.010390 32 H 4.710501 4.819977 5.013617 4.969776 4.785761 33 H 4.038301 5.139037 6.064530 6.009211 5.066537 34 H 1.079176 2.124750 3.390976 3.866539 3.389529 35 H 3.387012 2.133467 1.085217 2.169674 3.370477 36 H 3.944186 4.856558 4.844298 3.893572 2.680922 37 H 7.262913 8.461222 9.134416 8.766315 7.656342 38 H 8.975208 10.076423 10.551842 10.043355 8.984738 39 H 11.034153 12.028274 12.335063 11.737357 10.767161 40 H 9.877609 10.585080 10.406583 9.537793 8.792292 41 H 7.478264 8.272395 8.188676 7.327887 6.460861 42 H 4.063582 5.011283 5.099656 4.184167 2.938992 43 H 4.395844 5.620736 6.103087 5.460333 4.164925 21 22 23 24 25 21 C 0.000000 22 C 1.380221 0.000000 23 C 3.784870 2.419609 0.000000 24 C 3.522019 2.220178 1.397837 0.000000 25 C 4.796046 3.598181 2.547542 1.468018 0.000000 26 C 6.010463 4.719332 3.011775 2.500739 1.397179 27 C 7.205019 5.973171 4.392903 3.766485 2.413977 28 C 7.397026 6.315762 5.203009 4.253073 2.785269 29 C 6.454874 5.534897 4.956616 3.746845 2.414285 30 C 5.092362 4.154128 3.784285 2.471718 1.397916 31 C 8.775007 7.728061 6.605793 5.681102 4.213318 32 H 6.493307 7.732184 9.825766 9.944460 11.274233 33 H 4.643995 5.315205 6.714356 7.299509 8.748920 34 H 3.870713 4.583748 6.220081 6.560141 7.925338 35 H 6.000401 7.053925 9.131553 8.871894 9.901690 36 H 1.080613 2.084952 4.448928 3.860589 4.914486 37 H 4.827802 3.478544 1.077196 2.227844 2.931296 38 H 6.191058 4.831554 2.704726 2.735685 2.158686 39 H 8.137441 6.859325 5.045372 4.639836 3.394123 40 H 6.934147 6.174706 5.898709 4.612134 3.394927 41 H 4.461760 3.764203 4.055199 2.659205 2.141462 42 H 2.689943 3.883553 6.084030 5.897055 7.090102 43 H 2.824595 3.557001 5.283556 5.475608 6.796815 26 27 28 29 30 26 C 0.000000 27 C 1.382182 0.000000 28 C 2.403577 1.397469 0.000000 29 C 2.784691 2.422919 1.397958 0.000000 30 C 2.411840 2.784216 2.403191 1.381502 0.000000 31 C 3.708232 2.445218 1.428049 2.447206 3.708842 32 H 12.433546 13.669732 13.855664 12.831205 11.510340 33 H 9.619160 10.968644 11.509114 10.799880 9.427841 34 H 8.924997 10.202053 10.580465 9.759300 8.418299 35 H 11.141799 12.163511 12.077040 10.947850 9.807205 36 H 6.237850 7.306338 7.293498 6.203935 4.908264 37 H 2.876028 4.206237 5.250980 5.289527 4.302838 38 H 1.080376 2.124517 3.376306 3.864978 3.397700 39 H 2.141389 1.079921 2.150737 3.400386 3.864118 40 H 3.864744 3.400253 2.150990 1.080074 2.141405 41 H 3.386113 3.863854 3.386311 2.140495 1.079721 42 H 8.288062 9.436382 9.547520 8.533004 7.248630 43 H 7.799354 9.052353 9.415690 8.609658 7.284016 31 32 33 34 35 31 C 0.000000 32 H 15.207712 0.000000 33 H 12.928667 4.153558 0.000000 34 H 11.964846 4.993484 3.571839 0.000000 35 H 13.281499 5.613064 7.026876 4.251251 0.000000 36 H 8.608949 6.639677 5.408605 4.507572 5.821856 37 H 6.581289 10.685988 7.341611 6.965045 10.053067 38 H 4.567740 12.459114 9.359977 8.835551 11.416311 39 H 2.664618 14.568263 11.695747 11.011081 13.125708 40 H 2.667197 13.149355 11.415143 10.276098 11.069304 41 H 4.584699 10.739166 8.978195 7.870613 8.951681 42 H 10.869690 4.577161 3.827901 4.524712 6.133828 43 H 10.791257 5.146442 2.780861 4.434114 7.180015 36 37 38 39 40 36 H 0.000000 37 H 5.523254 0.000000 38 H 6.589919 2.204803 0.000000 39 H 8.304158 4.648187 2.447516 0.000000 40 H 6.526449 6.310846 4.944998 4.290601 0.000000 41 H 4.100040 4.783139 4.286673 4.943770 2.473750 42 H 2.673041 7.055085 8.454889 10.365196 8.871926 43 H 3.378707 6.106116 7.748648 9.869082 9.141906 41 42 43 41 H 0.000000 42 H 6.512521 0.000000 43 H 6.770901 1.779796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356568 0.0584754 0.0557141 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7777583527 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7425455527 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= 0.000190 -0.000081 0.000040 Rot= 1.000000 0.000001 -0.000000 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 90. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2683 1735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1113. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2853 1719. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998525 A.U. after 6 cycles NFock= 6 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 -0.000001750 -0.000006468 0.000004048 2 9 0.000001664 0.000002765 0.000001874 3 9 0.000003581 0.000001307 0.000001786 4 8 -0.000008627 -0.000014238 -0.000000300 5 1 0.000003937 0.000000718 -0.000001151 6 7 0.000001374 0.000000263 -0.000002704 7 7 0.000004105 -0.000006501 -0.000002392 8 7 -0.000010611 -0.000006256 -0.000001495 9 7 0.000003456 -0.000001642 -0.000009830 10 7 0.000003141 0.000001034 0.000002875 11 6 -0.000004822 0.000007486 -0.000006942 12 6 0.000001190 0.000001495 0.000003316 13 6 -0.000005683 -0.000004538 0.000004901 14 6 0.000010903 0.000020791 -0.000003858 15 6 0.000002278 -0.000012003 0.000009466 16 6 -0.000002181 0.000006717 -0.000003561 17 6 -0.000006176 -0.000006504 -0.000004287 18 6 0.000001233 0.000006056 0.000004028 19 6 0.000003398 0.000001669 0.000004443 20 6 -0.000006717 0.000005701 -0.000008981 21 6 -0.000005281 -0.000003553 -0.000002199 22 6 -0.000002353 0.000009069 0.000008707 23 6 0.000002241 0.000003433 -0.000006900 24 6 -0.000001329 -0.000004052 0.000006594 25 6 0.000001103 0.000000641 0.000000355 26 6 0.000002395 -0.000002611 -0.000003341 27 6 0.000000778 0.000000126 0.000004085 28 6 0.000002822 -0.000000489 0.000000161 29 6 0.000002013 0.000002966 0.000000391 30 6 0.000001840 -0.000000980 -0.000000013 31 6 0.000002853 -0.000003138 -0.000001683 32 1 -0.000001751 -0.000000466 -0.000001292 33 1 -0.000003581 0.000001062 0.000000288 34 1 -0.000001428 0.000000477 0.000003453 35 1 -0.000002401 0.000000096 0.000001160 36 1 0.000000072 -0.000000007 0.000000365 37 1 -0.000000089 -0.000000635 -0.000000523 38 1 0.000000536 0.000000434 0.000000569 39 1 0.000001952 -0.000000295 -0.000000799 40 1 0.000002935 -0.000001098 0.000000370 41 1 0.000001468 -0.000000023 0.000001089 42 1 0.000001584 -0.000000597 -0.000000906 43 1 -0.000000076 0.000001786 -0.000001169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020791 RMS 0.000004550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014135 RMS 0.000002079 Search for a local minimum. Step number 18 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -9.74D-09 DEPred=-7.79D-09 R= 1.25D+00 Trust test= 1.25D+00 RLast= 9.42D-04 DXMaxT set to 1.61D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00094 0.00524 0.00622 0.01077 0.01207 Eigenvalues --- 0.01248 0.01423 0.01554 0.01636 0.01838 Eigenvalues --- 0.01860 0.01901 0.02076 0.02118 0.02123 Eigenvalues --- 0.02155 0.02182 0.02188 0.02218 0.02223 Eigenvalues --- 0.02225 0.02228 0.02253 0.02259 0.02270 Eigenvalues --- 0.02279 0.02356 0.02370 0.02417 0.02455 Eigenvalues --- 0.02522 0.02555 0.02592 0.04012 0.05312 Eigenvalues --- 0.05560 0.05963 0.06542 0.06829 0.07398 Eigenvalues --- 0.08067 0.08214 0.09322 0.12160 0.12794 Eigenvalues --- 0.15651 0.15876 0.15969 0.16000 0.16002 Eigenvalues --- 0.16003 0.16010 0.16029 0.16061 0.16162 Eigenvalues --- 0.16321 0.16977 0.20597 0.22044 0.22128 Eigenvalues --- 0.22995 0.23317 0.23500 0.23643 0.23822 Eigenvalues --- 0.24079 0.24158 0.24825 0.24976 0.24987 Eigenvalues --- 0.25047 0.25189 0.25854 0.26017 0.26482 Eigenvalues --- 0.27912 0.28797 0.33228 0.33921 0.34914 Eigenvalues --- 0.35270 0.35457 0.35471 0.35801 0.35831 Eigenvalues --- 0.35878 0.35928 0.35981 0.36075 0.36168 Eigenvalues --- 0.36328 0.36447 0.37105 0.38717 0.40720 Eigenvalues --- 0.41037 0.41462 0.42221 0.42585 0.42962 Eigenvalues --- 0.44290 0.45054 0.45735 0.46144 0.46488 Eigenvalues --- 0.47246 0.47278 0.47309 0.47987 0.49269 Eigenvalues --- 0.50376 0.51263 0.52299 0.52501 0.53502 Eigenvalues --- 0.54334 0.54799 0.55063 0.55726 0.57176 Eigenvalues --- 0.61159 0.71221 1.28849 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-3.17419862D-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: 1.22654 -0.22654 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017654 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 3.34041 0.00000 0.00001 0.00002 0.00004 3.34045 R2 3.18220 -0.00001 0.00000 -0.00001 -0.00001 3.18220 R3 2.54337 -0.00000 -0.00000 -0.00001 -0.00001 2.54335 R4 2.59034 0.00000 0.00001 0.00001 0.00002 2.59036 R5 1.82324 -0.00001 -0.00000 -0.00001 -0.00001 1.82323 R6 2.66188 0.00001 0.00000 0.00003 0.00004 2.66192 R7 2.56511 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48864 0.00001 -0.00000 0.00000 -0.00000 2.48864 R9 2.55376 0.00000 -0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 -0.00000 -0.00000 -0.00000 -0.00000 2.48865 R11 2.54104 -0.00000 0.00000 -0.00000 -0.00000 2.54104 R12 2.71850 0.00000 -0.00000 0.00001 0.00001 2.71851 R13 2.52840 -0.00001 -0.00001 -0.00002 -0.00002 2.52838 R14 2.52699 0.00000 0.00000 0.00000 0.00001 2.52700 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 0.00000 -0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 -0.00000 -0.00000 -0.00000 2.03330 R18 2.91892 -0.00001 -0.00001 -0.00002 -0.00004 2.91889 R19 2.04723 0.00000 -0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 -0.00000 -0.00000 -0.00000 -0.00000 2.05638 R21 2.94777 -0.00001 0.00000 -0.00002 -0.00002 2.94775 R22 2.77806 -0.00000 0.00000 0.00001 0.00001 2.77807 R23 2.63474 -0.00000 0.00000 0.00000 0.00000 2.63474 R24 2.62751 0.00001 0.00000 0.00001 0.00001 2.62752 R25 2.61345 -0.00000 -0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 0.00000 -0.00000 0.00000 -0.00000 2.03935 R27 2.63332 0.00000 0.00000 0.00001 0.00001 2.63334 R28 2.60505 0.00000 -0.00000 0.00000 0.00000 2.60505 R29 2.05076 0.00000 -0.00000 0.00000 0.00000 2.05076 R30 2.57559 -0.00000 -0.00000 -0.00001 -0.00001 2.57558 R31 2.60824 0.00000 0.00000 0.00000 0.00000 2.60824 R32 2.04206 0.00000 -0.00000 0.00000 -0.00000 2.04206 R33 2.64153 -0.00000 -0.00000 -0.00000 -0.00001 2.64152 R34 2.03560 0.00000 -0.00000 0.00000 -0.00000 2.03560 R35 2.77415 -0.00000 0.00000 -0.00000 -0.00000 2.77415 R36 2.64029 -0.00000 -0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 0.00000 -0.00000 0.00000 0.00000 2.61195 R39 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 -0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 -0.00000 -0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 -0.00000 -0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 -0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 -0.00000 -0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 -0.00000 -0.00000 -0.00000 -0.00000 2.04038 A1 1.55302 -0.00000 -0.00000 -0.00001 -0.00001 1.55301 A2 1.90388 0.00000 -0.00000 0.00001 0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78463 0.00001 -0.00000 0.00001 0.00001 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91558 A6 2.10523 0.00000 -0.00001 -0.00000 -0.00001 2.10522 A7 2.25479 0.00000 0.00001 0.00002 0.00003 2.25483 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01098 -0.00001 0.00000 -0.00001 -0.00001 2.01097 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12158 0.00000 -0.00000 0.00001 0.00000 2.12158 A12 1.92482 0.00000 -0.00000 0.00000 0.00000 1.92482 A13 2.21912 0.00000 0.00000 0.00001 0.00001 2.21913 A14 2.13924 -0.00000 -0.00000 -0.00001 -0.00001 2.13923 A15 1.93235 -0.00000 -0.00000 -0.00000 -0.00001 1.93234 A16 1.87822 -0.00000 -0.00000 -0.00001 -0.00002 1.87820 A17 1.91797 0.00000 0.00001 0.00000 0.00001 1.91798 A18 1.92719 0.00000 -0.00000 0.00001 0.00001 1.92721 A19 1.88697 0.00000 0.00000 0.00001 0.00002 1.88699 A20 1.92143 -0.00000 -0.00000 -0.00001 -0.00002 1.92141 A21 1.83231 -0.00000 -0.00000 -0.00001 -0.00001 1.83230 A22 1.94784 0.00000 0.00001 -0.00001 -0.00000 1.94784 A23 1.95872 -0.00000 -0.00000 -0.00000 -0.00001 1.95871 A24 1.91795 0.00000 0.00000 0.00003 0.00003 1.91799 A25 1.96095 0.00000 0.00002 0.00004 0.00006 1.96102 A26 1.84810 -0.00000 -0.00002 -0.00005 -0.00007 1.84803 A27 2.09279 0.00000 0.00000 0.00002 0.00002 2.09281 A28 2.11926 0.00000 -0.00000 -0.00000 -0.00001 2.11925 A29 2.06765 -0.00000 -0.00000 -0.00001 -0.00001 2.06764 A30 2.07038 0.00000 0.00000 0.00001 0.00001 2.07038 A31 2.13765 -0.00000 -0.00001 -0.00002 -0.00002 2.13762 A32 2.07319 0.00000 0.00001 0.00001 0.00002 2.07321 A33 2.06412 0.00000 0.00000 0.00000 0.00001 2.06412 A34 2.08931 0.00000 -0.00000 0.00001 0.00000 2.08932 A35 2.12832 -0.00000 -0.00000 -0.00001 -0.00001 2.12830 A36 2.07091 0.00000 0.00000 0.00001 0.00001 2.07092 A37 2.06408 -0.00000 -0.00000 -0.00002 -0.00002 2.06406 A38 2.14670 0.00000 0.00000 0.00001 0.00001 2.14671 A39 2.08663 -0.00000 -0.00000 -0.00001 -0.00002 2.08661 A40 2.04626 -0.00000 -0.00000 -0.00001 -0.00002 2.04625 A41 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13697 0.00000 0.00000 0.00001 0.00002 2.13699 A43 2.22787 0.00000 -0.00000 0.00002 0.00001 2.22788 A44 2.04301 -0.00000 -0.00000 -0.00001 -0.00001 2.04300 A45 2.01218 -0.00000 0.00001 -0.00001 0.00000 2.01218 A46 1.96742 0.00000 -0.00000 0.00000 -0.00000 1.96741 A47 2.19270 -0.00000 -0.00001 -0.00000 -0.00001 2.19269 A48 2.12180 -0.00000 0.00001 0.00000 0.00001 2.12181 A49 1.95009 0.00000 0.00000 0.00001 0.00001 1.95010 A50 2.10118 -0.00000 -0.00000 -0.00000 -0.00000 2.10117 A51 2.23189 -0.00000 -0.00000 -0.00001 -0.00001 2.23188 A52 1.99632 -0.00000 0.00000 -0.00000 -0.00000 1.99632 A53 2.09712 0.00000 -0.00000 0.00000 0.00000 2.09712 A54 2.18970 0.00000 0.00000 0.00000 0.00000 2.18970 A55 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A56 2.07982 0.00000 -0.00000 -0.00000 -0.00000 2.07982 A57 2.08189 0.00000 -0.00000 0.00000 0.00000 2.08190 A58 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10634 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 -0.00000 0.00000 -0.00000 2.07236 A61 2.08911 -0.00000 0.00000 -0.00000 0.00000 2.08911 A62 2.10069 -0.00000 -0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 0.00000 -0.00000 0.00000 0.00000 2.09339 A64 2.09727 0.00000 -0.00000 0.00000 0.00000 2.09727 A65 2.09185 -0.00000 -0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 0.00000 0.00000 2.09407 A67 2.08879 -0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09287 0.00000 -0.00000 0.00000 0.00000 2.09287 A69 2.10152 0.00000 0.00000 0.00000 0.00000 2.10153 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 0.00000 -0.00000 0.00000 -0.00000 2.07785 A72 2.10050 -0.00000 0.00000 -0.00000 -0.00000 2.10050 A73 3.14109 0.00000 -0.00000 0.00001 0.00001 3.14110 A74 3.14130 0.00000 -0.00001 -0.00000 -0.00001 3.14128 D1 -0.00454 -0.00000 0.00001 0.00003 0.00004 -0.00450 D2 3.08336 -0.00000 -0.00001 -0.00000 -0.00001 3.08334 D3 0.00004 0.00000 -0.00001 -0.00003 -0.00004 -0.00000 D4 3.13432 0.00000 0.00000 -0.00003 -0.00003 3.13429 D5 -2.85232 0.00000 -0.00006 0.00005 -0.00001 -2.85233 D6 -0.77539 0.00000 -0.00005 0.00007 0.00002 -0.77537 D7 1.29593 -0.00000 -0.00008 -0.00000 -0.00008 1.29586 D8 0.00366 0.00000 -0.00001 0.00005 0.00004 0.00370 D9 3.13784 -0.00000 0.00000 -0.00001 -0.00000 3.13784 D10 -0.01218 -0.00000 0.00001 -0.00000 0.00000 -0.01218 D11 3.13215 -0.00000 -0.00000 -0.00003 -0.00003 3.13211 D12 -0.01345 0.00000 -0.00001 0.00007 0.00006 -0.01338 D13 -3.03477 -0.00000 -0.00005 -0.00007 -0.00012 -3.03489 D14 0.00606 -0.00000 0.00001 -0.00008 -0.00007 0.00599 D15 -3.12826 -0.00000 -0.00000 -0.00002 -0.00002 -3.12828 D16 0.01698 -0.00000 -0.00000 -0.00005 -0.00005 0.01694 D17 -3.12720 -0.00000 0.00001 -0.00002 -0.00001 -3.12721 D18 3.02496 0.00000 0.00004 0.00011 0.00016 3.02511 D19 -0.11922 0.00000 0.00005 0.00014 0.00019 -0.11903 D20 1.75058 0.00000 0.00004 0.00012 0.00015 1.75073 D21 -0.35707 0.00000 0.00004 0.00011 0.00015 -0.35691 D22 -2.44931 0.00000 0.00004 0.00013 0.00018 -2.44913 D23 -1.24479 -0.00000 -0.00001 -0.00005 -0.00007 -1.24486 D24 2.93074 -0.00000 -0.00001 -0.00006 -0.00007 2.93068 D25 0.83850 0.00000 -0.00001 -0.00004 -0.00004 0.83846 D26 0.00795 0.00000 -0.00000 -0.00002 -0.00002 0.00793 D27 -3.08243 0.00000 0.00001 0.00001 0.00003 -3.08240 D28 -0.00806 -0.00000 -0.00000 -0.00001 -0.00001 -0.00807 D29 -3.13944 -0.00000 -0.00000 0.00001 0.00000 -3.13943 D30 1.21201 0.00000 0.00000 -0.00001 -0.00001 1.21200 D31 -0.88487 -0.00000 -0.00000 -0.00002 -0.00002 -0.88489 D32 -2.93769 0.00000 0.00001 0.00000 0.00001 -2.93768 D33 -2.99286 -0.00000 -0.00000 -0.00002 -0.00003 -2.99289 D34 1.19345 -0.00000 -0.00001 -0.00003 -0.00004 1.19341 D35 -0.85938 0.00000 0.00000 -0.00001 -0.00001 -0.85938 D36 -0.88985 -0.00000 -0.00000 -0.00003 -0.00003 -0.88988 D37 -2.98673 -0.00000 -0.00001 -0.00003 -0.00004 -2.98677 D38 1.24363 0.00000 0.00000 -0.00001 -0.00001 1.24362 D39 -0.06812 0.00000 0.00001 0.00005 0.00006 -0.06805 D40 -3.11864 0.00000 0.00002 0.00004 0.00006 -3.11858 D41 1.95716 -0.00000 0.00001 0.00006 0.00007 1.95723 D42 -1.09336 -0.00000 0.00002 0.00004 0.00007 -1.09330 D43 -2.20427 0.00000 0.00003 0.00010 0.00012 -2.20414 D44 1.02840 0.00000 0.00004 0.00008 0.00012 1.02852 D45 0.09308 0.00000 0.00001 0.00004 0.00005 0.09313 D46 -3.03090 0.00000 0.00002 0.00004 0.00006 -3.03084 D47 -1.96705 0.00000 0.00000 0.00002 0.00002 -1.96703 D48 1.19216 0.00000 0.00001 0.00002 0.00003 1.19219 D49 2.22227 -0.00000 0.00000 -0.00001 -0.00000 2.22227 D50 -0.90170 -0.00000 0.00001 -0.00001 0.00000 -0.90170 D51 -3.08235 -0.00000 0.00001 -0.00002 -0.00000 -3.08236 D52 -0.00913 0.00000 0.00001 0.00000 0.00001 -0.00911 D53 -0.02916 -0.00000 0.00000 -0.00000 0.00000 -0.02916 D54 3.04407 0.00000 -0.00000 0.00002 0.00001 3.04408 D55 0.04812 0.00000 -0.00001 0.00002 0.00001 0.04813 D56 3.13715 0.00000 -0.00002 0.00004 0.00002 3.13717 D57 -3.00368 0.00000 0.00000 0.00000 0.00001 -3.00367 D58 0.08536 0.00000 -0.00001 0.00002 0.00001 0.08538 D59 3.13770 -0.00000 0.00000 -0.00001 -0.00001 3.13769 D60 -0.06173 -0.00000 0.00000 -0.00003 -0.00003 -0.06176 D61 0.06191 -0.00000 0.00001 -0.00003 -0.00002 0.06189 D62 -3.13753 -0.00000 0.00001 -0.00005 -0.00004 -3.13757 D63 -3.10142 0.00000 0.00000 0.00002 0.00002 -3.10140 D64 0.09719 0.00000 0.00000 0.00004 0.00004 0.09723 D65 0.09882 0.00000 0.00000 0.00004 0.00004 0.09887 D66 -2.98575 0.00000 0.00000 0.00006 0.00006 -2.98569 D67 -0.04284 -0.00000 -0.00001 -0.00002 -0.00003 -0.04287 D68 3.03887 -0.00000 -0.00001 -0.00003 -0.00004 3.03882 D69 3.03885 -0.00000 -0.00000 0.00001 0.00001 3.03886 D70 -0.04865 -0.00000 0.00001 -0.00001 -0.00000 -0.04865 D71 0.09211 -0.00000 0.00003 0.00004 0.00007 0.09217 D72 -3.10762 -0.00000 0.00001 0.00000 0.00002 -3.10761 D73 -3.06684 0.00000 0.00003 0.00004 0.00006 -3.06678 D74 0.01662 -0.00000 0.00001 0.00001 0.00001 0.01663 D75 0.00453 -0.00000 0.00001 0.00003 0.00004 0.00457 D76 3.13528 0.00000 0.00001 0.00002 0.00002 3.13530 D77 -3.12907 -0.00000 -0.00001 0.00003 0.00002 -3.12905 D78 0.00168 0.00000 -0.00001 0.00001 0.00001 0.00169 D79 -3.07770 0.00000 -0.00005 0.00018 0.00013 -3.07757 D80 0.06458 0.00000 -0.00005 0.00017 0.00012 0.06470 D81 0.07531 0.00000 -0.00005 0.00020 0.00015 0.07546 D82 -3.06560 -0.00000 -0.00005 0.00019 0.00014 -3.06546 D83 -3.13837 -0.00000 -0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 -0.00000 -0.00000 0.00001 0.00001 0.00872 D85 0.00254 -0.00000 -0.00000 0.00000 0.00000 0.00254 D86 -3.13356 -0.00000 -0.00000 0.00002 0.00001 -3.13355 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 -0.00000 -0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14075 -0.00000 -0.00000 0.00000 0.00000 -3.14075 D93 3.13533 -0.00000 0.00000 -0.00002 -0.00001 3.13531 D94 -0.00455 -0.00000 0.00000 -0.00001 -0.00001 -0.00456 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 0.00000 0.00001 3.14121 D97 3.13888 0.00000 0.00000 -0.00000 -0.00000 3.13887 D98 -0.00209 0.00000 0.00000 -0.00000 0.00000 -0.00209 D99 0.00121 -0.00000 -0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D102 -0.00023 0.00000 0.00000 -0.00000 -0.00000 -0.00024 D103 0.00048 -0.00000 -0.00000 0.00000 0.00000 0.00048 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14029 -0.00000 -0.00000 0.00000 -0.00000 -3.14029 D106 -0.00011 -0.00000 -0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000819 0.000006 NO RMS Displacement 0.000177 0.000004 NO Predicted change in Energy=-3.216910D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233991 5.336066 7.763161 2 9 0 -0.209087 7.358358 1.453699 3 9 0 3.029384 10.099887 4.840922 4 8 0 2.782912 5.893703 5.091144 5 1 0 1.837815 5.707636 5.036041 6 7 0 4.851868 6.240049 1.504272 7 7 0 4.808720 8.241189 2.550136 8 7 0 4.710764 7.232869 3.444537 9 7 0 1.916232 7.709217 8.767812 10 7 0 -0.156607 9.187750 15.911330 11 6 0 4.894951 7.593265 1.406859 12 6 0 4.725818 6.051977 2.801595 13 6 0 4.463223 7.507973 4.834692 14 6 0 2.973764 7.286593 5.178669 15 6 0 2.074323 8.054539 4.161569 16 6 0 1.282138 7.344845 3.260070 17 6 0 0.549574 8.050877 2.323327 18 6 0 0.525689 9.444034 2.303570 19 6 0 1.347195 10.131640 3.171145 20 6 0 2.119853 9.440181 4.055728 21 6 0 2.621801 7.813825 6.505064 22 6 0 2.249755 7.098289 7.625155 23 6 0 1.780243 5.496549 9.376863 24 6 0 1.658585 6.838339 9.749330 25 6 0 1.271862 7.320918 11.080734 26 6 0 1.069650 6.441017 12.147032 27 6 0 0.702092 6.917110 13.391486 28 6 0 0.532342 8.290695 13.584801 29 6 0 0.734466 9.179522 12.524884 30 6 0 1.101467 8.693301 11.284948 31 6 0 0.152180 8.786202 14.869040 32 1 0 4.999060 8.114485 0.469943 33 1 0 4.645825 5.110837 3.316941 34 1 0 1.267153 6.266308 3.226099 35 1 0 -0.179629 9.936541 1.642010 36 1 0 2.637734 8.887380 6.627329 37 1 0 1.614140 4.623516 9.985611 38 1 0 1.202314 5.376804 12.016421 39 1 0 0.547464 6.233931 14.213424 40 1 0 0.602496 10.240375 12.678934 41 1 0 1.259565 9.369967 10.458556 42 1 0 4.745093 8.537391 5.020394 43 1 0 5.056821 6.840057 5.455724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061701 0.000000 3 F 5.645009 5.429268 0.000000 4 O 2.784233 4.932370 4.220822 0.000000 5 H 2.780685 4.443857 4.555193 0.964814 0.000000 6 N 6.844280 5.183284 5.417843 4.155260 4.673475 7 N 6.499585 5.211521 3.445068 4.008904 4.628703 8 N 5.327549 5.308872 3.605096 2.867280 3.621196 9 N 2.596563 7.624719 4.730209 4.191076 4.235398 10 N 9.324327 14.573007 11.555798 11.686229 11.591412 11 C 7.251085 5.109655 4.642874 4.574186 5.106138 12 C 5.598113 5.279843 4.839661 3.006987 3.667681 13 C 4.273475 5.769227 2.962085 2.344159 3.189753 14 C 3.321358 4.900112 2.834041 1.408626 1.950341 15 C 4.515203 3.609874 2.357352 2.456709 2.515669 16 C 5.021858 2.342416 3.625219 2.776863 2.478569 17 C 6.308665 1.345884 4.084872 4.159568 3.809089 18 C 7.042786 2.369012 3.624471 5.046828 4.811314 19 C 6.698548 3.614239 2.370427 4.869064 4.826008 20 C 5.531894 4.065526 1.370762 3.753564 3.869426 21 C 2.805797 5.808414 2.856847 2.389978 2.684902 22 C 1.767689 6.648339 4.167657 2.855958 2.967680 23 C 1.683946 8.378562 6.582236 4.419328 4.346333 24 C 2.555931 8.519162 6.050558 4.884174 4.850331 25 C 3.983920 9.740350 7.053142 6.339985 6.281823 26 C 4.668504 10.808518 8.402804 7.281509 7.189862 27 C 6.043547 11.980640 9.415865 8.618171 8.518578 28 C 6.746624 12.189447 9.271668 9.107846 9.025395 29 C 6.300376 11.259577 8.071989 8.381720 8.327914 30 C 4.995660 10.007652 6.871741 7.002015 6.964571 31 C 8.168898 13.495949 10.515095 10.530648 10.440632 32 H 8.279870 5.353905 5.189113 5.585578 6.052738 33 H 5.063255 5.665086 5.461320 2.689075 3.346102 34 H 4.731285 2.552109 4.517680 2.432026 1.978297 35 H 8.028600 2.585218 4.534036 6.084218 5.785600 36 H 3.750328 6.099897 2.194268 3.367944 3.644564 37 H 2.414793 9.143142 7.646004 5.189914 5.071843 38 H 4.376784 10.839267 8.782567 7.122144 7.017052 39 H 6.727290 12.831497 10.437880 9.398350 9.282584 40 H 7.132942 11.617685 8.206337 9.012344 8.971375 41 H 4.948436 9.342963 5.934885 6.573744 6.568920 42 H 4.906821 6.217342 2.327500 3.293061 4.057096 43 H 3.943935 6.634352 3.887798 2.489813 3.438097 6 7 8 9 10 6 N 0.000000 7 N 2.258374 0.000000 8 N 2.184086 1.351391 0.000000 9 N 7.970912 6.878153 6.031051 0.000000 10 N 15.535028 14.285375 13.525301 7.583704 0.000000 11 C 1.357401 1.316937 2.077485 7.941653 15.441512 12 C 1.316931 2.205165 1.344659 6.799704 14.336537 13 C 3.584742 2.424081 1.438572 4.690107 12.118431 14 C 4.257197 3.344773 2.455050 3.765492 11.340354 15 C 4.250689 3.179384 2.853086 4.621874 12.013246 16 C 4.128725 3.707319 3.435410 5.556084 12.865484 17 C 4.739164 4.269425 4.386542 6.596656 13.653754 18 C 5.442446 4.455557 4.868872 6.835908 13.627265 19 C 5.495969 3.992695 4.448732 6.124918 12.863307 20 C 4.920841 3.306720 3.458121 5.024086 12.074820 21 C 5.697183 4.539462 3.750747 2.372509 9.903790 22 C 6.706174 5.797442 4.853065 1.337960 8.877901 23 C 8.483240 7.956690 6.840705 2.298986 7.750846 24 C 8.862054 7.982464 7.015830 1.337231 6.839948 25 C 10.280727 9.280483 8.375279 2.432200 5.372173 26 C 11.296632 10.455700 9.466686 3.707311 4.818525 27 C 12.608923 11.668439 10.728978 4.845609 3.498968 28 C 12.992407 11.834429 11.018311 5.045458 2.586908 29 C 12.126310 10.815527 10.102134 4.204041 3.501727 30 C 10.758512 9.499741 8.753967 2.822806 4.819817 31 C 14.393991 13.180887 12.398096 6.441797 1.158861 32 H 2.145928 2.092722 3.115858 8.861304 16.314693 33 H 2.145540 3.227015 2.126856 6.626784 14.082017 34 H 3.976878 4.110934 3.583352 5.763148 13.094922 35 H 6.244917 5.346264 5.871532 7.754396 14.288971 36 H 6.177092 4.664145 4.143069 2.547608 9.700064 37 H 9.221126 8.864490 7.693078 3.331042 7.686477 38 H 11.161080 10.527175 9.446237 4.062424 5.616075 39 H 13.418289 12.578541 11.588783 5.805573 3.479030 40 H 12.606858 11.148167 10.545002 4.840407 3.483193 41 H 10.142989 8.741496 8.103976 2.459251 5.636620 42 H 4.201464 2.488767 2.046041 4.767753 11.960857 43 H 4.001999 3.235300 2.078204 4.646360 11.916844 11 12 13 14 15 11 C 0.000000 12 C 2.085537 0.000000 13 C 3.455967 2.514432 0.000000 14 C 4.244003 3.200696 1.544609 0.000000 15 C 3.969527 3.590294 2.541392 1.559880 0.000000 16 C 4.067987 3.706837 3.553216 2.558518 1.394246 17 C 4.464484 4.654606 4.681703 3.822801 2.388306 18 C 4.829067 5.421731 5.065480 4.349002 2.789467 19 C 4.705595 5.309926 4.400074 3.843198 2.413297 20 C 4.257790 4.454642 3.135538 2.574510 1.390425 21 C 5.586372 4.609412 2.504900 1.470093 2.418604 22 C 6.775638 5.521991 3.585242 2.558308 3.597446 23 C 8.810141 7.226276 5.645841 4.717370 5.816277 24 C 8.980023 7.635268 5.698076 4.777193 5.733677 25 C 10.333674 9.060032 7.016610 6.142639 7.004069 26 C 11.459141 10.042714 8.131730 7.273151 8.208558 27 C 12.714895 11.361542 9.365573 8.529207 9.400433 28 C 12.954576 11.784509 9.624390 8.810892 9.551480 29 C 11.976491 10.966075 8.708431 7.909773 8.544346 30 C 10.638480 9.595822 7.369682 6.539951 7.217825 31 C 14.322964 13.191565 10.995776 10.203599 10.903206 32 H 1.077181 3.124932 4.439145 5.192237 4.710179 33 H 3.142121 1.075976 2.843092 3.315982 3.998925 34 H 4.269820 3.491204 3.787369 2.786760 2.173567 35 H 5.594426 6.363795 6.135734 5.429002 3.869161 36 H 5.832930 5.199601 2.906668 2.184960 2.662898 37 H 9.652881 7.958211 6.555099 5.661028 6.775186 38 H 11.450374 9.888577 8.170229 7.317115 8.344421 39 H 13.592518 12.154078 10.242899 9.413917 10.328877 40 H 12.348767 11.493751 9.159879 8.402483 8.915698 41 H 9.914934 9.036206 6.734856 5.929260 6.484306 42 H 3.737843 3.331776 1.083346 2.174202 2.846707 43 H 4.121509 2.788375 1.088187 2.148320 3.470605 16 17 18 19 20 16 C 0.000000 17 C 1.382974 0.000000 18 C 2.427695 1.393502 0.000000 19 C 2.788972 2.384233 1.378535 0.000000 20 C 2.392754 2.719771 2.368846 1.362939 0.000000 21 C 3.541839 4.673033 4.970294 4.255808 2.982656 22 C 4.477839 5.648665 6.065821 5.463885 4.271082 23 C 6.409327 7.602072 8.196830 7.757740 6.631896 24 C 6.519875 7.605634 7.969470 7.363105 6.276899 25 C 7.820708 8.817410 9.061071 8.394488 7.386547 26 C 8.935332 9.968315 10.305714 9.708979 8.692934 27 C 10.157018 11.127122 11.373581 10.733347 9.774064 28 C 10.395043 11.264040 11.340036 10.606475 9.728553 29 C 9.460591 10.265466 10.226868 9.422017 8.585677 30 C 8.139389 9.001552 9.031073 8.243968 7.338703 31 C 11.752553 12.573525 12.588220 11.835498 11.010320 32 H 4.710908 4.820477 5.014074 4.970063 4.785933 33 H 4.038368 5.139103 6.064573 6.009216 5.066514 34 H 1.079176 2.124759 3.390984 3.866550 3.389521 35 H 3.387000 2.133462 1.085218 2.169679 3.370464 36 H 3.944045 4.856396 4.844119 3.893441 2.680843 37 H 7.262834 8.461128 9.134324 8.766278 7.656339 38 H 8.975146 10.076349 10.551761 10.043324 8.984740 39 H 11.034032 12.028122 12.334905 11.737276 10.767137 40 H 9.877298 10.584673 10.406164 9.537529 8.792177 41 H 7.477956 8.272003 8.188275 7.327631 6.460745 42 H 4.063615 5.011312 5.099658 4.184144 2.938962 43 H 4.395900 5.620789 6.103109 5.460325 4.164903 21 22 23 24 25 21 C 0.000000 22 C 1.380222 0.000000 23 C 3.784867 2.419606 0.000000 24 C 3.522019 2.220175 1.397832 0.000000 25 C 4.796045 3.598175 2.547538 1.468017 0.000000 26 C 6.010455 4.719324 3.011777 2.500736 1.397178 27 C 7.205012 5.973162 4.392904 3.766482 2.413975 28 C 7.397021 6.315752 5.203005 4.253069 2.785267 29 C 6.454874 5.534888 4.956610 3.746843 2.414285 30 C 5.092365 4.154120 3.784277 2.471717 1.397917 31 C 8.775001 7.728049 6.605787 5.681096 4.213313 32 H 6.493415 7.732295 9.825863 9.944564 11.274335 33 H 4.644023 5.315245 6.714387 7.299555 8.748976 34 H 3.870593 4.583600 6.219942 6.559953 7.925119 35 H 6.000269 7.053765 9.131406 8.871670 9.901405 36 H 1.080613 2.084953 4.448929 3.860595 4.914492 37 H 4.827800 3.478543 1.077196 2.227834 2.931284 38 H 6.191047 4.831549 2.704738 2.735684 2.158686 39 H 8.137429 6.859315 5.045375 4.639831 3.394119 40 H 6.934149 6.174695 5.898700 4.612131 3.394927 41 H 4.461767 3.764194 4.055186 2.659202 2.141462 42 H 2.690012 3.883620 6.084067 5.897130 7.090195 43 H 2.824652 3.557068 5.283588 5.475679 6.796902 26 27 28 29 30 26 C 0.000000 27 C 1.382184 0.000000 28 C 2.403579 1.397470 0.000000 29 C 2.784696 2.422923 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381500 0.000000 31 C 3.708230 2.445214 1.428047 2.447207 3.708839 32 H 12.433630 13.669818 13.855761 12.831316 11.510456 33 H 9.619195 10.968689 11.509179 10.799961 9.427920 34 H 8.924828 10.201859 10.580208 9.758995 8.418004 35 H 11.141582 12.163247 12.076670 10.947401 9.806789 36 H 6.237844 7.306333 7.293499 6.203945 4.908279 37 H 2.876025 4.206233 5.250968 5.289511 4.302820 38 H 1.080375 2.124517 3.376306 3.864982 3.397702 39 H 2.141388 1.079919 2.150738 3.400389 3.864116 40 H 3.864748 3.400256 2.150993 1.080073 2.141404 41 H 3.386113 3.863853 3.386309 2.140493 1.079720 42 H 8.288101 9.436438 9.547628 8.533161 7.248790 43 H 7.799382 9.052399 9.415793 8.609813 7.284174 31 32 33 34 35 31 C 0.000000 32 H 15.207808 0.000000 33 H 12.928734 4.153561 0.000000 34 H 11.964577 4.993924 3.571945 0.000000 35 H 13.281103 5.613595 7.026936 4.251250 0.000000 36 H 8.608950 6.639776 5.408639 4.507424 5.821656 37 H 6.581274 10.686088 7.341645 6.964924 10.052935 38 H 4.567736 12.459186 9.359993 8.835450 11.416189 39 H 2.664614 14.568338 11.695780 11.010918 13.125488 40 H 2.667202 13.149473 11.415236 10.275751 11.068773 41 H 4.584698 10.739294 8.978286 7.870272 8.951188 42 H 10.869801 4.577112 3.827909 4.524752 6.133839 43 H 10.791362 5.146408 2.780920 4.434185 7.180045 36 37 38 39 40 36 H 0.000000 37 H 5.523254 0.000000 38 H 6.589908 2.204820 0.000000 39 H 8.304148 4.648187 2.447513 0.000000 40 H 6.526463 6.310826 4.945001 4.290604 0.000000 41 H 4.100066 4.783116 4.286674 4.943769 2.473749 42 H 2.673143 7.055116 8.454879 10.365222 8.872120 43 H 3.378782 6.106142 7.748617 9.869093 9.142097 41 42 43 41 H 0.000000 42 H 6.512733 0.000000 43 H 6.771109 1.779784 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356385 0.0584763 0.0557143 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7702958632 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7350834344 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= -0.000113 0.000070 -0.000030 Rot= 1.000000 -0.000001 0.000001 0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3204. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 2127 1830. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3204. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 934 571. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998525 A.U. after 6 cycles NFock= 6 Conv=0.69D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005380 0.000001001 0.000000272 2 9 -0.000000956 0.000000946 -0.000000427 3 9 -0.000000538 -0.000000620 -0.000001313 4 8 -0.000001760 -0.000004104 0.000000976 5 1 0.000000381 0.000000823 -0.000000257 6 7 -0.000002693 0.000001630 -0.000004111 7 7 -0.000004369 -0.000003332 -0.000002498 8 7 -0.000000996 -0.000003882 -0.000002320 9 7 0.000001039 0.000000408 -0.000004147 10 7 0.000004190 -0.000000049 0.000001369 11 6 0.000001911 0.000003558 -0.000004160 12 6 -0.000002406 0.000001229 0.000005855 13 6 -0.000002759 -0.000002267 0.000003385 14 6 0.000000354 0.000006830 -0.000001408 15 6 0.000001616 -0.000005961 0.000004640 16 6 -0.000001266 0.000003798 -0.000001718 17 6 -0.000002295 0.000000378 0.000000784 18 6 0.000000131 0.000001536 0.000001648 19 6 -0.000000189 0.000001919 0.000001118 20 6 0.000000240 0.000003847 -0.000000691 21 6 0.000000268 -0.000002042 -0.000004461 22 6 0.000001937 -0.000000714 0.000004221 23 6 0.000005090 -0.000000115 -0.000003774 24 6 -0.000003220 -0.000000961 0.000004640 25 6 0.000001130 0.000001402 -0.000000478 26 6 0.000001688 -0.000001335 -0.000001507 27 6 0.000001143 0.000001317 0.000002339 28 6 0.000003704 -0.000001720 -0.000001027 29 6 0.000001973 0.000001039 0.000002103 30 6 0.000002167 -0.000001875 -0.000000547 31 6 0.000000883 -0.000000843 0.000000633 32 1 -0.000001619 -0.000000290 -0.000001550 33 1 -0.000002596 -0.000000268 -0.000000123 34 1 -0.000002501 0.000000391 0.000000741 35 1 -0.000001868 0.000001271 0.000001231 36 1 0.000000138 0.000000436 0.000000920 37 1 0.000000119 -0.000000865 -0.000000135 38 1 0.000000673 -0.000000404 0.000000030 39 1 0.000001822 -0.000000568 0.000000006 40 1 0.000002783 -0.000000509 0.000000626 41 1 0.000001547 0.000000176 0.000000717 42 1 0.000000763 -0.000000681 -0.000000735 43 1 -0.000000278 -0.000000532 -0.000000867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006830 RMS 0.000002259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005876 RMS 0.000001132 Search for a local minimum. Step number 19 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -3.60D-09 DEPred=-3.22D-09 R= 1.12D+00 Trust test= 1.12D+00 RLast= 6.10D-04 DXMaxT set to 1.61D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00097 0.00526 0.00573 0.01058 0.01079 Eigenvalues --- 0.01295 0.01365 0.01556 0.01644 0.01839 Eigenvalues --- 0.01862 0.01899 0.02073 0.02112 0.02118 Eigenvalues --- 0.02123 0.02182 0.02188 0.02209 0.02223 Eigenvalues --- 0.02225 0.02253 0.02257 0.02259 0.02272 Eigenvalues --- 0.02313 0.02340 0.02411 0.02448 0.02521 Eigenvalues --- 0.02526 0.02588 0.03073 0.03845 0.05309 Eigenvalues --- 0.05551 0.06015 0.06547 0.06823 0.07503 Eigenvalues --- 0.08018 0.08213 0.09265 0.12155 0.12771 Eigenvalues --- 0.15324 0.15895 0.15957 0.15996 0.16001 Eigenvalues --- 0.16005 0.16010 0.16037 0.16044 0.16139 Eigenvalues --- 0.16227 0.16731 0.20349 0.21908 0.22045 Eigenvalues --- 0.22963 0.23082 0.23385 0.23647 0.23824 Eigenvalues --- 0.24022 0.24168 0.24937 0.24946 0.25023 Eigenvalues --- 0.25089 0.25282 0.25849 0.26155 0.26680 Eigenvalues --- 0.28115 0.28686 0.33274 0.33762 0.34912 Eigenvalues --- 0.35059 0.35453 0.35470 0.35798 0.35840 Eigenvalues --- 0.35875 0.35904 0.35956 0.36086 0.36161 Eigenvalues --- 0.36330 0.36443 0.37034 0.38853 0.40632 Eigenvalues --- 0.40784 0.41472 0.42115 0.42248 0.42955 Eigenvalues --- 0.44057 0.45045 0.45542 0.46143 0.46607 Eigenvalues --- 0.47163 0.47273 0.47300 0.48102 0.49366 Eigenvalues --- 0.50541 0.51414 0.52286 0.52553 0.53591 Eigenvalues --- 0.54328 0.54858 0.55067 0.55659 0.57171 Eigenvalues --- 0.60885 0.69173 1.28831 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.19102337D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.67111953D-04 Quartic linear search produced a step of 0.07459. Iteration 1 RMS(Cart)= 0.00012226 RMS(Int)= 0.00000000 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 3.34045 -0.00000 0.00000 0.00001 0.00001 3.34046 R2 3.18220 -0.00000 -0.00000 -0.00001 -0.00001 3.18219 R3 2.54335 0.00000 -0.00000 -0.00001 -0.00001 2.54335 R4 2.59036 -0.00000 0.00000 0.00001 0.00001 2.59037 R5 1.82323 -0.00000 -0.00000 -0.00001 -0.00001 1.82323 R6 2.66192 0.00000 0.00000 0.00002 0.00003 2.66194 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48864 0.00001 -0.00000 0.00000 0.00000 2.48864 R9 2.55376 0.00000 -0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 -0.00000 -0.00000 -0.00000 2.48865 R11 2.54104 -0.00000 -0.00000 -0.00001 -0.00001 2.54103 R12 2.71851 0.00000 0.00000 0.00001 0.00001 2.71851 R13 2.52838 -0.00000 -0.00000 -0.00001 -0.00001 2.52837 R14 2.52700 0.00000 0.00000 0.00001 0.00001 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 0.00000 -0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 0.00000 -0.00000 -0.00000 -0.00000 2.03330 R18 2.91889 -0.00000 -0.00000 -0.00002 -0.00002 2.91887 R19 2.04723 0.00000 -0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 -0.00000 -0.00000 -0.00000 2.05637 R21 2.94775 -0.00000 -0.00000 -0.00002 -0.00002 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63474 0.00000 0.00000 0.00000 0.00000 2.63474 R24 2.62752 0.00000 0.00000 0.00001 0.00001 2.62754 R25 2.61344 -0.00000 -0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 0.00000 -0.00000 0.00000 0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00001 0.00001 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60506 R29 2.05076 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 0.00000 -0.00000 -0.00001 -0.00001 2.57557 R31 2.60824 0.00000 0.00000 -0.00000 0.00000 2.60824 R32 2.04206 0.00000 -0.00000 0.00000 0.00000 2.04206 R33 2.64152 0.00000 -0.00000 0.00000 -0.00000 2.64152 R34 2.03560 0.00000 -0.00000 0.00000 0.00000 2.03561 R35 2.77415 -0.00000 -0.00000 -0.00000 -0.00000 2.77415 R36 2.64028 -0.00000 -0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 -0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 -0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 -0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 0.00000 -0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 0.00000 -0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 -0.00000 -0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 0.00000 -0.00000 -0.00000 -0.00000 2.04037 A1 1.55301 -0.00000 -0.00000 -0.00000 -0.00001 1.55300 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 0.00000 0.00000 0.00001 0.00001 1.78464 A5 1.91558 -0.00000 -0.00000 -0.00000 -0.00000 1.91558 A6 2.10522 0.00000 -0.00000 0.00000 -0.00000 2.10522 A7 2.25483 -0.00000 0.00000 0.00001 0.00001 2.25484 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01097 -0.00000 -0.00000 -0.00001 -0.00001 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12158 0.00000 0.00000 0.00001 0.00001 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 0.00001 0.00001 2.21913 A14 2.13923 -0.00000 -0.00000 -0.00001 -0.00001 2.13922 A15 1.93234 -0.00000 -0.00000 -0.00001 -0.00001 1.93233 A16 1.87820 -0.00000 -0.00000 -0.00001 -0.00001 1.87820 A17 1.91798 0.00000 0.00000 0.00000 0.00000 1.91799 A18 1.92721 0.00000 0.00000 0.00001 0.00001 1.92722 A19 1.88699 0.00000 0.00000 0.00001 0.00001 1.88700 A20 1.92141 -0.00000 -0.00000 -0.00001 -0.00001 1.92140 A21 1.83230 -0.00000 -0.00000 -0.00002 -0.00002 1.83229 A22 1.94784 0.00000 -0.00000 0.00000 0.00000 1.94784 A23 1.95871 -0.00000 -0.00000 -0.00002 -0.00002 1.95869 A24 1.91799 0.00000 0.00000 0.00003 0.00003 1.91801 A25 1.96102 0.00000 0.00000 0.00003 0.00004 1.96105 A26 1.84803 -0.00000 -0.00001 -0.00002 -0.00003 1.84800 A27 2.09281 0.00000 0.00000 0.00001 0.00001 2.09282 A28 2.11925 0.00000 -0.00000 0.00000 0.00000 2.11926 A29 2.06764 -0.00000 -0.00000 -0.00001 -0.00001 2.06762 A30 2.07038 0.00000 0.00000 0.00001 0.00001 2.07039 A31 2.13762 -0.00000 -0.00000 -0.00001 -0.00001 2.13761 A32 2.07321 -0.00000 0.00000 0.00000 0.00001 2.07321 A33 2.06412 -0.00000 0.00000 0.00000 0.00000 2.06413 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 -0.00000 -0.00000 -0.00001 -0.00001 2.12830 A36 2.07092 0.00000 0.00000 0.00001 0.00001 2.07093 A37 2.06406 -0.00000 -0.00000 -0.00001 -0.00001 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00001 2.14671 A39 2.08661 -0.00000 -0.00000 -0.00001 -0.00001 2.08660 A40 2.04625 -0.00000 -0.00000 -0.00000 -0.00001 2.04624 A41 2.09875 -0.00000 -0.00000 -0.00001 -0.00001 2.09874 A42 2.13699 0.00000 0.00000 0.00001 0.00001 2.13700 A43 2.22788 -0.00000 0.00000 -0.00001 -0.00000 2.22788 A44 2.04300 0.00000 -0.00000 0.00000 0.00000 2.04300 A45 2.01218 -0.00000 0.00000 0.00000 0.00000 2.01218 A46 1.96741 0.00000 -0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 -0.00000 -0.00001 -0.00001 2.19268 A48 2.12181 0.00000 0.00000 0.00001 0.00001 2.12182 A49 1.95010 0.00000 0.00000 0.00001 0.00001 1.95011 A50 2.10117 -0.00000 -0.00000 -0.00001 -0.00001 2.10117 A51 2.23188 -0.00000 -0.00000 0.00000 -0.00000 2.23188 A52 1.99632 -0.00000 -0.00000 -0.00001 -0.00001 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18970 0.00000 0.00000 0.00001 0.00001 2.18971 A55 2.12147 -0.00000 -0.00000 -0.00000 -0.00000 2.12147 A56 2.07982 0.00000 -0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 -0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00001 2.10635 A60 2.07236 0.00000 -0.00000 -0.00000 -0.00000 2.07236 A61 2.08911 -0.00000 0.00000 -0.00000 -0.00000 2.08911 A62 2.10069 -0.00000 -0.00000 -0.00000 -0.00000 2.10068 A63 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09727 0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 -0.00000 -0.00000 -0.00000 2.09184 A66 2.09407 -0.00000 0.00000 0.00000 0.00000 2.09407 A67 2.08878 -0.00000 -0.00000 -0.00000 -0.00000 2.08878 A68 2.09287 0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10153 0.00000 0.00000 -0.00000 -0.00000 2.10153 A70 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 0.00000 -0.00000 0.00000 0.00000 2.07785 A72 2.10050 -0.00000 -0.00000 -0.00000 -0.00000 2.10050 A73 3.14110 0.00000 0.00000 0.00001 0.00001 3.14111 A74 3.14128 0.00000 -0.00000 0.00001 0.00001 3.14129 D1 -0.00450 -0.00000 0.00000 -0.00009 -0.00009 -0.00459 D2 3.08334 -0.00000 -0.00000 -0.00006 -0.00006 3.08329 D3 -0.00000 0.00000 -0.00000 0.00009 0.00009 0.00009 D4 3.13429 0.00000 -0.00000 0.00004 0.00004 3.13433 D5 -2.85233 -0.00000 -0.00000 -0.00000 -0.00000 -2.85233 D6 -0.77537 0.00000 0.00000 0.00002 0.00002 -0.77535 D7 1.29586 -0.00000 -0.00001 -0.00002 -0.00003 1.29583 D8 0.00370 -0.00000 0.00000 -0.00006 -0.00006 0.00364 D9 3.13784 0.00000 -0.00000 0.00001 0.00001 3.13785 D10 -0.01218 0.00000 0.00000 0.00002 0.00002 -0.01215 D11 3.13211 0.00000 -0.00000 0.00001 0.00001 3.13212 D12 -0.01338 -0.00000 0.00000 -0.00005 -0.00004 -0.01343 D13 -3.03489 -0.00000 -0.00001 -0.00011 -0.00012 -3.03501 D14 0.00599 0.00000 -0.00000 0.00007 0.00006 0.00606 D15 -3.12828 0.00000 -0.00000 -0.00000 -0.00000 -3.12829 D16 0.01694 0.00000 -0.00000 0.00002 0.00001 0.01695 D17 -3.12721 0.00000 -0.00000 0.00003 0.00003 -3.12718 D18 3.02511 0.00000 0.00001 0.00009 0.00010 3.02521 D19 -0.11903 0.00000 0.00001 0.00010 0.00011 -0.11892 D20 1.75073 0.00000 0.00001 0.00006 0.00007 1.75081 D21 -0.35691 -0.00000 0.00001 0.00005 0.00007 -0.35685 D22 -2.44913 0.00000 0.00001 0.00007 0.00008 -2.44905 D23 -1.24486 0.00000 -0.00000 -0.00001 -0.00002 -1.24488 D24 2.93068 -0.00000 -0.00000 -0.00002 -0.00002 2.93065 D25 0.83846 0.00000 -0.00000 -0.00001 -0.00001 0.83845 D26 0.00793 0.00000 -0.00000 0.00006 0.00006 0.00798 D27 -3.08240 0.00000 0.00000 0.00003 0.00003 -3.08237 D28 -0.00807 0.00000 -0.00000 0.00001 0.00001 -0.00806 D29 -3.13943 -0.00000 0.00000 -0.00002 -0.00002 -3.13946 D30 1.21200 0.00000 -0.00000 -0.00000 -0.00001 1.21200 D31 -0.88489 -0.00000 -0.00000 -0.00001 -0.00002 -0.88490 D32 -2.93768 -0.00000 0.00000 -0.00002 -0.00002 -2.93770 D33 -2.99289 0.00000 -0.00000 -0.00001 -0.00001 -2.99290 D34 1.19341 -0.00000 -0.00000 -0.00002 -0.00002 1.19339 D35 -0.85938 -0.00000 -0.00000 -0.00003 -0.00003 -0.85941 D36 -0.88988 0.00000 -0.00000 -0.00001 -0.00001 -0.88989 D37 -2.98677 -0.00000 -0.00000 -0.00002 -0.00002 -2.98679 D38 1.24362 -0.00000 -0.00000 -0.00003 -0.00003 1.24360 D39 -0.06805 -0.00000 0.00000 0.00001 0.00001 -0.06804 D40 -3.11858 -0.00000 0.00000 -0.00001 -0.00001 -3.11858 D41 1.95723 -0.00000 0.00001 0.00000 0.00001 1.95724 D42 -1.09330 -0.00000 0.00001 -0.00001 -0.00001 -1.09330 D43 -2.20414 0.00000 0.00001 0.00005 0.00005 -2.20409 D44 1.02852 0.00000 0.00001 0.00003 0.00004 1.02856 D45 0.09313 -0.00000 0.00000 -0.00002 -0.00002 0.09311 D46 -3.03084 -0.00000 0.00000 -0.00002 -0.00001 -3.03085 D47 -1.96703 0.00000 0.00000 -0.00001 -0.00001 -1.96703 D48 1.19219 0.00000 0.00000 -0.00000 0.00000 1.19219 D49 2.22227 -0.00000 -0.00000 -0.00004 -0.00004 2.22223 D50 -0.90170 -0.00000 0.00000 -0.00004 -0.00004 -0.90174 D51 -3.08236 -0.00000 -0.00000 -0.00002 -0.00002 -3.08238 D52 -0.00911 -0.00000 0.00000 0.00000 0.00000 -0.00911 D53 -0.02916 -0.00000 0.00000 -0.00000 -0.00000 -0.02916 D54 3.04408 0.00000 0.00000 0.00002 0.00002 3.04410 D55 0.04813 0.00000 0.00000 0.00003 0.00003 0.04816 D56 3.13717 0.00000 0.00000 0.00004 0.00004 3.13721 D57 -3.00367 0.00000 0.00000 0.00001 0.00001 -3.00366 D58 0.08538 0.00000 0.00000 0.00002 0.00002 0.08540 D59 3.13769 -0.00000 -0.00000 -0.00001 -0.00001 3.13768 D60 -0.06176 -0.00000 -0.00000 -0.00002 -0.00002 -0.06178 D61 0.06189 -0.00000 -0.00000 -0.00003 -0.00003 0.06186 D62 -3.13757 -0.00000 -0.00000 -0.00004 -0.00004 -3.13761 D63 -3.10140 0.00000 0.00000 0.00002 0.00002 -3.10138 D64 0.09723 0.00000 0.00000 0.00003 0.00004 0.09726 D65 0.09887 0.00000 0.00000 0.00003 0.00003 0.09890 D66 -2.98569 0.00000 0.00000 0.00004 0.00005 -2.98564 D67 -0.04287 -0.00000 -0.00000 -0.00001 -0.00002 -0.04288 D68 3.03882 -0.00000 -0.00000 -0.00003 -0.00003 3.03879 D69 3.03886 -0.00000 0.00000 -0.00000 -0.00000 3.03885 D70 -0.04865 -0.00000 -0.00000 -0.00001 -0.00001 -0.04867 D71 0.09217 -0.00000 0.00001 -0.00003 -0.00002 0.09215 D72 -3.10761 -0.00000 0.00000 0.00001 0.00001 -3.10760 D73 -3.06678 -0.00000 0.00000 -0.00003 -0.00003 -3.06680 D74 0.01663 -0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00457 -0.00000 0.00000 -0.00008 -0.00008 0.00449 D76 3.13530 -0.00000 0.00000 -0.00004 -0.00004 3.13526 D77 -3.12905 -0.00000 0.00000 -0.00003 -0.00003 -3.12908 D78 0.00169 0.00000 0.00000 0.00001 0.00001 0.00170 D79 -3.07757 0.00000 0.00001 -0.00018 -0.00017 -3.07774 D80 0.06470 0.00000 0.00001 -0.00018 -0.00017 0.06453 D81 0.07546 -0.00000 0.00001 -0.00022 -0.00021 0.07525 D82 -3.06546 -0.00000 0.00001 -0.00022 -0.00021 -3.06566 D83 -3.13838 -0.00000 -0.00000 -0.00000 -0.00000 -3.13838 D84 0.00872 -0.00000 0.00000 -0.00002 -0.00002 0.00870 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00253 D86 -3.13355 -0.00000 0.00000 -0.00002 -0.00002 -3.13357 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 0.00000 -0.00000 0.00001 0.00001 -0.00233 D90 3.14064 0.00000 -0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 -0.00000 0.00000 -0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00001 -0.00000 -3.14076 D93 3.13531 0.00000 -0.00000 0.00002 0.00001 3.13533 D94 -0.00456 0.00000 -0.00000 0.00001 0.00001 -0.00455 D95 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00100 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13887 0.00000 -0.00000 0.00001 0.00001 3.13888 D98 -0.00209 -0.00000 0.00000 0.00001 0.00001 -0.00209 D99 0.00120 0.00000 -0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14102 D102 -0.00024 0.00000 -0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 -0.00000 -0.00000 -0.00000 -3.14030 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000582 0.000006 NO RMS Displacement 0.000122 0.000004 NO Predicted change in Energy=-1.476761D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233993 5.336108 7.763112 2 9 0 -0.209211 7.358283 1.453837 3 9 0 3.029376 10.099936 4.840843 4 8 0 2.782990 5.893737 5.091176 5 1 0 1.837899 5.707648 5.036093 6 7 0 4.851969 6.239994 1.504280 7 7 0 4.808784 8.241160 2.550082 8 7 0 4.710768 7.232869 3.444508 9 7 0 1.916196 7.709248 8.767780 10 7 0 -0.156619 9.187712 15.911318 11 6 0 4.895119 7.593206 1.406830 12 6 0 4.725835 6.051961 2.801602 13 6 0 4.463254 7.508025 4.834662 14 6 0 2.973812 7.286647 5.178663 15 6 0 2.074320 8.054547 4.161587 16 6 0 1.282101 7.344831 3.260134 17 6 0 0.549467 8.050830 2.323423 18 6 0 0.525529 9.443990 2.303673 19 6 0 1.347072 10.131631 3.171185 20 6 0 2.119806 9.440196 4.055715 21 6 0 2.621817 7.813880 6.505048 22 6 0 2.249760 7.098339 7.625132 23 6 0 1.780329 5.496577 9.376834 24 6 0 1.658582 6.838359 9.749302 25 6 0 1.271850 7.320924 11.080707 26 6 0 1.069480 6.440998 12.146954 27 6 0 0.701918 6.917080 13.391413 28 6 0 0.532326 8.290676 13.584782 29 6 0 0.734607 9.179529 12.524915 30 6 0 1.101608 8.693318 11.284975 31 6 0 0.152163 8.786167 14.869025 32 1 0 4.999296 8.114396 0.469906 33 1 0 4.645774 5.110842 3.316976 34 1 0 1.267131 6.266293 3.226197 35 1 0 -0.179872 9.936461 1.642175 36 1 0 2.637726 8.887436 6.627310 37 1 0 1.614291 4.623533 9.985584 38 1 0 1.202006 5.376774 12.016302 39 1 0 0.547163 6.233880 14.213309 40 1 0 0.602758 10.240390 12.679006 41 1 0 1.259824 9.370003 10.458622 42 1 0 4.745131 8.537450 5.020314 43 1 0 5.056872 6.840142 5.455709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061543 0.000000 3 F 5.645029 5.429265 0.000000 4 O 2.784168 4.932382 4.220839 0.000000 5 H 2.780570 4.443851 4.555210 0.964811 0.000000 6 N 6.844253 5.183499 5.417901 4.155285 4.673512 7 N 6.499582 5.211670 3.445131 4.008915 4.628725 8 N 5.327519 5.308926 3.605121 2.867249 3.621162 9 N 2.596565 7.624585 4.730264 4.191042 4.235330 10 N 9.324330 14.572863 11.555870 11.686190 11.591353 11 C 7.251097 5.109950 4.642966 4.574242 5.106219 12 C 5.598063 5.279927 4.839687 3.006964 3.667652 13 C 4.273482 5.769257 2.962102 2.344144 3.189737 14 C 3.321343 4.900111 2.834043 1.408640 1.950349 15 C 4.515129 3.609876 2.357358 2.456715 2.515669 16 C 5.021741 2.342414 3.625219 2.776878 2.478570 17 C 6.308531 1.345880 4.084873 4.159583 3.809086 18 C 7.042657 2.369016 3.624465 5.046840 4.811308 19 C 6.698467 3.614244 2.370424 4.869083 4.826014 20 C 5.531851 4.065520 1.370766 3.753580 3.869435 21 C 2.805795 5.808358 2.856875 2.389971 2.684878 22 C 1.767696 6.648232 4.167691 2.855930 2.967621 23 C 1.683941 8.378430 6.582268 4.419268 4.346251 24 C 2.555935 8.519020 6.050614 4.884131 4.850258 25 C 3.983924 9.740203 7.053206 6.339944 6.281754 26 C 4.668505 10.808293 8.402873 7.281456 7.189757 27 C 6.043550 11.980423 9.415938 8.618122 8.518483 28 C 6.746627 12.189300 9.271739 9.107807 9.025333 29 C 6.300382 11.259507 8.072056 8.381693 8.327885 30 C 4.995666 10.007589 6.871805 7.001989 6.964544 31 C 8.168899 13.495803 10.515169 10.530609 10.440571 32 H 8.279895 5.354286 5.189224 5.585650 6.052845 33 H 5.063157 5.665082 5.461315 2.688992 3.345998 34 H 4.731139 2.552114 4.517678 2.432031 1.978278 35 H 8.028442 2.585214 4.534036 6.084224 5.785580 36 H 3.750331 6.099851 2.194313 3.367943 3.644550 37 H 2.414782 9.143015 7.646033 5.189847 5.071762 38 H 4.376787 10.838984 8.782639 7.122087 7.016919 39 H 6.727290 12.831232 10.437954 9.398294 9.282468 40 H 7.132946 11.617670 8.206400 9.012323 8.971368 41 H 4.948443 9.342978 5.934944 6.573731 6.568930 42 H 4.906868 6.217370 2.327528 3.293059 4.057096 43 H 3.943967 6.634386 3.887808 2.489801 3.438082 6 7 8 9 10 6 N 0.000000 7 N 2.258370 0.000000 8 N 2.184085 1.351391 0.000000 9 N 7.970942 6.878210 6.031069 0.000000 10 N 15.535049 14.285441 13.525317 7.583703 0.000000 11 C 1.357403 1.316937 2.077489 7.941728 15.441589 12 C 1.316933 2.205162 1.344656 6.799702 14.336525 13 C 3.584752 2.424084 1.438576 4.690141 12.118452 14 C 4.257235 3.344796 2.455035 3.765489 11.340350 15 C 4.250791 3.179476 2.853106 4.621823 12.013215 16 C 4.128880 3.707435 3.435445 5.555991 12.865402 17 C 4.739372 4.269588 4.386606 6.596542 13.653642 18 C 5.442674 4.455759 4.868961 6.835786 13.627142 19 C 5.496154 3.992881 4.448817 6.124844 12.863244 20 C 4.920959 3.306845 3.458171 5.024062 12.074816 21 C 5.697226 4.539511 3.750759 2.372510 9.903789 22 C 6.706198 5.797481 4.853068 1.337953 8.877895 23 C 8.483204 7.956684 6.840663 2.298982 7.750853 24 C 8.862063 7.982505 7.015832 1.337234 6.839946 25 C 10.280740 9.280534 8.375287 2.432202 5.372171 26 C 11.296643 10.455760 9.466709 3.707316 4.818526 27 C 12.608938 11.668505 10.729003 4.845615 3.498968 28 C 12.992426 11.834490 11.018324 5.045459 2.586907 29 C 12.126333 10.815580 10.102135 4.204039 3.501724 30 C 10.758532 9.499788 8.753963 2.822803 4.819814 31 C 14.394012 13.180953 12.398112 6.441797 1.158861 32 H 2.145930 2.092725 3.115863 8.861398 16.314800 33 H 2.145546 3.227010 2.126849 6.626732 14.081949 34 H 3.977029 4.111027 3.583374 5.763034 13.094810 35 H 6.245183 5.346497 5.871642 7.754240 14.288793 36 H 6.177156 4.664221 4.143105 2.547616 9.700069 37 H 9.221065 8.864464 7.693015 3.331040 7.686493 38 H 11.161092 10.527244 9.446276 4.062437 5.616072 39 H 13.418302 12.578611 11.588816 5.805579 3.479033 40 H 12.606882 11.148214 10.544993 4.840401 3.483192 41 H 10.143013 8.741534 8.103958 2.459243 5.636616 42 H 4.201453 2.488751 2.046038 4.767841 11.960935 43 H 4.001994 3.235285 2.078209 4.646397 11.916851 11 12 13 14 15 11 C 0.000000 12 C 2.085542 0.000000 13 C 3.455979 2.514439 0.000000 14 C 4.244069 3.200696 1.544598 0.000000 15 C 3.969689 3.590326 2.541402 1.559871 0.000000 16 C 4.068209 3.706895 3.553238 2.558519 1.394247 17 C 4.464779 4.654694 4.681739 3.822802 2.388312 18 C 4.829394 5.421842 5.065525 4.348998 2.789471 19 C 4.705867 5.310022 4.400119 3.843199 2.413309 20 C 4.257972 4.454697 3.135569 2.574512 1.390433 21 C 5.586451 4.609421 2.504921 1.470093 2.418571 22 C 6.775699 5.521983 3.585265 2.558305 3.597396 23 C 8.810150 7.226211 5.645825 4.717350 5.816222 24 C 8.980078 7.635246 5.698098 4.777189 5.733629 25 C 10.333737 9.060014 7.016634 6.142636 7.004026 26 C 11.459204 10.042702 8.131781 7.273148 8.208491 27 C 12.714964 11.361533 9.365621 8.529206 9.400373 28 C 12.954649 11.784495 9.624414 8.810889 9.551445 29 C 11.976565 10.966057 8.708429 7.909770 8.544336 30 C 10.638549 9.595801 7.369676 6.539948 7.217815 31 C 14.323040 13.191552 10.995799 10.203596 10.903173 32 H 1.077181 3.124937 4.439158 5.192316 4.710370 33 H 3.142127 1.075976 2.843091 3.315941 3.998893 34 H 4.270023 3.491254 3.787382 2.786756 2.173560 35 H 5.594798 6.363928 6.135788 5.428995 3.869163 36 H 5.833032 5.199630 2.906702 2.184962 2.662878 37 H 9.652866 7.958122 6.555066 5.661004 6.775133 38 H 11.450439 9.888576 8.170307 7.317118 8.344336 39 H 13.592586 12.154071 10.242960 9.413914 10.328802 40 H 12.348842 11.493729 9.159857 8.402478 8.915707 41 H 9.915004 9.036182 6.734824 5.929258 6.484326 42 H 3.737828 3.331772 1.083345 2.174202 2.846725 43 H 4.121492 2.788386 1.088186 2.148316 3.470612 16 17 18 19 20 16 C 0.000000 17 C 1.382973 0.000000 18 C 2.427692 1.393506 0.000000 19 C 2.788976 2.384241 1.378536 0.000000 20 C 2.392751 2.719769 2.368837 1.362935 0.000000 21 C 3.541795 4.672983 4.970235 4.255771 2.982642 22 C 4.477759 5.648571 6.065721 5.463822 4.271056 23 C 6.409234 7.601962 8.196719 7.757674 6.631869 24 C 6.519781 7.605518 7.969348 7.363036 6.276879 25 C 7.820616 8.817291 9.060945 8.394419 7.386532 26 C 8.935193 9.968135 10.305533 9.708874 8.692900 27 C 10.156889 11.126951 11.373406 10.733248 9.774036 28 C 10.394957 11.263925 11.339911 10.606409 9.728545 29 C 9.460551 10.265412 10.226800 9.421989 8.585690 30 C 8.139353 9.001504 9.031011 8.243942 7.338716 31 C 11.752470 12.573412 12.588097 11.835435 11.010315 32 H 4.711172 4.820845 5.014491 4.970401 4.786151 33 H 4.038345 5.139106 6.064600 6.009243 5.066513 34 H 1.079176 2.124762 3.390985 3.866556 3.389517 35 H 3.386991 2.133457 1.085218 2.169683 3.370457 36 H 3.944011 4.856354 4.844065 3.893405 2.680836 37 H 7.262747 8.461024 9.134219 8.766218 7.656313 38 H 8.974972 10.076124 10.551541 10.043196 8.984692 39 H 11.033874 12.027913 12.334695 11.737155 10.767097 40 H 9.877293 10.584664 10.406140 9.537531 8.792206 41 H 7.477971 8.272018 8.188275 7.327648 6.460782 42 H 4.063637 5.011348 5.099705 4.184196 2.939002 43 H 4.395925 5.620826 6.103149 5.460363 4.164927 21 22 23 24 25 21 C 0.000000 22 C 1.380222 0.000000 23 C 3.784858 2.419601 0.000000 24 C 3.522022 2.220175 1.397832 0.000000 25 C 4.796047 3.598173 2.547543 1.468016 0.000000 26 C 6.010461 4.719325 3.011777 2.500734 1.397177 27 C 7.205018 5.973162 4.392908 3.766481 2.413975 28 C 7.397022 6.315748 5.203011 4.253067 2.785266 29 C 6.454871 5.534882 4.956620 3.746843 2.414287 30 C 5.092362 4.154114 3.784286 2.471717 1.397918 31 C 8.775000 7.728043 6.605792 5.681093 4.213311 32 H 6.493510 7.732373 9.825889 9.944638 11.274421 33 H 4.643987 5.315189 6.714272 7.299482 8.748905 34 H 3.870539 4.583503 6.219821 6.559832 7.924999 35 H 6.000196 7.053639 9.131260 8.871508 9.901234 36 H 1.080613 2.084954 4.448926 3.860605 4.914501 37 H 4.827790 3.478537 1.077196 2.227834 2.931293 38 H 6.191063 4.831557 2.704736 2.735687 2.158688 39 H 8.137436 6.859315 5.045375 4.639828 3.394117 40 H 6.934141 6.174686 5.898710 4.612130 3.394927 41 H 4.461758 3.764186 4.055197 2.659204 2.141462 42 H 2.690066 3.883684 6.084097 5.897205 7.090274 43 H 2.824672 3.557097 5.283571 5.475702 6.796922 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403579 1.397469 0.000000 29 C 2.784698 2.422924 1.397960 0.000000 30 C 2.411842 2.784215 2.403188 1.381500 0.000000 31 C 3.708228 2.445210 1.428046 2.447207 3.708838 32 H 12.433711 13.669908 13.855861 12.831420 11.510554 33 H 9.619132 10.968627 11.509111 10.799888 9.427845 34 H 8.924656 10.201697 10.580092 9.758929 8.417943 35 H 11.141343 12.163010 12.076493 10.947295 9.806691 36 H 6.237862 7.306350 7.293507 6.203945 4.908277 37 H 2.876024 4.206240 5.250981 5.289531 4.302838 38 H 1.080374 2.124515 3.376304 3.864983 3.397703 39 H 2.141387 1.079919 2.150739 3.400391 3.864115 40 H 3.864749 3.400257 2.150994 1.080072 2.141403 41 H 3.386113 3.863853 3.386307 2.140491 1.079720 42 H 8.288216 9.436550 9.547709 8.533207 7.248831 43 H 7.799446 9.052455 9.415805 8.609784 7.284142 31 32 33 34 35 31 C 0.000000 32 H 15.207913 0.000000 33 H 12.928665 4.153568 0.000000 34 H 11.964463 4.994165 3.571910 0.000000 35 H 13.280925 5.614082 7.026978 4.251244 0.000000 36 H 8.608957 6.639897 5.408625 4.507383 5.821588 37 H 6.581286 10.686090 7.341505 6.964804 10.052796 38 H 4.567731 12.459263 9.359942 8.835238 11.415903 39 H 2.664612 14.568424 11.695721 11.010724 13.125209 40 H 2.667205 13.149583 11.415159 10.275721 11.068719 41 H 4.584695 10.739397 8.978208 7.870264 8.951164 42 H 10.869882 4.577094 3.827906 4.524765 6.133899 43 H 10.791371 5.146385 2.780946 4.434205 7.180092 36 37 38 39 40 36 H 0.000000 37 H 5.523250 0.000000 38 H 6.589937 2.204805 0.000000 39 H 8.304168 4.648186 2.447507 0.000000 40 H 6.526455 6.310848 4.945001 4.290606 0.000000 41 H 4.100053 4.783136 4.286676 4.943767 2.473745 42 H 2.673216 7.055127 8.455025 10.365353 8.872138 43 H 3.378805 6.106103 7.748730 9.869173 9.142037 41 42 43 41 H 0.000000 42 H 6.512734 0.000000 43 H 6.771034 1.779776 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356295 0.0584765 0.0557146 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7670183873 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7318061699 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= 0.000085 -0.000053 0.000025 Rot= 1.000000 0.000001 -0.000001 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1692 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2128 426. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998525 A.U. after 6 cycles NFock= 6 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 0.000002860 0.000003227 0.000002684 2 9 -0.000002458 0.000000350 -0.000001116 3 9 -0.000001426 -0.000002892 -0.000001910 4 8 0.000000588 0.000002479 -0.000000530 5 1 -0.000002966 0.000000322 -0.000001591 6 7 0.000002231 0.000001417 -0.000003296 7 7 0.000004728 -0.000000662 -0.000000247 8 7 -0.000002246 -0.000000360 -0.000003057 9 7 0.000001735 0.000001429 0.000001344 10 7 0.000004255 -0.000000806 0.000000265 11 6 -0.000008818 -0.000000347 -0.000002183 12 6 -0.000002617 0.000000109 0.000003890 13 6 -0.000002421 -0.000000166 0.000000577 14 6 -0.000003297 -0.000003332 0.000001665 15 6 0.000000286 0.000000795 0.000000874 16 6 -0.000001175 0.000000461 -0.000000041 17 6 -0.000000001 0.000004009 0.000003195 18 6 -0.000000894 -0.000000663 0.000000192 19 6 -0.000002376 0.000001264 -0.000001028 20 6 0.000004447 0.000001177 0.000004189 21 6 0.000001329 0.000000643 -0.000004284 22 6 -0.000002571 -0.000004865 -0.000000944 23 6 -0.000003282 -0.000001751 -0.000002248 24 6 0.000001714 0.000000508 0.000002377 25 6 0.000001620 0.000001000 -0.000000708 26 6 0.000001084 -0.000000210 0.000000066 27 6 0.000001808 0.000000744 0.000000342 28 6 0.000003471 -0.000001641 -0.000001020 29 6 0.000001941 -0.000000404 0.000001946 30 6 0.000002017 -0.000001865 -0.000000593 31 6 0.000000740 0.000000799 0.000002527 32 1 -0.000001444 -0.000000137 -0.000001322 33 1 -0.000001787 -0.000000825 -0.000001133 34 1 -0.000002475 0.000000516 -0.000000804 35 1 -0.000001137 0.000001977 0.000001191 36 1 0.000000748 0.000000785 0.000000788 37 1 -0.000000272 -0.000000572 -0.000000161 38 1 0.000000813 -0.000000789 -0.000000281 39 1 0.000001734 -0.000000659 0.000000642 40 1 0.000002642 0.000000008 0.000000903 41 1 0.000001696 0.000000193 0.000000403 42 1 -0.000000305 0.000000271 -0.000000585 43 1 -0.000000520 -0.000001537 -0.000000978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008818 RMS 0.000002031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004263 RMS 0.000001056 Search for a local minimum. Step number 20 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -5.65D-10 DEPred=-1.48D-09 R= 3.82D-01 Trust test= 3.82D-01 RLast= 5.31D-04 DXMaxT set to 1.61D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00076 0.00524 0.00603 0.00999 0.01104 Eigenvalues --- 0.01305 0.01341 0.01551 0.01646 0.01839 Eigenvalues --- 0.01864 0.01914 0.02020 0.02083 0.02118 Eigenvalues --- 0.02123 0.02182 0.02187 0.02207 0.02223 Eigenvalues --- 0.02225 0.02239 0.02253 0.02258 0.02265 Eigenvalues --- 0.02295 0.02347 0.02410 0.02451 0.02521 Eigenvalues --- 0.02541 0.02600 0.03738 0.04359 0.05304 Eigenvalues --- 0.05580 0.06340 0.06594 0.06885 0.07518 Eigenvalues --- 0.07990 0.08225 0.09241 0.12144 0.12778 Eigenvalues --- 0.15656 0.15900 0.15938 0.15983 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16087 0.16125 Eigenvalues --- 0.16193 0.16792 0.20431 0.22044 0.22134 Eigenvalues --- 0.22869 0.23033 0.23370 0.23647 0.23872 Eigenvalues --- 0.23969 0.24167 0.24905 0.24939 0.25019 Eigenvalues --- 0.25047 0.25294 0.25857 0.26113 0.26593 Eigenvalues --- 0.28096 0.28622 0.33188 0.33749 0.34917 Eigenvalues --- 0.34931 0.35462 0.35517 0.35798 0.35853 Eigenvalues --- 0.35875 0.35909 0.35954 0.36089 0.36149 Eigenvalues --- 0.36329 0.36450 0.36861 0.39133 0.40577 Eigenvalues --- 0.41281 0.41609 0.42061 0.42249 0.42955 Eigenvalues --- 0.44113 0.45095 0.45467 0.46146 0.46629 Eigenvalues --- 0.47103 0.47271 0.47307 0.48169 0.49318 Eigenvalues --- 0.50349 0.51695 0.52330 0.52521 0.54105 Eigenvalues --- 0.54520 0.55242 0.55435 0.56738 0.57207 Eigenvalues --- 0.60717 0.67241 1.28903 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-9.85160833D-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: 0.49044 0.50956 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006240 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34046 -0.00000 -0.00001 -0.00001 -0.00001 3.34045 R2 3.18219 -0.00000 0.00000 -0.00001 -0.00000 3.18218 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59037 -0.00000 -0.00000 -0.00000 -0.00001 2.59037 R5 1.82323 0.00000 0.00000 -0.00000 0.00000 1.82323 R6 2.66194 -0.00000 -0.00001 0.00001 -0.00001 2.66194 R7 2.56512 -0.00000 -0.00000 0.00000 -0.00000 2.56512 R8 2.48864 0.00000 -0.00000 0.00001 0.00000 2.48865 R9 2.55376 0.00000 -0.00000 0.00000 0.00000 2.55376 R10 2.48865 0.00000 0.00000 -0.00000 0.00000 2.48865 R11 2.54103 -0.00000 0.00000 -0.00001 -0.00000 2.54103 R12 2.71851 0.00000 -0.00000 0.00000 0.00000 2.71852 R13 2.52837 0.00000 0.00001 -0.00000 0.00001 2.52837 R14 2.52701 0.00000 -0.00000 0.00000 -0.00000 2.52701 R15 2.18993 -0.00000 -0.00000 0.00000 -0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91887 0.00000 0.00001 -0.00001 0.00000 2.91887 R19 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05637 0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 -0.00000 0.00001 -0.00001 -0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63474 0.00000 -0.00000 0.00000 0.00000 2.63475 R24 2.62754 -0.00000 -0.00001 0.00001 -0.00000 2.62753 R25 2.61344 -0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 0.00000 -0.00000 0.00000 0.00000 2.03935 R27 2.63334 -0.00000 -0.00000 -0.00000 -0.00000 2.63334 R28 2.60506 -0.00000 -0.00000 0.00000 0.00000 2.60506 R29 2.05077 0.00000 -0.00000 0.00000 0.00000 2.05077 R30 2.57557 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60824 0.00000 -0.00000 0.00000 0.00000 2.60824 R32 2.04206 0.00000 -0.00000 0.00000 0.00000 2.04206 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 0.00000 -0.00000 0.00000 0.00000 2.03561 R35 2.77415 -0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 0.00000 0.00000 -0.00000 0.00000 2.64028 R37 2.64168 -0.00000 -0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 0.00000 -0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 0.00000 0.00000 -0.00000 0.00000 2.04075 R42 2.64176 -0.00000 -0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 0.00000 0.00000 -0.00000 0.00000 2.04104 R46 2.04037 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55300 0.00000 0.00000 0.00000 0.00000 1.55300 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90388 A3 1.78862 0.00000 -0.00000 0.00000 0.00000 1.78862 A4 1.78464 0.00000 -0.00000 0.00000 0.00000 1.78465 A5 1.91558 0.00000 0.00000 0.00000 0.00000 1.91558 A6 2.10522 0.00000 0.00000 0.00001 0.00001 2.10523 A7 2.25484 -0.00000 -0.00001 -0.00000 -0.00001 2.25483 A8 1.95791 0.00000 -0.00000 0.00000 -0.00000 1.95790 A9 2.01096 -0.00000 0.00000 -0.00001 -0.00000 2.01096 A10 2.15061 0.00000 -0.00000 0.00000 -0.00000 2.15061 A11 2.12159 0.00000 -0.00000 0.00001 0.00000 2.12159 A12 1.92482 -0.00000 -0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 0.00000 -0.00000 0.00000 0.00000 2.21913 A14 2.13922 0.00000 0.00000 -0.00000 0.00000 2.13922 A15 1.93233 0.00000 0.00000 -0.00000 0.00000 1.93234 A16 1.87820 -0.00000 0.00000 -0.00000 0.00000 1.87820 A17 1.91799 -0.00000 -0.00000 -0.00000 -0.00000 1.91798 A18 1.92722 -0.00000 -0.00001 0.00001 -0.00000 1.92722 A19 1.88700 -0.00000 -0.00000 0.00000 -0.00000 1.88700 A20 1.92140 0.00000 0.00001 -0.00000 0.00000 1.92141 A21 1.83229 0.00000 0.00001 -0.00000 0.00001 1.83229 A22 1.94784 -0.00000 -0.00000 0.00000 0.00000 1.94784 A23 1.95869 0.00000 0.00001 -0.00000 0.00001 1.95869 A24 1.91801 0.00000 -0.00002 0.00001 -0.00000 1.91801 A25 1.96105 -0.00000 -0.00002 -0.00000 -0.00002 1.96103 A26 1.84800 -0.00000 0.00001 -0.00001 0.00001 1.84800 A27 2.09282 0.00000 -0.00001 0.00001 0.00001 2.09282 A28 2.11926 -0.00000 -0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00001 -0.00001 -0.00000 2.06762 A30 2.07039 -0.00000 -0.00000 0.00000 -0.00000 2.07039 A31 2.13761 0.00000 0.00001 0.00000 0.00001 2.13762 A32 2.07321 -0.00000 -0.00000 -0.00001 -0.00001 2.07320 A33 2.06413 -0.00000 -0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 -0.00000 -0.00000 0.00000 0.00000 2.08932 A35 2.12830 0.00000 0.00000 -0.00000 0.00000 2.12830 A36 2.07093 -0.00000 -0.00000 0.00000 -0.00000 2.07092 A37 2.06405 0.00000 0.00001 -0.00000 0.00000 2.06405 A38 2.14671 -0.00000 -0.00000 0.00000 -0.00000 2.14671 A39 2.08660 0.00000 0.00001 -0.00001 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00001 -0.00000 2.04624 A41 2.09874 0.00000 0.00000 -0.00000 0.00000 2.09875 A42 2.13700 -0.00000 -0.00001 0.00001 -0.00000 2.13700 A43 2.22788 0.00000 0.00000 0.00000 0.00001 2.22789 A44 2.04300 -0.00000 -0.00000 0.00000 0.00000 2.04300 A45 2.01218 -0.00000 -0.00000 -0.00001 -0.00001 2.01217 A46 1.96742 -0.00000 -0.00000 0.00000 0.00000 1.96742 A47 2.19268 0.00000 0.00000 0.00000 0.00001 2.19269 A48 2.12182 -0.00000 -0.00001 -0.00000 -0.00001 2.12181 A49 1.95011 -0.00000 -0.00000 0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 -0.00000 0.00000 2.10117 A51 2.23188 0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 -0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 -0.00000 0.00000 0.00000 2.09712 A54 2.18971 0.00000 -0.00000 0.00000 -0.00000 2.18971 A55 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A56 2.07982 0.00000 -0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 -0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 -0.00000 0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08911 -0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10068 0.00000 0.00000 -0.00000 0.00000 2.10069 A63 2.09339 -0.00000 -0.00000 0.00000 0.00000 2.09339 A64 2.09728 0.00000 -0.00000 0.00000 0.00000 2.09728 A65 2.09184 0.00000 0.00000 -0.00000 0.00000 2.09184 A66 2.09407 -0.00000 -0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 -0.00000 0.00000 0.00000 2.09288 A69 2.10153 0.00000 0.00000 -0.00000 -0.00000 2.10153 A70 2.10484 -0.00000 -0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 0.00000 -0.00000 0.00000 0.00000 2.07785 A72 2.10050 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14111 A74 3.14129 0.00000 -0.00000 0.00002 0.00002 3.14131 D1 -0.00459 0.00000 0.00004 0.00000 0.00005 -0.00455 D2 3.08329 0.00000 0.00003 0.00001 0.00004 3.08333 D3 0.00009 -0.00000 -0.00005 -0.00000 -0.00005 0.00004 D4 3.13433 -0.00000 -0.00002 -0.00000 -0.00003 3.13431 D5 -2.85233 0.00000 0.00000 0.00006 0.00006 -2.85227 D6 -0.77535 0.00000 -0.00001 0.00007 0.00006 -0.77529 D7 1.29583 0.00000 0.00001 0.00006 0.00008 1.29591 D8 0.00364 0.00000 0.00003 0.00001 0.00004 0.00368 D9 3.13785 -0.00000 -0.00001 -0.00000 -0.00001 3.13784 D10 -0.01215 -0.00000 -0.00001 -0.00001 -0.00002 -0.01218 D11 3.13212 -0.00000 -0.00000 -0.00001 -0.00001 3.13211 D12 -0.01343 0.00000 0.00002 0.00000 0.00003 -0.01340 D13 -3.03501 0.00000 0.00006 -0.00001 0.00005 -3.03496 D14 0.00606 -0.00000 -0.00003 -0.00001 -0.00004 0.00601 D15 -3.12829 0.00000 0.00000 0.00000 0.00001 -3.12828 D16 0.01695 -0.00000 -0.00001 0.00001 -0.00000 0.01695 D17 -3.12718 -0.00000 -0.00002 0.00000 -0.00001 -3.12719 D18 3.02521 -0.00000 -0.00005 0.00002 -0.00003 3.02518 D19 -0.11892 -0.00000 -0.00006 0.00002 -0.00004 -0.11896 D20 1.75081 -0.00000 -0.00004 0.00001 -0.00003 1.75078 D21 -0.35685 0.00000 -0.00003 0.00000 -0.00003 -0.35688 D22 -2.44905 0.00000 -0.00004 0.00001 -0.00003 -2.44908 D23 -1.24488 -0.00000 0.00001 -0.00001 -0.00000 -1.24488 D24 2.93065 -0.00000 0.00001 -0.00002 -0.00000 2.93065 D25 0.83845 -0.00000 0.00001 -0.00001 -0.00001 0.83844 D26 0.00798 -0.00000 -0.00003 -0.00000 -0.00003 0.00795 D27 -3.08237 -0.00000 -0.00002 -0.00001 -0.00003 -3.08240 D28 -0.00806 -0.00000 -0.00001 0.00000 -0.00000 -0.00806 D29 -3.13946 0.00000 0.00001 0.00000 0.00001 -3.13945 D30 1.21200 -0.00000 0.00000 0.00002 0.00002 1.21202 D31 -0.88490 -0.00000 0.00001 0.00001 0.00002 -0.88488 D32 -2.93770 0.00000 0.00001 0.00001 0.00003 -2.93768 D33 -2.99290 -0.00000 0.00001 0.00002 0.00002 -2.99287 D34 1.19339 -0.00000 0.00001 0.00001 0.00002 1.19341 D35 -0.85941 0.00000 0.00001 0.00001 0.00003 -0.85938 D36 -0.88989 -0.00000 0.00000 0.00002 0.00003 -0.88987 D37 -2.98679 -0.00000 0.00001 0.00001 0.00002 -2.98677 D38 1.24360 0.00000 0.00001 0.00002 0.00003 1.24362 D39 -0.06804 0.00000 -0.00001 0.00002 0.00002 -0.06803 D40 -3.11858 0.00000 0.00000 0.00000 0.00001 -3.11858 D41 1.95724 0.00000 -0.00001 0.00003 0.00002 1.95726 D42 -1.09330 0.00000 0.00000 0.00001 0.00001 -1.09329 D43 -2.20409 -0.00000 -0.00003 0.00003 0.00000 -2.20409 D44 1.02856 -0.00000 -0.00002 0.00001 -0.00001 1.02855 D45 0.09311 0.00000 0.00001 -0.00002 -0.00002 0.09309 D46 -3.03085 0.00000 0.00001 -0.00003 -0.00002 -3.03088 D47 -1.96703 -0.00000 0.00000 -0.00002 -0.00002 -1.96705 D48 1.19219 -0.00000 -0.00000 -0.00002 -0.00002 1.19217 D49 2.22223 0.00000 0.00002 -0.00003 -0.00000 2.22222 D50 -0.90174 0.00000 0.00002 -0.00003 -0.00001 -0.90175 D51 -3.08238 -0.00000 0.00001 -0.00003 -0.00002 -3.08239 D52 -0.00911 -0.00000 -0.00000 -0.00001 -0.00001 -0.00912 D53 -0.02916 -0.00000 0.00000 -0.00001 -0.00001 -0.02917 D54 3.04410 -0.00000 -0.00001 0.00001 -0.00000 3.04410 D55 0.04816 0.00000 -0.00002 0.00004 0.00002 0.04818 D56 3.13721 0.00000 -0.00002 0.00005 0.00003 3.13724 D57 -3.00366 0.00000 -0.00001 0.00002 0.00001 -3.00365 D58 0.08540 0.00000 -0.00001 0.00003 0.00002 0.08541 D59 3.13768 -0.00000 0.00001 -0.00002 -0.00001 3.13767 D60 -0.06178 -0.00000 0.00001 -0.00001 -0.00000 -0.06179 D61 0.06186 -0.00000 0.00002 -0.00003 -0.00002 0.06184 D62 -3.13761 -0.00000 0.00002 -0.00003 -0.00001 -3.13762 D63 -3.10138 0.00000 -0.00001 0.00002 0.00001 -3.10137 D64 0.09726 0.00000 -0.00002 0.00003 0.00001 0.09728 D65 0.09890 0.00000 -0.00002 0.00002 0.00000 0.09890 D66 -2.98564 0.00000 -0.00002 0.00003 0.00000 -2.98564 D67 -0.04288 -0.00000 0.00001 -0.00000 0.00000 -0.04288 D68 3.03879 -0.00000 0.00002 -0.00001 0.00000 3.03880 D69 3.03885 -0.00000 0.00000 -0.00001 -0.00001 3.03884 D70 -0.04867 -0.00000 0.00001 -0.00002 -0.00001 -0.04868 D71 0.09215 0.00000 0.00001 -0.00002 -0.00001 0.09214 D72 -3.10760 -0.00000 -0.00000 -0.00001 -0.00002 -3.10761 D73 -3.06680 0.00000 0.00002 -0.00002 -0.00000 -3.06681 D74 0.01663 0.00000 -0.00000 -0.00001 -0.00001 0.01662 D75 0.00449 0.00000 0.00004 -0.00000 0.00004 0.00453 D76 3.13526 0.00000 0.00002 0.00000 0.00002 3.13528 D77 -3.12908 0.00000 0.00001 0.00000 0.00002 -3.12906 D78 0.00170 -0.00000 -0.00000 0.00000 -0.00000 0.00170 D79 -3.07774 -0.00000 0.00009 0.00003 0.00012 -3.07762 D80 0.06453 -0.00000 0.00009 0.00003 0.00012 0.06465 D81 0.07525 0.00000 0.00011 0.00003 0.00014 0.07539 D82 -3.06566 0.00000 0.00010 0.00003 0.00014 -3.06553 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00870 0.00000 0.00001 0.00000 0.00001 0.00871 D85 0.00253 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13357 -0.00000 0.00001 0.00000 0.00001 -3.13355 D87 3.13860 -0.00000 -0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 -0.00000 -0.00000 0.00000 -0.00000 -0.00161 D89 -0.00233 -0.00000 -0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 -0.00000 0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 -0.00000 0.00000 -3.14075 D93 3.13533 0.00000 -0.00001 -0.00000 -0.00001 3.13532 D94 -0.00455 0.00000 -0.00001 -0.00000 -0.00001 -0.00456 D95 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 -0.00000 -0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 -0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 -0.00000 0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 -0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000327 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-8.739985D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233936 5.336079 7.763120 2 9 0 -0.209212 7.358313 1.453836 3 9 0 3.029435 10.099882 4.840846 4 8 0 2.782988 5.893699 5.091160 5 1 0 1.837898 5.707620 5.036011 6 7 0 4.851974 6.240052 1.504262 7 7 0 4.808782 8.241192 2.550112 8 7 0 4.710789 7.232878 3.444516 9 7 0 1.916231 7.709229 8.767786 10 7 0 -0.156584 9.187755 15.911312 11 6 0 4.895076 7.593268 1.406840 12 6 0 4.725861 6.051985 2.801585 13 6 0 4.463262 7.507989 4.834677 14 6 0 2.973815 7.286605 5.178661 15 6 0 2.074338 8.054519 4.161586 16 6 0 1.282106 7.344824 3.260129 17 6 0 0.549471 8.050844 2.323435 18 6 0 0.525542 9.444003 2.303705 19 6 0 1.347101 10.131624 3.171218 20 6 0 2.119843 9.440168 4.055728 21 6 0 2.621832 7.813836 6.505048 22 6 0 2.249761 7.098303 7.625133 23 6 0 1.780225 5.496561 9.376825 24 6 0 1.658563 6.838351 9.749302 25 6 0 1.271843 7.320929 11.080704 26 6 0 1.069555 6.441017 12.146977 27 6 0 0.702000 6.917108 13.391436 28 6 0 0.532335 8.290698 13.584775 29 6 0 0.734536 9.179537 12.524883 30 6 0 1.101531 8.693318 11.284943 31 6 0 0.152177 8.786201 14.869017 32 1 0 4.999232 8.114479 0.469925 33 1 0 4.645831 5.110852 3.316938 34 1 0 1.267115 6.266286 3.226170 35 1 0 -0.179862 9.936492 1.642221 36 1 0 2.637771 8.887391 6.627319 37 1 0 1.614118 4.623524 9.985566 38 1 0 1.202147 5.376797 12.016347 39 1 0 0.547310 6.233919 14.213354 40 1 0 0.602630 10.240395 12.678951 41 1 0 1.259686 9.369993 10.458570 42 1 0 4.745141 8.537408 5.020366 43 1 0 5.056873 6.840082 5.455706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061549 0.000000 3 F 5.645026 5.429261 0.000000 4 O 2.784199 4.932391 4.220826 0.000000 5 H 2.780650 4.443807 4.555197 0.964811 0.000000 6 N 6.844310 5.183498 5.417816 4.155298 4.673476 7 N 6.499613 5.211675 3.445036 4.008927 4.628696 8 N 5.327568 5.308950 3.605053 2.867273 3.621155 9 N 2.596562 7.624599 4.730253 4.191061 4.235413 10 N 9.324325 14.572860 11.555860 11.686213 11.591440 11 C 7.251128 5.109909 4.642859 4.574240 5.106162 12 C 5.598128 5.279949 4.839620 3.006986 3.667639 13 C 4.273507 5.769273 2.962062 2.344150 3.189734 14 C 3.321355 4.900114 2.834033 1.408637 1.950346 15 C 4.515134 3.609877 2.357353 2.456713 2.515643 16 C 5.021749 2.342414 3.625214 2.776884 2.478528 17 C 6.308530 1.345883 4.084867 4.159589 3.809044 18 C 7.042646 2.369017 3.624465 5.046843 4.811272 19 C 6.698455 3.614245 2.370425 4.869082 4.825987 20 C 5.531846 4.065521 1.370762 3.753575 3.869414 21 C 2.805795 5.808361 2.856872 2.389974 2.684915 22 C 1.767689 6.648238 4.167688 2.855945 2.967691 23 C 1.683939 8.378408 6.582263 4.419295 4.346325 24 C 2.555933 8.519020 6.050604 4.884156 4.850343 25 C 3.983920 9.740201 7.053193 6.339967 6.281839 26 C 4.668499 10.808328 8.402855 7.281481 7.189859 27 C 6.043544 11.980454 9.415922 8.618147 8.518583 28 C 6.746621 12.189295 9.271728 9.107828 9.025418 29 C 6.300378 11.259467 8.072051 8.381713 8.327954 30 C 4.995661 10.007545 6.871799 7.002007 6.964610 31 C 8.168894 13.495797 10.515159 10.530632 10.440657 32 H 8.279919 5.354228 5.189112 5.585644 6.052780 33 H 5.063249 5.665128 5.461268 2.689033 3.346017 34 H 4.731168 2.552103 4.517678 2.432053 1.978238 35 H 8.028425 2.585218 4.534036 6.084228 5.785544 36 H 3.750326 6.099862 2.194315 3.367947 3.644586 37 H 2.414783 9.142977 7.646029 5.189876 5.071828 38 H 4.376778 10.839049 8.782614 7.122110 7.017031 39 H 6.727284 12.831286 10.437936 9.398320 9.282577 40 H 7.132943 11.617603 8.206401 9.012342 8.971426 41 H 4.948442 9.342898 5.934944 6.573747 6.568977 42 H 4.906868 6.217396 2.327488 3.293061 4.057093 43 H 3.944002 6.634394 3.887783 2.489797 3.438083 6 7 8 9 10 6 N 0.000000 7 N 2.258368 0.000000 8 N 2.184084 1.351392 0.000000 9 N 7.970937 6.878176 6.031058 0.000000 10 N 15.535047 14.285395 13.525305 7.583704 0.000000 11 C 1.357403 1.316937 2.077491 7.941694 15.441547 12 C 1.316936 2.205162 1.344654 6.799708 14.336536 13 C 3.584749 2.424089 1.438576 4.690119 12.118434 14 C 4.257225 3.344789 2.455040 3.765490 11.340351 15 C 4.250756 3.179446 2.853096 4.621829 12.013214 16 C 4.128868 3.707431 3.435462 5.556005 12.865406 17 C 4.739361 4.269584 4.386623 6.596544 13.653626 18 C 5.442648 4.455740 4.868965 6.835774 13.627103 19 C 5.496109 3.992836 4.448800 6.124825 12.863202 20 C 4.920900 3.306783 3.458137 5.024052 12.074796 21 C 5.697208 4.539483 3.750747 2.372509 9.903790 22 C 6.706204 5.797467 4.853074 1.337956 8.877898 23 C 8.483258 7.956706 6.840708 2.298983 7.750849 24 C 8.862083 7.982492 7.015843 1.337234 6.839944 25 C 10.280752 9.280508 8.375289 2.432201 5.372171 26 C 11.296657 10.455730 9.466703 3.707311 4.818527 27 C 12.608949 11.668469 10.728994 4.845612 3.498969 28 C 12.992429 11.834452 11.018317 5.045459 2.586909 29 C 12.126333 10.815546 10.102134 4.204044 3.501724 30 C 10.758534 9.499758 8.753966 2.822808 4.819815 31 C 14.394013 13.180911 12.398103 6.441799 1.158861 32 H 2.145930 2.092727 3.115865 8.861356 16.314742 33 H 2.145549 3.227011 2.126849 6.626765 14.081995 34 H 3.977043 4.111048 3.583415 5.763068 13.094837 35 H 6.245163 5.346482 5.871649 7.754223 14.288740 36 H 6.177120 4.664170 4.143073 2.547604 9.700060 37 H 9.221138 8.864501 7.693077 3.331041 7.686485 38 H 11.161109 10.527211 9.446263 4.062426 5.616076 39 H 13.418315 12.578573 11.588802 5.805575 3.479034 40 H 12.606877 11.148180 10.544995 4.840410 3.483190 41 H 10.143012 8.741509 8.103969 2.459256 5.636615 42 H 4.201457 2.488765 2.046040 4.767785 11.960877 43 H 4.001991 3.235296 2.078208 4.646388 11.916854 11 12 13 14 15 11 C 0.000000 12 C 2.085545 0.000000 13 C 3.455981 2.514432 0.000000 14 C 4.244046 3.200694 1.544600 0.000000 15 C 3.969628 3.590309 2.541399 1.559869 0.000000 16 C 4.068165 3.706905 3.553250 2.558522 1.394247 17 C 4.464730 4.654707 4.681751 3.822803 2.388312 18 C 4.829329 5.421840 5.065532 4.348997 2.789473 19 C 4.705785 5.310000 4.400116 3.843196 2.413310 20 C 4.257883 4.454659 3.135553 2.574506 1.390432 21 C 5.586414 4.609414 2.504904 1.470091 2.418573 22 C 6.775681 5.521999 3.585258 2.558308 3.597399 23 C 8.810172 7.226275 5.645851 4.717361 5.816216 24 C 8.980066 7.635277 5.698095 4.777193 5.733629 25 C 10.333714 9.060037 7.016623 6.142638 7.004024 26 C 11.459182 10.042723 8.131754 7.273146 8.208499 27 C 12.714937 11.361551 9.365595 8.529205 9.400380 28 C 12.954614 11.784510 9.624398 8.810890 9.551442 29 C 11.976528 10.966074 8.708429 7.909775 8.544324 30 C 10.638516 9.595821 7.369680 6.539952 7.217800 31 C 14.323002 13.191567 10.995784 10.203598 10.903171 32 H 1.077181 3.124940 4.439162 5.192291 4.710304 33 H 3.142131 1.075976 2.843084 3.315954 3.998897 34 H 4.270006 3.491292 3.787411 2.786772 2.173567 35 H 5.594739 6.363932 6.135796 5.428994 3.869164 36 H 5.832974 5.199605 2.906671 2.184961 2.662888 37 H 9.652907 7.958206 6.555107 5.661017 6.775122 38 H 11.450420 9.888593 8.170265 7.317111 8.344350 39 H 13.592561 12.154088 10.242925 9.413913 10.328816 40 H 12.348801 11.493745 9.159867 8.402485 8.915688 41 H 9.914970 9.036203 6.734845 5.929265 6.484299 42 H 3.737840 3.331769 1.083346 2.174204 2.846730 43 H 4.121503 2.788373 1.088187 2.148318 3.470608 16 17 18 19 20 16 C 0.000000 17 C 1.382973 0.000000 18 C 2.427692 1.393504 0.000000 19 C 2.788976 2.384239 1.378536 0.000000 20 C 2.392750 2.719767 2.368839 1.362938 0.000000 21 C 3.541799 4.672981 4.970228 4.255762 2.982636 22 C 4.477767 5.648569 6.065710 5.463808 4.271050 23 C 6.409225 7.601936 8.196679 7.757639 6.631851 24 C 6.519786 7.605507 7.969321 7.363005 6.276864 25 C 7.820619 8.817277 9.060912 8.394382 7.386513 26 C 8.935218 9.968151 10.305527 9.708855 8.692890 27 C 10.156912 11.126962 11.373396 10.733226 9.774025 28 C 10.394958 11.263907 11.339872 10.606367 9.728525 29 C 9.460532 10.265366 10.226735 9.421929 8.585662 30 C 8.139330 9.001454 9.030943 8.243880 7.338685 31 C 11.752472 12.573394 12.588057 11.835392 11.010295 32 H 4.711118 4.820780 5.014407 4.970304 4.786054 33 H 4.038379 5.139141 6.064620 6.009243 5.066498 34 H 1.079176 2.124757 3.390982 3.866556 3.389520 35 H 3.386992 2.133458 1.085219 2.169683 3.370459 36 H 3.944023 4.856360 4.844066 3.893402 2.680838 37 H 7.262728 8.460985 9.134167 8.766174 7.656292 38 H 8.975014 10.076163 10.551558 10.043191 8.984687 39 H 11.033911 12.027943 12.334702 11.737144 10.767092 40 H 9.877259 10.584597 10.406053 9.537456 8.792172 41 H 7.477925 8.271939 8.188179 7.327566 6.460741 42 H 4.063657 5.011370 5.099723 4.184202 2.938995 43 H 4.395929 5.620832 6.103153 5.460361 4.164917 21 22 23 24 25 21 C 0.000000 22 C 1.380223 0.000000 23 C 3.784860 2.419600 0.000000 24 C 3.522022 2.220176 1.397834 0.000000 25 C 4.796046 3.598174 2.547543 1.468014 0.000000 26 C 6.010455 4.719320 3.011776 2.500730 1.397177 27 C 7.205013 5.973160 4.392906 3.766478 2.413975 28 C 7.397022 6.315749 5.203006 4.253064 2.785264 29 C 6.454877 5.534888 4.956616 3.746842 2.414286 30 C 5.092367 4.154120 3.784282 2.471716 1.397917 31 C 8.775002 7.728046 6.605788 5.681091 4.213311 32 H 6.493468 7.732349 9.825903 9.944617 11.274386 33 H 4.644000 5.315229 6.714365 7.299542 8.748959 34 H 3.870557 4.583528 6.219832 6.559859 7.925024 35 H 6.000187 7.053624 9.131210 8.871473 9.901190 36 H 1.080614 2.084951 4.448920 3.860595 4.914489 37 H 4.827793 3.478537 1.077196 2.227836 2.931292 38 H 6.191048 4.831546 2.704736 2.735680 2.158688 39 H 8.137430 6.859311 5.045373 4.639826 3.394118 40 H 6.934151 6.174695 5.898705 4.612130 3.394926 41 H 4.461771 3.764198 4.055195 2.659206 2.141463 42 H 2.690033 3.883652 6.084095 5.897168 7.090227 43 H 2.824666 3.557101 5.283620 5.475717 6.796931 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403578 1.397468 0.000000 29 C 2.784698 2.422924 1.397960 0.000000 30 C 2.411842 2.784216 2.403188 1.381501 0.000000 31 C 3.708230 2.445211 1.428048 2.447207 3.708839 32 H 12.433680 13.669871 13.855812 12.831368 11.510506 33 H 9.619183 10.968677 11.509159 10.799938 9.427896 34 H 8.924706 10.201743 10.580116 9.758931 8.417941 35 H 11.141332 12.162993 12.076442 10.947211 9.806606 36 H 6.237842 7.306333 7.293497 6.203943 4.908274 37 H 2.876026 4.206237 5.250973 5.289522 4.302830 38 H 1.080374 2.124517 3.376305 3.864984 3.397702 39 H 2.141388 1.079919 2.150739 3.400391 3.864116 40 H 3.864749 3.400257 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288147 9.436481 9.547655 8.533174 7.248802 43 H 7.799428 9.052440 9.415811 8.609814 7.284176 31 32 33 34 35 31 C 0.000000 32 H 15.207860 0.000000 33 H 12.928713 4.153571 0.000000 34 H 11.964487 4.994137 3.571973 0.000000 35 H 13.280871 5.614002 7.027004 4.251240 0.000000 36 H 8.608948 6.639834 5.408620 4.507406 5.821586 37 H 6.581279 10.686122 7.341619 6.964806 10.052731 38 H 4.567734 12.459238 9.359989 8.835306 11.415920 39 H 2.664614 14.568389 11.695770 11.010785 13.125213 40 H 2.667203 13.149523 11.415208 10.275708 11.068607 41 H 4.584695 10.739346 8.978260 7.870239 8.951045 42 H 10.869827 4.577111 3.827899 4.524798 6.133918 43 H 10.791378 5.146400 2.780920 4.434224 7.180098 36 37 38 39 40 36 H 0.000000 37 H 5.523247 0.000000 38 H 6.589909 2.204815 0.000000 39 H 8.304148 4.648186 2.447511 0.000000 40 H 6.526459 6.310837 4.945002 4.290606 0.000000 41 H 4.100061 4.783129 4.286676 4.943769 2.473746 42 H 2.673162 7.055141 8.454940 10.365273 8.872119 43 H 3.378788 6.106171 7.748685 9.869143 9.142083 41 42 43 41 H 0.000000 42 H 6.512730 0.000000 43 H 6.771095 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356298 0.0584766 0.0557148 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7685103992 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7332981365 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= -0.000068 0.000029 -0.000009 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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2126 1829. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2169 1821. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 A.U. after 6 cycles NFock= 6 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 -0.000000398 0.000001150 -0.000000505 2 9 -0.000002013 0.000001256 0.000000206 3 9 -0.000000876 -0.000001054 -0.000000847 4 8 -0.000000563 0.000001193 -0.000000306 5 1 -0.000001935 0.000000145 -0.000000401 6 7 -0.000002411 0.000000145 -0.000002398 7 7 -0.000000845 -0.000000036 -0.000000016 8 7 -0.000001496 -0.000000131 -0.000002029 9 7 0.000000397 0.000000612 0.000000113 10 7 0.000003512 -0.000000629 0.000000603 11 6 -0.000001686 -0.000001369 -0.000000411 12 6 -0.000001036 0.000000367 0.000000462 13 6 -0.000000968 -0.000000045 -0.000000146 14 6 -0.000000162 -0.000001803 -0.000000140 15 6 -0.000000993 0.000000272 0.000000897 16 6 -0.000001517 0.000000740 0.000000374 17 6 -0.000000294 0.000001638 0.000001351 18 6 -0.000000600 0.000001095 0.000000639 19 6 -0.000001168 0.000000591 -0.000000051 20 6 0.000001724 0.000001481 0.000001696 21 6 0.000000204 0.000000619 -0.000001717 22 6 -0.000000362 -0.000002088 0.000000636 23 6 -0.000000050 -0.000000480 -0.000000158 24 6 0.000000480 -0.000000339 0.000000414 25 6 0.000001331 0.000000200 -0.000000226 26 6 0.000001053 -0.000000208 0.000000354 27 6 0.000001785 -0.000000125 0.000000104 28 6 0.000002539 -0.000000713 0.000000087 29 6 0.000002177 -0.000000465 0.000001075 30 6 0.000001861 -0.000000642 0.000000222 31 6 0.000002348 0.000000164 0.000001490 32 1 -0.000001798 -0.000000151 -0.000000905 33 1 -0.000002001 -0.000000551 -0.000001224 34 1 -0.000001935 0.000000663 -0.000000462 35 1 -0.000001018 0.000001703 0.000001244 36 1 0.000000676 0.000000193 0.000000292 37 1 -0.000000048 -0.000000352 -0.000000234 38 1 0.000000785 -0.000000539 -0.000000134 39 1 0.000001734 -0.000000521 0.000000440 40 1 0.000002663 -0.000000117 0.000000877 41 1 0.000001712 -0.000000065 0.000000466 42 1 -0.000000085 -0.000000645 -0.000000693 43 1 -0.000000727 -0.000001159 -0.000001037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003512 RMS 0.000001113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001777 RMS 0.000000311 Search for a local minimum. Step number 21 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -8.70D-10 DEPred=-8.74D-10 R= 9.95D-01 Trust test= 9.95D-01 RLast= 3.40D-04 DXMaxT set to 1.61D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00096 0.00522 0.00625 0.00898 0.01140 Eigenvalues --- 0.01305 0.01359 0.01537 0.01651 0.01839 Eigenvalues --- 0.01861 0.01892 0.01934 0.02080 0.02118 Eigenvalues --- 0.02123 0.02182 0.02187 0.02218 0.02222 Eigenvalues --- 0.02225 0.02234 0.02253 0.02258 0.02274 Eigenvalues --- 0.02293 0.02354 0.02429 0.02459 0.02521 Eigenvalues --- 0.02544 0.02627 0.03741 0.04632 0.05317 Eigenvalues --- 0.05574 0.06389 0.06775 0.07057 0.07529 Eigenvalues --- 0.07968 0.08224 0.09251 0.12179 0.12780 Eigenvalues --- 0.15648 0.15872 0.15924 0.15975 0.16001 Eigenvalues --- 0.16005 0.16011 0.16017 0.16067 0.16135 Eigenvalues --- 0.16202 0.16877 0.20593 0.22044 0.22109 Eigenvalues --- 0.22966 0.23142 0.23337 0.23650 0.23830 Eigenvalues --- 0.23957 0.24245 0.24786 0.24950 0.25023 Eigenvalues --- 0.25042 0.25316 0.25855 0.25975 0.26399 Eigenvalues --- 0.27901 0.28768 0.33243 0.34015 0.34924 Eigenvalues --- 0.35129 0.35463 0.35529 0.35803 0.35869 Eigenvalues --- 0.35879 0.35928 0.35966 0.36085 0.36134 Eigenvalues --- 0.36328 0.36481 0.36906 0.38909 0.40657 Eigenvalues --- 0.41322 0.41441 0.42114 0.42259 0.42956 Eigenvalues --- 0.44243 0.45188 0.45408 0.46150 0.46638 Eigenvalues --- 0.46997 0.47257 0.47309 0.47988 0.49352 Eigenvalues --- 0.50304 0.51949 0.52329 0.52543 0.54126 Eigenvalues --- 0.54365 0.54819 0.55387 0.55876 0.57094 Eigenvalues --- 0.61029 0.67517 1.28889 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-8.13075429D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.88644 0.11356 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005215 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34045 -0.00000 0.00000 -0.00001 -0.00001 3.34044 R2 3.18218 0.00000 0.00000 -0.00000 -0.00000 3.18218 R3 2.54335 0.00000 -0.00000 0.00000 0.00000 2.54335 R4 2.59037 -0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 -0.00000 0.00000 0.00000 1.82323 R6 2.66194 -0.00000 0.00000 -0.00000 -0.00000 2.66194 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 0.00000 -0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 -0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 -0.00000 0.00000 0.00000 2.48865 R11 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 0.00000 -0.00000 0.00000 0.00000 2.71852 R13 2.52837 0.00000 -0.00000 0.00000 -0.00000 2.52837 R14 2.52701 0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 0.00000 -0.00000 0.00000 0.00000 2.03558 R17 2.03330 0.00000 -0.00000 0.00000 0.00000 2.03330 R18 2.91887 0.00000 -0.00000 -0.00000 -0.00000 2.91887 R19 2.04723 0.00000 -0.00000 0.00000 0.00000 2.04723 R20 2.05638 0.00000 -0.00000 0.00000 0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94772 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 -0.00000 0.00000 0.00000 2.63475 R24 2.62753 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 -0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 0.00000 -0.00000 0.00000 0.00000 2.03935 R27 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60506 -0.00000 -0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 0.00000 -0.00000 0.00000 0.00000 2.05077 R30 2.57558 0.00000 -0.00000 0.00000 0.00000 2.57558 R31 2.60824 0.00000 -0.00000 0.00000 0.00000 2.60824 R32 2.04206 0.00000 -0.00000 0.00000 0.00000 2.04207 R33 2.64152 0.00000 -0.00000 0.00000 0.00000 2.64152 R34 2.03561 0.00000 -0.00000 0.00000 0.00000 2.03561 R35 2.77414 -0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 0.00000 -0.00000 0.00000 0.00000 2.64028 R37 2.64168 -0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 -0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 0.00000 -0.00000 0.00000 0.00000 2.04075 R42 2.64176 -0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 0.00000 -0.00000 0.00000 0.00000 2.69862 R44 2.61066 0.00000 -0.00000 0.00000 0.00000 2.61066 R45 2.04104 0.00000 -0.00000 0.00000 0.00000 2.04104 R46 2.04038 0.00000 -0.00000 0.00000 0.00000 2.04038 A1 1.55300 0.00000 -0.00000 0.00000 0.00000 1.55300 A2 1.90388 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 -0.00000 -0.00000 -0.00000 1.78862 A4 1.78465 -0.00000 -0.00000 -0.00000 -0.00000 1.78465 A5 1.91558 0.00000 -0.00000 0.00000 0.00000 1.91558 A6 2.10523 0.00000 -0.00000 0.00000 0.00000 2.10523 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95790 -0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 -0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 -0.00000 -0.00000 -0.00000 -0.00000 2.21913 A14 2.13922 0.00000 -0.00000 0.00000 0.00000 2.13923 A15 1.93234 0.00000 -0.00000 0.00000 0.00000 1.93234 A16 1.87820 -0.00000 -0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92722 0.00000 0.00000 0.00000 0.00000 1.92722 A19 1.88700 -0.00000 0.00000 -0.00000 -0.00000 1.88700 A20 1.92141 0.00000 -0.00000 0.00000 -0.00000 1.92141 A21 1.83229 -0.00000 -0.00000 0.00000 0.00000 1.83229 A22 1.94784 -0.00000 -0.00000 -0.00000 -0.00000 1.94784 A23 1.95869 0.00000 -0.00000 0.00000 0.00000 1.95870 A24 1.91801 0.00000 0.00000 0.00001 0.00001 1.91802 A25 1.96103 -0.00000 0.00000 -0.00000 -0.00000 1.96103 A26 1.84800 -0.00000 -0.00000 -0.00001 -0.00001 1.84799 A27 2.09282 0.00000 -0.00000 0.00000 0.00000 2.09283 A28 2.11925 -0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 -0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13762 0.00000 -0.00000 0.00000 0.00000 2.13762 A32 2.07320 -0.00000 0.00000 -0.00000 -0.00000 2.07320 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 -0.00000 -0.00000 0.00000 0.00000 2.08932 A35 2.12830 0.00000 -0.00000 0.00000 0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 0.00000 -0.00000 0.00000 0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 -0.00000 0.00000 0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 0.00000 -0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 -0.00000 0.00000 0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 -0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 -0.00000 0.00000 -0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 -0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 -0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 -0.00000 0.00000 0.00000 2.07982 A57 2.08190 -0.00000 -0.00000 0.00000 0.00000 2.08190 A58 2.10446 0.00000 0.00000 -0.00000 0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 -0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 0.00000 -0.00000 -0.00000 -0.00000 2.10068 A63 2.09339 -0.00000 -0.00000 0.00000 0.00000 2.09339 A64 2.09728 -0.00000 -0.00000 0.00000 0.00000 2.09728 A65 2.09184 0.00000 -0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 -0.00000 0.00000 0.00000 2.09288 A69 2.10153 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 0.00000 -0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 0.00000 -0.00000 0.00001 0.00001 3.14131 D1 -0.00455 0.00000 -0.00001 0.00001 0.00000 -0.00455 D2 3.08333 0.00000 -0.00000 0.00001 0.00001 3.08333 D3 0.00004 -0.00000 0.00001 -0.00001 -0.00000 0.00004 D4 3.13431 0.00000 0.00000 0.00000 0.00001 3.13431 D5 -2.85227 -0.00000 -0.00001 0.00002 0.00001 -2.85226 D6 -0.77529 0.00000 -0.00001 0.00003 0.00002 -0.77527 D7 1.29591 -0.00000 -0.00001 0.00001 0.00001 1.29591 D8 0.00368 -0.00000 -0.00000 0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01218 0.00000 0.00000 0.00001 0.00001 -0.01216 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 -0.00000 0.00001 0.00001 -0.01339 D13 -3.03496 0.00000 -0.00001 0.00001 0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00001 -0.00001 0.00601 D15 -3.12828 -0.00000 -0.00000 -0.00000 -0.00000 -3.12828 D16 0.01695 -0.00000 0.00000 -0.00001 -0.00001 0.01693 D17 -3.12719 -0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 -0.00001 -0.00000 3.02518 D19 -0.11896 0.00000 0.00000 0.00000 0.00001 -0.11895 D20 1.75078 0.00000 0.00000 -0.00000 0.00000 1.75078 D21 -0.35688 -0.00000 0.00000 -0.00001 -0.00000 -0.35688 D22 -2.44908 -0.00000 0.00000 -0.00000 0.00000 -2.44908 D23 -1.24488 -0.00000 0.00000 -0.00001 -0.00001 -1.24489 D24 2.93065 -0.00000 0.00000 -0.00001 -0.00001 2.93063 D25 0.83844 -0.00000 0.00000 -0.00001 -0.00001 0.83843 D26 0.00795 -0.00000 0.00000 -0.00001 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00001 -0.00001 -3.08240 D28 -0.00806 -0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13945 0.00000 -0.00000 0.00000 -0.00000 -3.13945 D30 1.21202 -0.00000 -0.00000 0.00001 0.00001 1.21203 D31 -0.88488 -0.00000 -0.00000 0.00001 0.00001 -0.88488 D32 -2.93768 0.00000 -0.00000 0.00002 0.00002 -2.93766 D33 -2.99287 -0.00000 -0.00000 0.00001 0.00001 -2.99286 D34 1.19341 -0.00000 -0.00000 0.00001 0.00001 1.19342 D35 -0.85938 0.00000 -0.00000 0.00002 0.00002 -0.85937 D36 -0.88987 -0.00000 -0.00000 0.00002 0.00001 -0.88985 D37 -2.98677 -0.00000 -0.00000 0.00001 0.00001 -2.98676 D38 1.24362 0.00000 -0.00000 0.00002 0.00002 1.24364 D39 -0.06803 -0.00000 -0.00000 0.00002 0.00001 -0.06801 D40 -3.11858 -0.00000 -0.00000 0.00000 0.00000 -3.11857 D41 1.95726 0.00000 -0.00000 0.00002 0.00002 1.95728 D42 -1.09329 0.00000 -0.00000 0.00001 0.00001 -1.09328 D43 -2.20409 -0.00000 -0.00000 0.00002 0.00002 -2.20407 D44 1.02855 -0.00000 0.00000 0.00001 0.00001 1.02855 D45 0.09309 -0.00000 0.00000 -0.00002 -0.00002 0.09308 D46 -3.03088 0.00000 0.00000 -0.00002 -0.00001 -3.03089 D47 -1.96705 -0.00000 0.00000 -0.00003 -0.00002 -1.96707 D48 1.19217 -0.00000 0.00000 -0.00002 -0.00002 1.19215 D49 2.22222 -0.00000 0.00000 -0.00002 -0.00002 2.22220 D50 -0.90175 -0.00000 0.00000 -0.00002 -0.00002 -0.90177 D51 -3.08239 -0.00000 0.00000 -0.00001 -0.00001 -3.08241 D52 -0.00912 -0.00000 0.00000 -0.00001 -0.00001 -0.00914 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04410 -0.00000 0.00000 -0.00000 -0.00000 3.04410 D55 0.04818 0.00000 -0.00000 0.00002 0.00001 0.04819 D56 3.13724 0.00000 -0.00000 0.00003 0.00002 3.13726 D57 -3.00365 -0.00000 -0.00000 0.00001 0.00000 -3.00364 D58 0.08541 0.00000 -0.00000 0.00001 0.00001 0.08543 D59 3.13767 -0.00000 0.00000 -0.00001 -0.00001 3.13767 D60 -0.06179 -0.00000 0.00000 -0.00001 -0.00001 -0.06179 D61 0.06184 -0.00000 0.00000 -0.00001 -0.00001 0.06183 D62 -3.13762 -0.00000 0.00000 -0.00001 -0.00001 -3.13763 D63 -3.10137 0.00000 -0.00000 0.00001 0.00001 -3.10136 D64 0.09728 0.00000 -0.00000 0.00002 0.00001 0.09729 D65 0.09890 0.00000 -0.00000 0.00001 0.00001 0.09891 D66 -2.98564 0.00000 -0.00000 0.00002 0.00002 -2.98562 D67 -0.04288 0.00000 -0.00000 -0.00000 -0.00000 -0.04288 D68 3.03880 -0.00000 -0.00000 -0.00001 -0.00001 3.03879 D69 3.03884 0.00000 0.00000 -0.00000 -0.00000 3.03884 D70 -0.04868 -0.00000 0.00000 -0.00001 -0.00001 -0.04869 D71 0.09214 0.00000 0.00000 0.00000 0.00000 0.09215 D72 -3.10761 0.00000 0.00000 0.00001 0.00001 -3.10760 D73 -3.06681 0.00000 0.00000 -0.00000 0.00000 -3.06681 D74 0.01662 0.00000 0.00000 0.00000 0.00001 0.01663 D75 0.00453 0.00000 -0.00000 0.00000 0.00000 0.00453 D76 3.13528 0.00000 -0.00000 0.00001 0.00000 3.13528 D77 -3.12906 -0.00000 -0.00000 -0.00000 -0.00001 -3.12907 D78 0.00170 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07762 -0.00000 -0.00001 -0.00003 -0.00005 -3.07767 D80 0.06465 -0.00000 -0.00001 -0.00003 -0.00004 0.06460 D81 0.07539 -0.00000 -0.00002 -0.00003 -0.00005 0.07534 D82 -3.06553 -0.00000 -0.00002 -0.00003 -0.00005 -3.06558 D83 -3.13838 0.00000 -0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 -0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 -0.00000 -0.00000 -0.00000 -0.00000 0.00254 D86 -3.13355 -0.00000 -0.00000 -0.00000 -0.00001 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 0.00000 -0.00000 0.00000 0.00000 -0.00088 D92 -3.14075 -0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 0.00000 0.00000 0.00000 0.00000 3.13532 D94 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 -0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 0.00000 -0.00209 D99 0.00120 0.00000 -0.00000 0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 -0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 -0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 0.00000 -0.00000 -0.00000 -0.00000 -3.14029 D106 -0.00011 0.00000 -0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000257 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-9.655027D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233949 5.336072 7.763118 2 9 0 -0.209274 7.358289 1.453913 3 9 0 3.029460 10.099863 4.840831 4 8 0 2.783029 5.893683 5.091159 5 1 0 1.837941 5.707596 5.036008 6 7 0 4.851988 6.240087 1.504235 7 7 0 4.808790 8.241218 2.550104 8 7 0 4.710809 7.232895 3.444500 9 7 0 1.916251 7.709224 8.767779 10 7 0 -0.156609 9.187779 15.911285 11 6 0 4.895077 7.593304 1.406825 12 6 0 4.725895 6.052009 2.801559 13 6 0 4.463290 7.507989 4.834666 14 6 0 2.973847 7.286590 5.178660 15 6 0 2.074349 8.054498 4.161602 16 6 0 1.282093 7.344802 3.260165 17 6 0 0.549427 8.050822 2.323495 18 6 0 0.525482 9.443980 2.303776 19 6 0 1.347066 10.131603 3.171265 20 6 0 2.119846 9.440149 4.055743 21 6 0 2.621868 7.813822 6.505046 22 6 0 2.249786 7.098293 7.625131 23 6 0 1.780221 5.496558 9.376818 24 6 0 1.658566 6.838349 9.749294 25 6 0 1.271839 7.320933 11.080690 26 6 0 1.069480 6.441020 12.146949 27 6 0 0.701920 6.917115 13.391404 28 6 0 0.532318 8.290712 13.584754 29 6 0 0.734590 9.179553 12.524876 30 6 0 1.101590 8.693328 11.284940 31 6 0 0.152153 8.786221 14.868992 32 1 0 4.999218 8.114524 0.469912 33 1 0 4.645878 5.110871 3.316906 34 1 0 1.267102 6.266264 3.226201 35 1 0 -0.179955 9.936467 1.642327 36 1 0 2.637813 8.887378 6.627318 37 1 0 1.614107 4.623521 9.985558 38 1 0 1.202019 5.376795 12.016309 39 1 0 0.547175 6.233925 14.213311 40 1 0 0.602733 10.240415 12.678953 41 1 0 1.259799 9.370005 10.458578 42 1 0 4.745165 8.537407 5.020364 43 1 0 5.056910 6.840077 5.455681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061499 0.000000 3 F 5.645025 5.429258 0.000000 4 O 2.784203 4.932394 4.220822 0.000000 5 H 2.780645 4.443791 4.555197 0.964812 0.000000 6 N 6.844340 5.183558 5.417781 4.155311 4.673483 7 N 6.499631 5.211733 3.444998 4.008939 4.628704 8 N 5.327593 5.308989 3.605022 2.867283 3.621160 9 N 2.596561 7.624542 4.730254 4.191065 4.235417 10 N 9.324325 14.572764 11.555859 11.686217 11.591444 11 C 7.251150 5.109975 4.642819 4.574252 5.106167 12 C 5.598163 5.280001 4.839591 3.007002 3.667650 13 C 4.273526 5.769294 2.962046 2.344152 3.189735 14 C 3.321355 4.900116 2.834030 1.408636 1.950347 15 C 4.515112 3.609878 2.357351 2.456711 2.515636 16 C 5.021715 2.342414 3.625212 2.776887 2.478513 17 C 6.308485 1.345883 4.084864 4.159591 3.809029 18 C 7.042598 2.369017 3.624463 5.046844 4.811258 19 C 6.698418 3.614244 2.370424 4.869081 4.825978 20 C 5.531826 4.065521 1.370760 3.753574 3.869410 21 C 2.805793 5.808341 2.856873 2.389975 2.684921 22 C 1.767686 6.648196 4.167689 2.855949 2.967695 23 C 1.683939 8.378339 6.582263 4.419298 4.346320 24 C 2.555933 8.518950 6.050605 4.884160 4.850344 25 C 3.983919 9.740120 7.053192 6.339970 6.281840 26 C 4.668498 10.808220 8.402857 7.281483 7.189849 27 C 6.043543 11.980343 9.415924 8.618149 8.518576 28 C 6.746620 12.189203 9.271727 9.107831 9.025419 29 C 6.300378 11.259401 8.072047 8.381717 8.327966 30 C 4.995661 10.007487 6.871794 7.002011 6.964622 31 C 8.168894 13.495702 10.515158 10.530636 10.440660 32 H 8.279938 5.354301 5.189071 5.585656 6.052785 33 H 5.063292 5.665168 5.461245 2.689048 3.346028 34 H 4.731139 2.552099 4.517678 2.432062 1.978224 35 H 8.028366 2.585220 4.534035 6.084227 5.785527 36 H 3.750323 6.099848 2.194320 3.367949 3.644595 37 H 2.414782 9.142901 7.646029 5.189878 5.071821 38 H 4.376776 10.838925 8.782619 7.122111 7.017010 39 H 6.727283 12.831159 10.437940 9.398322 9.282564 40 H 7.132943 11.617553 8.206395 9.012346 8.971444 41 H 4.948443 9.342868 5.934936 6.573753 6.569000 42 H 4.906878 6.217424 2.327476 3.293063 4.057095 43 H 3.944035 6.634409 3.887775 2.489794 3.438081 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351392 0.000000 9 N 7.970946 6.878174 6.031065 0.000000 10 N 15.535058 14.285389 13.525312 7.583704 0.000000 11 C 1.357402 1.316938 2.077491 7.941693 15.441544 12 C 1.316937 2.205162 1.344653 6.799723 14.336555 13 C 3.584749 2.424091 1.438577 4.690126 12.118443 14 C 4.257226 3.344793 2.455042 3.765489 11.340350 15 C 4.250760 3.179459 2.853101 4.621805 12.013183 16 C 4.128902 3.707471 3.435491 5.555967 12.865352 17 C 4.739407 4.269634 4.386656 6.596491 13.653542 18 C 5.442688 4.455787 4.868994 6.835711 13.627002 19 C 5.496122 3.992860 4.448812 6.124774 12.863124 20 C 4.920893 3.306782 3.458131 5.024025 12.074760 21 C 5.697208 4.539478 3.750745 2.372509 9.903789 22 C 6.706216 5.797472 4.853084 1.337956 8.877896 23 C 8.483286 7.956721 6.840731 2.298984 7.750851 24 C 8.862101 7.982499 7.015859 1.337235 6.839943 25 C 10.280768 9.280509 8.375301 2.432200 5.372171 26 C 11.296685 10.455745 9.466730 3.707311 4.818527 27 C 12.608974 11.668480 10.729018 4.845612 3.498969 28 C 12.992441 11.834448 11.018326 5.045458 2.586909 29 C 12.126333 10.815529 10.102130 4.204042 3.501724 30 C 10.758534 9.499742 8.753960 2.822806 4.819815 31 C 14.394025 13.180907 12.398112 6.441798 1.158861 32 H 2.145929 2.092728 3.115866 8.861351 16.314731 33 H 2.145550 3.227011 2.126848 6.626788 14.082026 34 H 3.977092 4.111095 3.583455 5.763039 13.094792 35 H 6.245217 5.346541 5.871686 7.754144 14.288606 36 H 6.177110 4.664155 4.143061 2.547601 9.700056 37 H 9.221171 8.864520 7.693103 3.331042 7.686490 38 H 11.161149 10.527239 9.446303 4.062426 5.616076 39 H 13.418348 12.578593 11.588835 5.805575 3.479034 40 H 12.606868 11.148152 10.544980 4.840407 3.483190 41 H 10.143001 8.741480 8.103950 2.459253 5.636616 42 H 4.201458 2.488767 2.046040 4.767783 11.960875 43 H 4.001988 3.235296 2.078207 4.646412 11.916884 11 12 13 14 15 11 C 0.000000 12 C 2.085545 0.000000 13 C 3.455982 2.514431 0.000000 14 C 4.244048 3.200698 1.544600 0.000000 15 C 3.969636 3.590317 2.541403 1.559868 0.000000 16 C 4.068204 3.706940 3.553266 2.558524 1.394248 17 C 4.464783 4.654749 4.681770 3.822804 2.388312 18 C 4.829378 5.421875 5.065550 4.348998 2.789473 19 C 4.705805 5.310015 4.400126 3.843196 2.413311 20 C 4.257877 4.454656 3.135552 2.574505 1.390432 21 C 5.586409 4.609417 2.504903 1.470089 2.418560 22 C 6.775687 5.522017 3.585268 2.558308 3.597380 23 C 8.810191 7.226309 5.645871 4.717360 5.816189 24 C 8.980075 7.635303 5.698110 4.777193 5.733602 25 C 10.333718 9.060060 7.016635 6.142636 7.003994 26 C 11.459198 10.042759 8.131781 7.273146 8.208462 27 C 12.714950 11.361585 9.365619 8.529205 9.400344 28 C 12.954613 11.784530 9.624408 8.810888 9.551411 29 C 11.976515 10.966081 8.708425 7.909771 8.544300 30 C 10.638503 9.595827 7.369673 6.539948 7.217777 31 C 14.323000 13.191586 10.995793 10.203597 10.903140 32 H 1.077182 3.124940 4.439164 5.192293 4.710311 33 H 3.142130 1.075976 2.843081 3.315957 3.998902 34 H 4.270055 3.491343 3.787434 2.786780 2.173570 35 H 5.594803 6.363976 6.135817 5.428993 3.869165 36 H 5.832960 5.199599 2.906661 2.184961 2.662882 37 H 9.652929 7.958243 6.555127 5.661016 6.775094 38 H 11.450448 9.888642 8.170305 7.317113 8.344309 39 H 13.592581 12.154130 10.242958 9.413913 10.328776 40 H 12.348777 11.493743 9.159852 8.402480 8.915670 41 H 9.914946 9.036197 6.734823 5.929259 6.484286 42 H 3.737843 3.331767 1.083346 2.174205 2.846741 43 H 4.121502 2.788366 1.088187 2.148317 3.470610 16 17 18 19 20 16 C 0.000000 17 C 1.382973 0.000000 18 C 2.427692 1.393504 0.000000 19 C 2.788976 2.384238 1.378536 0.000000 20 C 2.392750 2.719766 2.368839 1.362938 0.000000 21 C 3.541784 4.672959 4.970203 4.255740 2.982624 22 C 4.477737 5.648529 6.065665 5.463772 4.271030 23 C 6.409180 7.601874 8.196611 7.757587 6.631824 24 C 6.519741 7.605443 7.969249 7.362949 6.276835 25 C 7.820569 8.817204 9.060828 8.394316 7.386479 26 C 8.935153 9.968058 10.305424 9.708778 8.692851 27 C 10.156847 11.126867 11.373288 10.733145 9.773985 28 C 10.394905 11.263826 11.339776 10.606293 9.728489 29 C 9.460494 10.265305 10.226658 9.421867 8.585631 30 C 8.139295 9.001399 9.030874 8.243823 7.338656 31 C 11.752418 12.573310 12.587957 11.835315 11.010258 32 H 4.711157 4.820837 5.014462 4.970325 4.786047 33 H 4.038406 5.139172 6.064646 6.009253 5.066494 34 H 1.079177 2.124755 3.390980 3.866556 3.389522 35 H 3.386991 2.133458 1.085219 2.169682 3.370459 36 H 3.944014 4.856344 4.844044 3.893383 2.680829 37 H 7.262680 8.460919 9.134096 8.766121 7.656264 38 H 8.974939 10.076058 10.551445 10.043110 8.984646 39 H 11.033837 12.027836 12.334583 11.737057 10.767049 40 H 9.877231 10.584549 10.405988 9.537401 8.792145 41 H 7.477908 8.271907 8.188131 7.327522 6.460719 42 H 4.063678 5.011396 5.099750 4.184222 2.939003 43 H 4.395940 5.620845 6.103168 5.460370 4.164918 21 22 23 24 25 21 C 0.000000 22 C 1.380224 0.000000 23 C 3.784859 2.419598 0.000000 24 C 3.522022 2.220175 1.397834 0.000000 25 C 4.796044 3.598172 2.547544 1.468013 0.000000 26 C 6.010455 4.719319 3.011775 2.500729 1.397177 27 C 7.205014 5.973159 4.392906 3.766477 2.413975 28 C 7.397020 6.315747 5.203007 4.253063 2.785264 29 C 6.454874 5.534886 4.956618 3.746842 2.414286 30 C 5.092363 4.154117 3.784284 2.471716 1.397916 31 C 8.775001 7.728045 6.605790 5.681091 4.213311 32 H 6.493462 7.732351 9.825917 9.944621 11.274385 33 H 4.644007 5.315252 6.714408 7.299577 8.748992 34 H 3.870549 4.583506 6.219793 6.559822 7.924983 35 H 6.000156 7.053568 9.131124 8.871381 9.901082 36 H 1.080614 2.084951 4.448918 3.860593 4.914485 37 H 4.827791 3.478534 1.077197 2.227838 2.931296 38 H 6.191050 4.831544 2.704732 2.735679 2.158688 39 H 8.137431 6.859310 5.045372 4.639824 3.394118 40 H 6.934147 6.174693 5.898708 4.612130 3.394926 41 H 4.461766 3.764196 4.055199 2.659207 2.141463 42 H 2.690027 3.883655 6.084106 5.897174 7.090230 43 H 2.824672 3.557124 5.283658 5.475751 6.796963 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403578 1.397468 0.000000 29 C 2.784698 2.422924 1.397960 0.000000 30 C 2.411842 2.784216 2.403188 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447207 3.708839 32 H 12.433690 13.669876 13.855804 12.831348 11.510488 33 H 9.619230 10.968722 11.509190 10.799957 9.427913 34 H 8.924648 10.201686 10.580072 9.758903 8.417916 35 H 11.141200 12.162854 12.076316 10.947109 9.806515 36 H 6.237841 7.306332 7.293492 6.203936 4.908266 37 H 2.876027 4.206240 5.250978 5.289528 4.302836 38 H 1.080374 2.124517 3.376304 3.864984 3.397702 39 H 2.141388 1.079919 2.150739 3.400391 3.864117 40 H 3.864749 3.400257 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288167 9.436498 9.547654 8.533157 7.248783 43 H 7.799481 9.052490 9.415842 8.609826 7.284185 31 32 33 34 35 31 C 0.000000 32 H 15.207850 0.000000 33 H 12.928745 4.153571 0.000000 34 H 11.964442 4.994185 3.572015 0.000000 35 H 13.280739 5.614077 7.027037 4.251237 0.000000 36 H 8.608944 6.639818 5.408619 4.507404 5.821559 37 H 6.581284 10.686140 7.341667 6.964763 10.052640 38 H 4.567735 12.459260 9.360048 8.835236 11.415777 39 H 2.664615 14.568402 11.695823 11.010719 13.125059 40 H 2.667203 13.149493 11.415217 10.275690 11.068519 41 H 4.584696 10.739317 8.978265 7.870232 8.950981 42 H 10.869827 4.577115 3.827895 4.524825 6.133948 43 H 10.791410 5.146400 2.780911 4.434241 7.180115 36 37 38 39 40 36 H 0.000000 37 H 5.523244 0.000000 38 H 6.589911 2.204810 0.000000 39 H 8.304148 4.648187 2.447511 0.000000 40 H 6.526450 6.310844 4.945002 4.290606 0.000000 41 H 4.100049 4.783137 4.286677 4.943769 2.473745 42 H 2.673147 7.055153 8.454975 10.365299 8.872089 43 H 3.378787 6.106210 7.748756 9.869205 9.142081 41 42 43 41 H 0.000000 42 H 6.512693 0.000000 43 H 6.771083 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356265 0.0584768 0.0557151 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7689785252 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7337663030 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= 0.000050 -0.000033 0.000021 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3187. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2145 410. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3187. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1692 219. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000359 0.000000507 -0.000000690 2 9 -0.000001886 0.000001552 0.000000701 3 9 -0.000000212 -0.000000307 -0.000000367 4 8 -0.000000538 0.000001104 -0.000000314 5 1 -0.000001525 0.000000340 -0.000000320 6 7 -0.000001513 -0.000000141 -0.000001034 7 7 -0.000002182 0.000000143 -0.000000272 8 7 -0.000000171 -0.000000112 -0.000001237 9 7 0.000000439 -0.000000013 0.000000377 10 7 0.000003244 -0.000000516 0.000000756 11 6 -0.000001442 -0.000001126 -0.000000486 12 6 -0.000002875 -0.000000146 -0.000000975 13 6 -0.000000407 -0.000000298 -0.000000814 14 6 0.000000297 -0.000001807 -0.000000657 15 6 -0.000001231 0.000000846 0.000000310 16 6 -0.000001464 0.000000537 0.000000521 17 6 -0.000000763 0.000001135 0.000000712 18 6 -0.000000581 0.000001267 0.000000550 19 6 -0.000000662 0.000000842 0.000000272 20 6 0.000000372 0.000000769 0.000001003 21 6 -0.000000119 0.000000662 -0.000000238 22 6 -0.000000272 -0.000000948 -0.000000366 23 6 -0.000000164 -0.000000202 0.000000600 24 6 0.000000657 -0.000000505 -0.000000343 25 6 0.000001199 -0.000000294 0.000000189 26 6 0.000001045 -0.000000162 0.000000553 27 6 0.000001843 -0.000000538 -0.000000009 28 6 0.000002169 -0.000000265 0.000000597 29 6 0.000002260 -0.000000513 0.000000657 30 6 0.000001715 -0.000000113 0.000000558 31 6 0.000002949 -0.000000199 0.000001001 32 1 -0.000001756 -0.000000070 -0.000000744 33 1 -0.000001992 -0.000000490 -0.000001208 34 1 -0.000001651 0.000000795 -0.000000358 35 1 -0.000000833 0.000001614 0.000001180 36 1 0.000000696 -0.000000158 0.000000051 37 1 -0.000000072 -0.000000148 -0.000000268 38 1 0.000000787 -0.000000371 -0.000000051 39 1 0.000001735 -0.000000440 0.000000392 40 1 0.000002653 -0.000000181 0.000000868 41 1 0.000001701 -0.000000188 0.000000498 42 1 -0.000000254 -0.000000845 -0.000000622 43 1 -0.000000836 -0.000001020 -0.000000978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003244 RMS 0.000001019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001069 RMS 0.000000208 Search for a local minimum. Step number 22 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 DE= -1.06D-10 DEPred=-9.66D-11 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.35D-04 DXMaxT set to 1.61D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00105 0.00503 0.00612 0.00801 0.01145 Eigenvalues --- 0.01259 0.01365 0.01525 0.01641 0.01839 Eigenvalues --- 0.01859 0.01876 0.01917 0.02080 0.02118 Eigenvalues --- 0.02123 0.02182 0.02188 0.02221 0.02223 Eigenvalues --- 0.02225 0.02235 0.02253 0.02258 0.02289 Eigenvalues --- 0.02329 0.02365 0.02450 0.02464 0.02519 Eigenvalues --- 0.02573 0.02630 0.03714 0.04723 0.05320 Eigenvalues --- 0.05569 0.06394 0.06697 0.07120 0.07554 Eigenvalues --- 0.07937 0.08218 0.09292 0.12172 0.12782 Eigenvalues --- 0.15591 0.15890 0.15938 0.15974 0.16001 Eigenvalues --- 0.16005 0.16013 0.16017 0.16065 0.16148 Eigenvalues --- 0.16224 0.16929 0.20273 0.22029 0.22049 Eigenvalues --- 0.22986 0.23300 0.23461 0.23655 0.23733 Eigenvalues --- 0.23968 0.24234 0.24684 0.24963 0.25039 Eigenvalues --- 0.25050 0.25343 0.25735 0.25862 0.26387 Eigenvalues --- 0.27871 0.28812 0.33348 0.34013 0.34923 Eigenvalues --- 0.35273 0.35449 0.35479 0.35805 0.35865 Eigenvalues --- 0.35879 0.35931 0.35978 0.36067 0.36168 Eigenvalues --- 0.36335 0.36471 0.37090 0.38935 0.40764 Eigenvalues --- 0.41247 0.41487 0.42053 0.42256 0.42956 Eigenvalues --- 0.44292 0.45280 0.45429 0.46154 0.46581 Eigenvalues --- 0.46865 0.47247 0.47324 0.47844 0.49401 Eigenvalues --- 0.50245 0.52008 0.52320 0.52555 0.53849 Eigenvalues --- 0.54234 0.54858 0.55482 0.55823 0.57187 Eigenvalues --- 0.61222 0.68758 1.28864 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-4.30368228D-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= 1.04626566D-03 Quartic linear search produced a step of 0.21489. Iteration 1 RMS(Cart)= 0.00003158 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 -0.00000 -0.00000 -0.00000 3.34044 R2 3.18218 0.00000 -0.00000 0.00000 0.00000 3.18218 R3 2.54335 0.00000 0.00000 -0.00000 0.00000 2.54335 R4 2.59036 -0.00000 -0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66194 -0.00000 -0.00000 -0.00000 -0.00000 2.66194 R7 2.56512 -0.00000 -0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 -0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 -0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 0.00000 -0.00000 -0.00000 -0.00000 2.54102 R12 2.71852 -0.00000 0.00000 -0.00000 0.00000 2.71852 R13 2.52837 0.00000 -0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 -0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 -0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91887 -0.00000 -0.00000 -0.00000 -0.00000 2.91887 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94772 0.00000 -0.00000 0.00000 0.00000 2.94772 R22 2.77807 0.00000 -0.00000 0.00000 0.00000 2.77807 R23 2.63475 0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 -0.00000 -0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 0.00000 -0.00000 0.00000 0.00000 2.63334 R28 2.60505 -0.00000 -0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60824 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 0.00000 -0.00000 0.00000 -0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 -0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 0.00000 -0.00000 0.00000 -0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 -0.00000 -0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 -0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55300 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 -0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 -0.00000 -0.00000 -0.00000 1.78862 A4 1.78465 -0.00000 -0.00000 -0.00000 -0.00000 1.78464 A5 1.91558 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25483 -0.00000 -0.00000 -0.00000 -0.00000 2.25483 A8 1.95790 0.00000 -0.00000 0.00000 -0.00000 1.95790 A9 2.01096 0.00000 0.00000 -0.00000 0.00000 2.01096 A10 2.15061 -0.00000 -0.00000 0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 -0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 -0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 0.00000 -0.00000 0.00000 0.00000 1.87820 A17 1.91798 0.00000 -0.00000 -0.00000 -0.00000 1.91798 A18 1.92722 0.00000 0.00000 0.00000 0.00000 1.92722 A19 1.88700 -0.00000 -0.00000 -0.00000 -0.00000 1.88700 A20 1.92141 -0.00000 -0.00000 0.00000 0.00000 1.92141 A21 1.83229 -0.00000 0.00000 -0.00000 -0.00000 1.83229 A22 1.94784 0.00000 -0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91802 0.00000 0.00000 0.00000 0.00001 1.91802 A25 1.96103 0.00000 -0.00000 0.00000 0.00000 1.96104 A26 1.84799 -0.00000 -0.00000 -0.00001 -0.00001 1.84798 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 -0.00000 0.00000 0.00000 2.11925 A29 2.06762 -0.00000 -0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 -0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13762 0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07320 -0.00000 -0.00000 -0.00000 -0.00000 2.07320 A33 2.06412 -0.00000 -0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 -0.00000 -0.00000 0.00000 0.00000 2.07092 A37 2.06405 0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 -0.00000 -0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 0.00000 -0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 -0.00000 0.00000 -0.00000 0.00000 2.09875 A42 2.13700 -0.00000 -0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 0.00000 -0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 -0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 -0.00000 0.00000 0.00000 2.19269 A48 2.12181 0.00000 -0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 -0.00000 -0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 -0.00000 0.00000 0.00000 2.10117 A51 2.23188 0.00000 0.00000 -0.00000 0.00000 2.23188 A52 1.99631 0.00000 -0.00000 0.00000 -0.00000 1.99631 A53 2.09712 0.00000 -0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 0.00000 -0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 -0.00000 -0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 -0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 -0.00000 -0.00000 -0.00000 2.08910 A62 2.10068 0.00000 -0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 -0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 -0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 0.00000 -0.00000 0.00000 0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 -0.00000 -0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 -0.00000 -0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 0.00000 -0.00000 0.00000 -0.00000 2.10049 A73 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 0.00000 3.14131 D1 -0.00455 -0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 0.00000 3.08333 D3 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 0.00000 0.00000 -0.00000 -0.00000 3.13431 D5 -2.85226 -0.00000 0.00000 0.00001 0.00001 -2.85225 D6 -0.77527 0.00000 0.00000 0.00001 0.00002 -0.77525 D7 1.29591 -0.00000 0.00000 0.00000 0.00000 1.29592 D8 0.00368 0.00000 -0.00000 0.00001 0.00001 0.00369 D9 3.13784 0.00000 -0.00000 0.00001 0.00001 3.13784 D10 -0.01216 -0.00000 0.00000 -0.00002 -0.00002 -0.01219 D11 3.13211 0.00000 -0.00000 -0.00000 -0.00000 3.13210 D12 -0.01339 -0.00000 0.00000 -0.00002 -0.00002 -0.01341 D13 -3.03496 -0.00000 0.00000 -0.00002 -0.00002 -3.03497 D14 0.00601 0.00000 -0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 -0.00000 0.00001 0.00001 -3.12828 D16 0.01693 0.00000 -0.00000 0.00003 0.00002 0.01696 D17 -3.12719 0.00000 -0.00000 0.00001 0.00001 -3.12719 D18 3.02518 0.00000 -0.00000 0.00002 0.00002 3.02520 D19 -0.11895 -0.00000 0.00000 0.00000 0.00001 -0.11894 D20 1.75078 -0.00000 0.00000 -0.00000 -0.00000 1.75078 D21 -0.35688 -0.00000 -0.00000 -0.00001 -0.00001 -0.35689 D22 -2.44908 -0.00000 0.00000 -0.00001 -0.00001 -2.44909 D23 -1.24489 0.00000 -0.00000 0.00000 -0.00000 -1.24489 D24 2.93063 0.00000 -0.00000 -0.00000 -0.00000 2.93063 D25 0.83843 -0.00000 -0.00000 -0.00000 -0.00000 0.83842 D26 0.00795 -0.00000 -0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 0.00000 -0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13945 0.00000 -0.00000 0.00000 0.00000 -3.13945 D30 1.21203 -0.00000 0.00000 0.00000 0.00000 1.21203 D31 -0.88488 -0.00000 0.00000 -0.00000 0.00000 -0.88488 D32 -2.93766 0.00000 0.00000 0.00001 0.00001 -2.93765 D33 -2.99286 -0.00000 0.00000 0.00000 0.00000 -2.99286 D34 1.19342 -0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85937 0.00000 0.00000 0.00001 0.00001 -0.85936 D36 -0.88985 -0.00000 0.00000 0.00000 0.00000 -0.88985 D37 -2.98676 -0.00000 0.00000 0.00000 0.00000 -2.98676 D38 1.24364 0.00000 0.00000 0.00001 0.00001 1.24365 D39 -0.06801 -0.00000 0.00000 0.00001 0.00001 -0.06800 D40 -3.11857 -0.00000 0.00000 0.00000 0.00000 -3.11857 D41 1.95728 -0.00000 0.00000 0.00001 0.00001 1.95729 D42 -1.09328 -0.00000 0.00000 0.00000 0.00001 -1.09327 D43 -2.20407 -0.00000 0.00000 0.00001 0.00001 -2.20406 D44 1.02855 -0.00000 0.00000 0.00000 0.00001 1.02856 D45 0.09308 -0.00000 -0.00000 -0.00001 -0.00002 0.09306 D46 -3.03089 -0.00000 -0.00000 -0.00001 -0.00001 -3.03090 D47 -1.96707 -0.00000 -0.00001 -0.00002 -0.00002 -1.96709 D48 1.19215 0.00000 -0.00000 -0.00001 -0.00002 1.19213 D49 2.22220 -0.00000 -0.00001 -0.00002 -0.00002 2.22217 D50 -0.90177 -0.00000 -0.00000 -0.00002 -0.00002 -0.90179 D51 -3.08241 -0.00000 -0.00000 -0.00000 -0.00001 -3.08241 D52 -0.00914 -0.00000 -0.00000 -0.00001 -0.00001 -0.00914 D53 -0.02917 0.00000 -0.00000 0.00000 -0.00000 -0.02917 D54 3.04410 -0.00000 -0.00000 -0.00000 -0.00000 3.04410 D55 0.04819 0.00000 0.00000 0.00001 0.00001 0.04820 D56 3.13726 0.00000 0.00000 0.00001 0.00001 3.13727 D57 -3.00364 -0.00000 0.00000 0.00000 0.00000 -3.00364 D58 0.08543 -0.00000 0.00000 0.00000 0.00001 0.08543 D59 3.13767 0.00000 -0.00000 0.00000 -0.00000 3.13766 D60 -0.06179 -0.00000 -0.00000 -0.00000 -0.00001 -0.06180 D61 0.06183 0.00000 -0.00000 0.00000 0.00000 0.06183 D62 -3.13763 0.00000 -0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 0.00000 -3.10136 D64 0.09729 0.00000 0.00000 0.00001 0.00001 0.09730 D65 0.09891 0.00000 0.00000 0.00000 0.00001 0.09892 D66 -2.98562 0.00000 0.00000 0.00001 0.00001 -2.98561 D67 -0.04288 0.00000 -0.00000 -0.00000 -0.00000 -0.04288 D68 3.03879 -0.00000 -0.00000 -0.00001 -0.00001 3.03878 D69 3.03884 -0.00000 -0.00000 -0.00000 -0.00000 3.03884 D70 -0.04869 -0.00000 -0.00000 -0.00000 -0.00001 -0.04869 D71 0.09215 0.00000 0.00000 0.00001 0.00001 0.09216 D72 -3.10760 0.00000 0.00000 0.00001 0.00001 -3.10759 D73 -3.06681 0.00000 0.00000 0.00001 0.00001 -3.06680 D74 0.01663 0.00000 0.00000 0.00000 0.00001 0.01663 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 0.00000 0.00000 3.13529 D77 -3.12907 -0.00000 -0.00000 0.00000 0.00000 -3.12906 D78 0.00169 -0.00000 -0.00000 0.00000 0.00000 0.00169 D79 -3.07767 0.00000 -0.00001 0.00003 0.00002 -3.07764 D80 0.06460 0.00000 -0.00001 0.00003 0.00002 0.06463 D81 0.07534 0.00000 -0.00001 0.00003 0.00002 0.07536 D82 -3.06558 0.00000 -0.00001 0.00003 0.00002 -3.06555 D83 -3.13838 0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 -0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 -0.00000 0.00000 -0.00000 0.00254 D86 -3.13356 0.00000 -0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 -0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 -0.00000 -0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 0.00000 3.14064 D91 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14076 0.00000 -0.00000 0.00000 0.00000 -3.14075 D93 3.13532 0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 -0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 -0.00000 0.00000 0.00000 0.00048 D104 3.14067 0.00000 -0.00000 0.00000 -0.00000 3.14067 D105 -3.14029 0.00000 -0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 -0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-5.280290D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233953 5.336066 7.763118 2 9 0 -0.209324 7.358302 1.453980 3 9 0 3.029501 10.099852 4.840828 4 8 0 2.783059 5.893673 5.091153 5 1 0 1.837970 5.707588 5.035999 6 7 0 4.852000 6.240092 1.504212 7 7 0 4.808787 8.241218 2.550088 8 7 0 4.710818 7.232891 3.444480 9 7 0 1.916270 7.709221 8.767774 10 7 0 -0.156642 9.187793 15.911263 11 6 0 4.895079 7.593309 1.406806 12 6 0 4.725894 6.052008 2.801534 13 6 0 4.463317 7.507976 4.834651 14 6 0 2.973879 7.286578 5.178658 15 6 0 2.074364 8.054493 4.161618 16 6 0 1.282084 7.344803 3.260197 17 6 0 0.549398 8.050829 2.323548 18 6 0 0.525452 9.443988 2.303840 19 6 0 1.347058 10.131605 3.171311 20 6 0 2.119863 9.440144 4.055764 21 6 0 2.621907 7.813811 6.505046 22 6 0 2.249807 7.098286 7.625129 23 6 0 1.780210 5.496556 9.376813 24 6 0 1.658567 6.838348 9.749287 25 6 0 1.271834 7.320937 11.080680 26 6 0 1.069482 6.441027 12.146944 27 6 0 0.701915 6.917125 13.391396 28 6 0 0.532298 8.290721 13.584737 29 6 0 0.734562 9.179558 12.524855 30 6 0 1.101570 8.693331 11.284922 31 6 0 0.152126 8.786233 14.868972 32 1 0 4.999219 8.114533 0.469896 33 1 0 4.645879 5.110868 3.316877 34 1 0 1.267089 6.266265 3.226225 35 1 0 -0.180009 9.936478 1.642419 36 1 0 2.637868 8.887366 6.627321 37 1 0 1.614080 4.623521 9.985551 38 1 0 1.202034 5.376802 12.016309 39 1 0 0.547177 6.233937 14.213306 40 1 0 0.602693 10.240420 12.678927 41 1 0 1.259773 9.370005 10.458557 42 1 0 4.745199 8.537391 5.020354 43 1 0 5.056941 6.840057 5.455655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061463 0.000000 3 F 5.645027 5.429256 0.000000 4 O 2.784212 4.932395 4.220822 0.000000 5 H 2.780648 4.443774 4.555197 0.964812 0.000000 6 N 6.844365 5.183620 5.417772 4.155318 4.673485 7 N 6.499643 5.211759 3.444977 4.008934 4.628692 8 N 5.327611 5.309012 3.605008 2.867280 3.621151 9 N 2.596560 7.624491 4.730254 4.191071 4.235423 10 N 9.324324 14.572675 11.555860 11.686225 11.591448 11 C 7.251168 5.110028 4.642806 4.574254 5.106163 12 C 5.598183 5.280027 4.839577 3.006998 3.667638 13 C 4.273544 5.769308 2.962041 2.344149 3.189731 14 C 3.321358 4.900118 2.834031 1.408636 1.950346 15 C 4.515098 3.609878 2.357351 2.456710 2.515628 16 C 5.021691 2.342413 3.625211 2.776887 2.478499 17 C 6.308453 1.345884 4.084862 4.159591 3.809014 18 C 7.042564 2.369018 3.624462 5.046844 4.811245 19 C 6.698393 3.614244 2.370424 4.869082 4.825970 20 C 5.531813 4.065521 1.370759 3.753574 3.869406 21 C 2.805793 5.808324 2.856876 2.389977 2.684926 22 C 1.767685 6.648159 4.167692 2.855955 2.967700 23 C 1.683939 8.378282 6.582265 4.419308 4.346324 24 C 2.555932 8.518890 6.050606 4.884169 4.850349 25 C 3.983919 9.740050 7.053192 6.339978 6.281845 26 C 4.668497 10.808154 8.402857 7.281492 7.189856 27 C 6.043542 11.980271 9.415923 8.618158 8.518583 28 C 6.746619 12.189121 9.271727 9.107839 9.025424 29 C 6.300377 11.259315 8.072048 8.381725 8.327968 30 C 4.995660 10.007405 6.871795 7.002018 6.964623 31 C 8.168894 13.495616 10.515158 10.530644 10.440665 32 H 8.279955 5.354366 5.189059 5.585660 6.052783 33 H 5.063315 5.665186 5.461233 2.689041 3.346014 34 H 4.731120 2.552095 4.517680 2.432067 1.978209 35 H 8.028323 2.585220 4.534034 6.084226 5.785511 36 H 3.750322 6.099836 2.194324 3.367951 3.644603 37 H 2.414782 9.142841 7.646031 5.189887 5.071823 38 H 4.376774 10.838868 8.782617 7.122119 7.017019 39 H 6.727281 12.831090 10.437939 9.398331 9.282572 40 H 7.132943 11.617461 8.206396 9.012353 8.971444 41 H 4.948443 9.342783 5.934938 6.573759 6.568999 42 H 4.906893 6.217441 2.327474 3.293061 4.057094 43 H 3.944064 6.634420 3.887775 2.489788 3.438077 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970959 6.878175 6.031073 0.000000 10 N 15.535075 14.285394 13.525328 7.583705 0.000000 11 C 1.357402 1.316938 2.077491 7.941699 15.441552 12 C 1.316937 2.205161 1.344652 6.799732 14.336572 13 C 3.584750 2.424092 1.438577 4.690139 12.118463 14 C 4.257233 3.344788 2.455038 3.765490 11.340352 15 C 4.250779 3.179459 2.853104 4.621783 12.013156 16 C 4.128943 3.707485 3.435506 5.555933 12.865303 17 C 4.739458 4.269655 4.386676 6.596444 13.653468 18 C 5.442736 4.455811 4.869014 6.835659 13.626916 19 C 5.496154 3.992874 4.448825 6.124732 12.863059 20 C 4.920907 3.306780 3.458133 5.024001 12.074726 21 C 5.697214 4.539473 3.750744 2.372509 9.903791 22 C 6.706231 5.797474 4.853094 1.337956 8.877897 23 C 8.483312 7.956734 6.840752 2.298984 7.750850 24 C 8.862121 7.982505 7.015874 1.337235 6.839944 25 C 10.280786 9.280515 8.375316 2.432201 5.372171 26 C 11.296706 10.455751 9.466744 3.707311 4.818527 27 C 12.608994 11.668486 10.729033 4.845612 3.498969 28 C 12.992459 11.834453 11.018341 5.045459 2.586910 29 C 12.126349 10.815534 10.102145 4.204044 3.501724 30 C 10.758550 9.499747 8.753976 2.822808 4.819816 31 C 14.394043 13.180912 12.398128 6.441799 1.158861 32 H 2.145929 2.092728 3.115865 8.861356 16.314736 33 H 2.145551 3.227010 2.126848 6.626800 14.082049 34 H 3.977135 4.111110 3.583472 5.763013 13.094752 35 H 6.245277 5.346574 5.871711 7.754079 14.288492 36 H 6.177110 4.664143 4.143053 2.547600 9.700058 37 H 9.221201 8.864536 7.693127 3.331042 7.686488 38 H 11.161170 10.527245 9.446316 4.062424 5.616076 39 H 13.418369 12.578599 11.588849 5.805575 3.479034 40 H 12.606882 11.148157 10.544995 4.840410 3.483190 41 H 10.143015 8.741484 8.103965 2.459256 5.636616 42 H 4.201458 2.488770 2.046041 4.767794 11.960893 43 H 4.001982 3.235298 2.078207 4.646439 11.916924 11 12 13 14 15 11 C 0.000000 12 C 2.085545 0.000000 13 C 3.455983 2.514429 0.000000 14 C 4.244050 3.200694 1.544598 0.000000 15 C 3.969649 3.590318 2.541407 1.559869 0.000000 16 C 4.068236 3.706956 3.553277 2.558526 1.394249 17 C 4.464827 4.654769 4.681782 3.822805 2.388313 18 C 4.829423 5.421895 5.065563 4.348999 2.789474 19 C 4.705834 5.310026 4.400136 3.843198 2.413313 20 C 4.257887 4.454656 3.135557 2.574506 1.390433 21 C 5.586411 4.609416 2.504904 1.470089 2.418550 22 C 6.775695 5.522026 3.585281 2.558310 3.597363 23 C 8.810209 7.226331 5.645892 4.717364 5.816169 24 C 8.980087 7.635319 5.698128 4.777196 5.733580 25 C 10.333728 9.060076 7.016654 6.142638 7.003969 26 C 11.459210 10.042776 8.131797 7.273148 8.208439 27 C 12.714961 11.361602 9.365635 8.529207 9.400320 28 C 12.954622 11.784547 9.624427 8.810890 9.551384 29 C 11.976523 10.966097 8.708446 7.909774 8.544271 30 C 10.638512 9.595842 7.369695 6.539950 7.217749 31 C 14.323009 13.191603 10.995813 10.203599 10.903113 32 H 1.077182 3.124940 4.439165 5.192298 4.710329 33 H 3.142130 1.075976 2.843079 3.315951 3.998900 34 H 4.270087 3.491362 3.787448 2.786785 2.173572 35 H 5.594861 6.364004 6.135833 5.428994 3.869165 36 H 5.832955 5.199592 2.906655 2.184960 2.662876 37 H 9.652951 7.958270 6.555151 5.661020 6.775074 38 H 11.450460 9.888659 8.170317 7.317113 8.344289 39 H 13.592593 12.154148 10.242973 9.413915 10.328753 40 H 12.348784 11.493757 9.159876 8.402483 8.915640 41 H 9.914953 9.036211 6.734847 5.929263 6.484255 42 H 3.737845 3.331766 1.083346 2.174205 2.846748 43 H 4.121500 2.788363 1.088187 2.148315 3.470612 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393504 0.000000 19 C 2.788976 2.384238 1.378535 0.000000 20 C 2.392751 2.719766 2.368839 1.362939 0.000000 21 C 3.541771 4.672943 4.970184 4.255725 2.982615 22 C 4.477711 5.648494 6.065627 5.463742 4.271013 23 C 6.409145 7.601825 8.196559 7.757548 6.631803 24 C 6.519703 7.605390 7.969190 7.362904 6.276810 25 C 7.820527 8.817143 9.060759 8.394262 7.386450 26 C 8.935115 9.968001 10.305359 9.708728 8.692824 27 C 10.156805 11.126805 11.373217 10.733090 9.773956 28 C 10.394858 11.263757 11.339696 10.606231 9.728456 29 C 9.460444 10.265232 10.226573 9.421801 8.585597 30 C 8.139246 9.001329 9.030793 8.243760 7.338622 31 C 11.752370 12.573238 12.587873 11.835251 11.010225 32 H 4.711195 4.820891 5.014519 4.970362 4.786062 33 H 4.038415 5.139185 6.064659 6.009260 5.066492 34 H 1.079177 2.124753 3.390979 3.866557 3.389524 35 H 3.386990 2.133458 1.085219 2.169682 3.370459 36 H 3.944006 4.856333 4.844029 3.893370 2.680821 37 H 7.262643 8.460868 9.134041 8.766080 7.656243 38 H 8.974906 10.076010 10.551389 10.043066 8.984622 39 H 11.033799 12.027778 12.334515 11.737005 10.767022 40 H 9.877178 10.584470 10.405897 9.537331 8.792109 41 H 7.477856 8.271833 8.188046 7.327456 6.460684 42 H 4.063691 5.011412 5.099768 4.184237 2.939011 43 H 4.395947 5.620854 6.103178 5.460380 4.164922 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784860 2.419598 0.000000 24 C 3.522023 2.220176 1.397834 0.000000 25 C 4.796045 3.598172 2.547543 1.468013 0.000000 26 C 6.010455 4.719318 3.011774 2.500728 1.397177 27 C 7.205014 5.973159 4.392905 3.766477 2.413975 28 C 7.397022 6.315748 5.203006 4.253063 2.785264 29 C 6.454877 5.534888 4.956617 3.746843 2.414286 30 C 5.092366 4.154119 3.784283 2.471716 1.397916 31 C 8.775003 7.728046 6.605789 5.681091 4.213311 32 H 6.493465 7.732359 9.825934 9.944632 11.274393 33 H 4.644005 5.315263 6.714435 7.299597 8.749013 34 H 3.870542 4.583487 6.219765 6.559792 7.924950 35 H 6.000133 7.053522 9.131058 8.871307 9.900994 36 H 1.080614 2.084951 4.448918 3.860593 4.914485 37 H 4.827792 3.478534 1.077197 2.227837 2.931295 38 H 6.191048 4.831542 2.704731 2.735677 2.158687 39 H 8.137430 6.859309 5.045371 4.639824 3.394118 40 H 6.934151 6.174695 5.898707 4.612131 3.394926 41 H 4.461771 3.764199 4.055198 2.659208 2.141463 42 H 2.690028 3.883665 6.084124 5.897190 7.090246 43 H 2.824679 3.557148 5.283696 5.475785 6.796999 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784698 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403188 1.381502 0.000000 31 C 3.708230 2.445212 1.428049 2.447206 3.708839 32 H 12.433700 13.669885 13.855810 12.831353 11.510494 33 H 9.619252 10.968744 11.509212 10.799977 9.427932 34 H 8.924618 10.201654 10.580034 9.758862 8.417876 35 H 11.141115 12.162761 12.076211 10.946999 9.806413 36 H 6.237839 7.306331 7.293493 6.203939 4.908269 37 H 2.876027 4.206238 5.250976 5.289526 4.302834 38 H 1.080374 2.124518 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400391 3.864117 40 H 3.864749 3.400257 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288179 9.436511 9.547672 8.533178 7.248804 43 H 7.799513 9.052523 9.415880 8.609868 7.284226 31 32 33 34 35 31 C 0.000000 32 H 15.207856 0.000000 33 H 12.928768 4.153571 0.000000 34 H 11.964403 4.994221 3.572028 0.000000 35 H 13.280629 5.614152 7.027056 4.251235 0.000000 36 H 8.608946 6.639815 5.408613 4.507402 5.821540 37 H 6.581282 10.686160 7.341698 6.964733 10.052568 38 H 4.567735 12.459271 9.360070 8.835211 11.415704 39 H 2.664615 14.568412 11.695846 11.010689 13.124969 40 H 2.667203 13.149497 11.415237 10.275646 11.068401 41 H 4.584696 10.739321 8.978283 7.870190 8.950875 42 H 10.869844 4.577118 3.827893 4.524839 6.133968 43 H 10.791448 5.146398 2.780906 4.434251 7.180128 36 37 38 39 40 36 H 0.000000 37 H 5.523244 0.000000 38 H 6.589907 2.204811 0.000000 39 H 8.304146 4.648186 2.447512 0.000000 40 H 6.526455 6.310842 4.945002 4.290606 0.000000 41 H 4.100055 4.783135 4.286676 4.943769 2.473745 42 H 2.673138 7.055173 8.454983 10.365310 8.872113 43 H 3.378786 6.106250 7.748782 9.869236 9.142125 41 42 43 41 H 0.000000 42 H 6.512718 0.000000 43 H 6.771127 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356239 0.0584770 0.0557152 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7691038954 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7338917055 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= -0.000006 0.000002 0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3015. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3312 2650. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2776. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1218 919. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 A.U. after 6 cycles NFock= 6 Conv=0.17D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000605 0.000000095 -0.000001066 2 9 -0.000001806 0.000001623 0.000000782 3 9 0.000000099 -0.000000148 -0.000000095 4 8 -0.000001058 0.000000778 0.000000040 5 1 -0.000001289 0.000000291 -0.000000149 6 7 -0.000004157 -0.000000174 -0.000000915 7 7 -0.000000492 0.000000182 -0.000000425 8 7 -0.000002315 0.000000048 -0.000001038 9 7 0.000000329 -0.000000051 0.000000369 10 7 0.000003200 -0.000000449 0.000000854 11 6 -0.000000871 -0.000000927 -0.000000403 12 6 0.000000535 -0.000000697 -0.000001335 13 6 -0.000000925 -0.000000231 -0.000001144 14 6 -0.000000174 -0.000001304 -0.000000333 15 6 -0.000001221 0.000001184 0.000000093 16 6 -0.000001279 0.000000521 0.000000577 17 6 -0.000001034 0.000001066 0.000000547 18 6 -0.000000681 0.000001369 0.000000711 19 6 -0.000000385 0.000000690 0.000000449 20 6 -0.000000059 0.000000351 0.000000526 21 6 -0.000000142 0.000000240 0.000000182 22 6 0.000000070 -0.000000532 -0.000000317 23 6 0.000000060 -0.000000179 0.000000551 24 6 0.000000702 -0.000000220 -0.000000600 25 6 0.000001117 -0.000000354 0.000000297 26 6 0.000001117 -0.000000196 0.000000458 27 6 0.000001775 -0.000000597 0.000000093 28 6 0.000002111 -0.000000142 0.000000761 29 6 0.000002326 -0.000000457 0.000000540 30 6 0.000001675 -0.000000049 0.000000583 31 6 0.000003046 -0.000000364 0.000000801 32 1 -0.000001880 -0.000000068 -0.000000675 33 1 -0.000001843 -0.000000398 -0.000001218 34 1 -0.000001566 0.000000844 -0.000000227 35 1 -0.000000729 0.000001567 0.000001082 36 1 0.000000559 -0.000000211 -0.000000050 37 1 -0.000000080 -0.000000222 -0.000000243 38 1 0.000000774 -0.000000378 -0.000000021 39 1 0.000001726 -0.000000415 0.000000339 40 1 0.000002669 -0.000000209 0.000000859 41 1 0.000001726 -0.000000212 0.000000500 42 1 -0.000000236 -0.000000741 -0.000000662 43 1 -0.000000791 -0.000000923 -0.000001078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004157 RMS 0.000001028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000999 RMS 0.000000206 Search for a local minimum. Step number 23 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 23 DE= -6.14D-11 DEPred=-5.28D-11 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.01D-04 DXMaxT set to 1.61D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00102 0.00470 0.00622 0.00701 0.01150 Eigenvalues --- 0.01224 0.01370 0.01528 0.01633 0.01839 Eigenvalues --- 0.01861 0.01887 0.01927 0.02080 0.02118 Eigenvalues --- 0.02123 0.02182 0.02188 0.02223 0.02225 Eigenvalues --- 0.02230 0.02245 0.02253 0.02258 0.02294 Eigenvalues --- 0.02314 0.02359 0.02458 0.02493 0.02526 Eigenvalues --- 0.02593 0.02854 0.03700 0.04690 0.05327 Eigenvalues --- 0.05565 0.06396 0.06682 0.07177 0.07622 Eigenvalues --- 0.07912 0.08219 0.09292 0.12156 0.12787 Eigenvalues --- 0.15511 0.15907 0.15936 0.15974 0.16001 Eigenvalues --- 0.16005 0.16014 0.16021 0.16052 0.16138 Eigenvalues --- 0.16245 0.16919 0.19989 0.21980 0.22048 Eigenvalues --- 0.22986 0.23197 0.23482 0.23647 0.23724 Eigenvalues --- 0.23982 0.24203 0.24703 0.24962 0.25045 Eigenvalues --- 0.25071 0.25366 0.25677 0.25861 0.26397 Eigenvalues --- 0.27886 0.28851 0.33423 0.33919 0.34919 Eigenvalues --- 0.35190 0.35450 0.35489 0.35805 0.35859 Eigenvalues --- 0.35877 0.35919 0.35961 0.36069 0.36177 Eigenvalues --- 0.36336 0.36459 0.37114 0.39349 0.40775 Eigenvalues --- 0.41059 0.41492 0.42074 0.42260 0.42957 Eigenvalues --- 0.44140 0.45185 0.45495 0.46158 0.46566 Eigenvalues --- 0.46866 0.47242 0.47338 0.47808 0.49434 Eigenvalues --- 0.50267 0.52154 0.52330 0.52549 0.53803 Eigenvalues --- 0.54249 0.55101 0.55464 0.55857 0.57199 Eigenvalues --- 0.61171 0.68762 1.28832 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-6.39235611D-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= 1.02328137D-03 Quartic linear search produced a step of -0.18555. Iteration 1 RMS(Cart)= 0.00003877 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18218 0.00000 -0.00000 0.00000 0.00000 3.18218 R3 2.54335 -0.00000 -0.00000 0.00000 0.00000 2.54335 R4 2.59036 -0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 -0.00000 0.00000 -0.00000 1.82323 R6 2.66194 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 -0.00000 -0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 -0.00000 0.00000 0.00000 2.48865 R11 2.54102 0.00000 0.00000 -0.00000 -0.00000 2.54102 R12 2.71852 -0.00000 -0.00000 0.00000 0.00000 2.71852 R13 2.52837 0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 -0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 -0.00000 -0.00000 0.00000 0.00000 2.03558 R17 2.03330 -0.00000 -0.00000 0.00000 0.00000 2.03330 R18 2.91887 0.00000 0.00000 -0.00000 -0.00000 2.91887 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 -0.00000 -0.00000 0.00000 0.00000 2.05638 R21 2.94772 0.00000 -0.00000 0.00000 -0.00000 2.94772 R22 2.77807 -0.00000 -0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 -0.00000 0.00000 0.00000 2.63475 R24 2.62754 -0.00000 -0.00000 0.00000 0.00000 2.62754 R25 2.61344 -0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 -0.00000 -0.00000 0.00000 0.00000 2.03935 R27 2.63334 0.00000 -0.00000 0.00000 0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 -0.00000 0.00000 0.00000 2.05077 R30 2.57558 0.00000 -0.00000 0.00000 0.00000 2.57558 R31 2.60825 -0.00000 -0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 -0.00000 0.00000 0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 -0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 0.00000 -0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R40 2.64083 0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 0.00000 -0.00000 0.00000 0.00000 2.04075 R42 2.64176 -0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 -0.00000 -0.00000 0.00000 0.00000 2.69862 R44 2.61066 -0.00000 -0.00000 0.00000 0.00000 2.61066 R45 2.04104 0.00000 -0.00000 0.00000 0.00000 2.04104 R46 2.04038 -0.00000 -0.00000 0.00000 0.00000 2.04038 A1 1.55301 -0.00000 -0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 -0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 -0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 -0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 -0.00000 0.00000 0.00000 2.10523 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95790 -0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 0.00000 -0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 0.00000 -0.00000 0.00000 0.00000 2.13923 A15 1.93234 0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 -0.00000 -0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92722 -0.00000 -0.00000 0.00000 0.00000 1.92722 A19 1.88700 -0.00000 0.00000 -0.00000 -0.00000 1.88700 A20 1.92141 0.00000 -0.00000 -0.00000 -0.00000 1.92141 A21 1.83229 -0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94785 A23 1.95870 -0.00000 -0.00000 0.00000 0.00000 1.95870 A24 1.91802 0.00000 -0.00000 0.00001 0.00001 1.91803 A25 1.96104 0.00000 -0.00000 0.00000 0.00000 1.96104 A26 1.84798 -0.00000 0.00000 -0.00001 -0.00001 1.84797 A27 2.09283 -0.00000 -0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 -0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 -0.00000 -0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 0.00000 -0.00000 0.00000 0.00000 2.13763 A32 2.07320 -0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 -0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 0.00000 -0.00000 0.00000 0.00000 2.12830 A36 2.07092 -0.00000 -0.00000 0.00000 0.00000 2.07092 A37 2.06405 0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04623 A41 2.09875 -0.00000 -0.00000 0.00000 0.00000 2.09875 A42 2.13700 -0.00000 -0.00000 0.00000 0.00000 2.13700 A43 2.22789 -0.00000 -0.00000 0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 -0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 -0.00000 0.00000 0.00000 2.10117 A51 2.23188 0.00000 -0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 -0.00000 -0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 -0.00000 -0.00000 0.00000 0.00000 2.07982 A57 2.08190 -0.00000 -0.00000 0.00000 0.00000 2.08190 A58 2.10446 0.00000 -0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 -0.00000 -0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 0.00000 -0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 -0.00000 -0.00000 0.00000 0.00000 2.09728 A65 2.09184 0.00000 -0.00000 0.00000 0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 0.00000 -0.00000 0.00000 0.00000 2.08878 A68 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 -0.00000 0.00000 0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 -0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 -0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 -0.00000 0.00000 0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13431 0.00000 0.00000 -0.00000 -0.00000 3.13431 D5 -2.85225 -0.00000 -0.00000 0.00001 0.00001 -2.85224 D6 -0.77525 0.00000 -0.00000 0.00002 0.00002 -0.77523 D7 1.29592 -0.00000 -0.00000 0.00001 0.00000 1.29592 D8 0.00369 -0.00000 -0.00000 -0.00001 -0.00001 0.00368 D9 3.13784 -0.00000 -0.00000 -0.00001 -0.00001 3.13783 D10 -0.01219 0.00000 0.00000 0.00002 0.00003 -0.01216 D11 3.13210 0.00000 0.00000 -0.00000 -0.00000 3.13210 D12 -0.01341 0.00000 0.00000 0.00002 0.00002 -0.01339 D13 -3.03497 0.00000 0.00000 0.00000 0.00001 -3.03497 D14 0.00601 0.00000 -0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 -0.00000 -0.00001 -0.00001 -3.12829 D16 0.01696 -0.00000 -0.00000 -0.00003 -0.00003 0.01693 D17 -3.12719 -0.00000 -0.00000 -0.00000 -0.00001 -3.12719 D18 3.02520 -0.00000 -0.00000 -0.00001 -0.00001 3.02519 D19 -0.11894 0.00000 -0.00000 0.00001 0.00001 -0.11893 D20 1.75078 0.00000 0.00000 0.00000 0.00001 1.75078 D21 -0.35689 0.00000 0.00000 0.00000 0.00000 -0.35688 D22 -2.44909 0.00000 0.00000 0.00000 0.00000 -2.44909 D23 -1.24489 -0.00000 0.00000 -0.00001 -0.00001 -1.24491 D24 2.93063 -0.00000 0.00000 -0.00002 -0.00002 2.93061 D25 0.83842 -0.00000 0.00000 -0.00002 -0.00001 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 -0.00000 -0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 -0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13945 0.00000 -0.00000 0.00000 0.00000 -3.13944 D30 1.21203 0.00000 -0.00000 0.00001 0.00001 1.21204 D31 -0.88488 -0.00000 -0.00000 0.00000 0.00000 -0.88487 D32 -2.93765 -0.00000 -0.00000 0.00002 0.00001 -2.93764 D33 -2.99286 0.00000 -0.00000 0.00001 0.00001 -2.99285 D34 1.19342 -0.00000 -0.00000 0.00001 0.00001 1.19342 D35 -0.85936 0.00000 -0.00000 0.00002 0.00001 -0.85934 D36 -0.88985 0.00000 -0.00000 0.00001 0.00001 -0.88984 D37 -2.98676 -0.00000 -0.00000 0.00001 0.00001 -2.98675 D38 1.24365 0.00000 -0.00000 0.00002 0.00002 1.24367 D39 -0.06800 -0.00000 -0.00000 0.00001 0.00001 -0.06799 D40 -3.11857 -0.00000 -0.00000 0.00001 0.00001 -3.11856 D41 1.95729 -0.00000 -0.00000 0.00002 0.00002 1.95731 D42 -1.09327 -0.00000 -0.00000 0.00001 0.00001 -1.09326 D43 -2.20406 0.00000 -0.00000 0.00002 0.00002 -2.20404 D44 1.02856 0.00000 -0.00000 0.00001 0.00001 1.02857 D45 0.09306 -0.00000 0.00000 -0.00003 -0.00003 0.09303 D46 -3.03090 -0.00000 0.00000 -0.00002 -0.00002 -3.03093 D47 -1.96709 -0.00000 0.00000 -0.00004 -0.00003 -1.96713 D48 1.19213 -0.00000 0.00000 -0.00003 -0.00003 1.19210 D49 2.22217 -0.00000 0.00000 -0.00004 -0.00003 2.22214 D50 -0.90179 -0.00000 0.00000 -0.00003 -0.00003 -0.90181 D51 -3.08241 0.00000 0.00000 -0.00001 -0.00001 -3.08242 D52 -0.00914 -0.00000 0.00000 -0.00001 -0.00001 -0.00915 D53 -0.02917 0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04410 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04820 0.00000 -0.00000 0.00001 0.00001 0.04822 D56 3.13727 -0.00000 -0.00000 0.00001 0.00001 3.13729 D57 -3.00364 0.00000 -0.00000 0.00001 0.00001 -3.00363 D58 0.08543 -0.00000 -0.00000 0.00001 0.00001 0.08544 D59 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06180 0.00000 0.00000 -0.00001 -0.00001 -0.06181 D61 0.06183 0.00000 -0.00000 -0.00000 -0.00000 0.06183 D62 -3.13763 0.00000 0.00000 -0.00000 -0.00000 -3.13764 D63 -3.10136 -0.00000 -0.00000 0.00001 0.00000 -3.10135 D64 0.09730 -0.00000 -0.00000 0.00001 0.00001 0.09731 D65 0.09892 -0.00000 -0.00000 0.00001 0.00001 0.09893 D66 -2.98561 0.00000 -0.00000 0.00001 0.00001 -2.98560 D67 -0.04288 0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03878 -0.00000 0.00000 -0.00001 -0.00001 3.03877 D69 3.03884 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04869 0.00000 0.00000 -0.00001 -0.00000 -0.04870 D71 0.09216 -0.00000 -0.00000 0.00001 0.00001 0.09217 D72 -3.10759 0.00000 -0.00000 0.00001 0.00001 -3.10758 D73 -3.06680 -0.00000 -0.00000 0.00000 -0.00000 -3.06680 D74 0.01663 0.00000 -0.00000 0.00000 0.00000 0.01664 D75 0.00453 -0.00000 -0.00000 -0.00000 -0.00000 0.00453 D76 3.13529 -0.00000 -0.00000 -0.00000 -0.00000 3.13528 D77 -3.12906 -0.00000 -0.00000 0.00000 0.00000 -3.12906 D78 0.00169 0.00000 -0.00000 0.00000 0.00000 0.00169 D79 -3.07764 -0.00000 -0.00000 0.00005 0.00005 -3.07760 D80 0.06463 -0.00000 -0.00000 0.00005 0.00005 0.06467 D81 0.07536 -0.00000 -0.00000 0.00005 0.00005 0.07541 D82 -3.06555 -0.00000 -0.00000 0.00005 0.00005 -3.06550 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 -0.00000 0.00000 0.00000 0.00872 D85 0.00254 0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 -0.00000 -0.00000 0.00000 0.00000 -3.13355 D87 3.13859 0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 -0.00000 -0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 -0.00000 -0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14075 -0.00000 -0.00000 0.00000 0.00000 -3.14075 D93 3.13532 -0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 0.00000 0.00000 -0.00000 -0.00000 -0.00456 D95 -0.00101 0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13887 D98 -0.00209 0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 -0.00000 -0.00000 0.00000 0.00000 0.00048 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14029 -0.00000 -0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 0.00000 -0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-7.125141D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233929 5.336062 7.763107 2 9 0 -0.209384 7.358313 1.454061 3 9 0 3.029562 10.099833 4.840814 4 8 0 2.783089 5.893660 5.091158 5 1 0 1.838000 5.707578 5.036006 6 7 0 4.851983 6.240105 1.504181 7 7 0 4.808803 8.241222 2.550076 8 7 0 4.710834 7.232887 3.444459 9 7 0 1.916293 7.709221 8.767769 10 7 0 -0.156668 9.187805 15.911243 11 6 0 4.895072 7.593322 1.406787 12 6 0 4.725914 6.052010 2.801506 13 6 0 4.463349 7.507960 4.834637 14 6 0 2.973915 7.286565 5.178660 15 6 0 2.074384 8.054484 4.161637 16 6 0 1.282072 7.344801 3.260238 17 6 0 0.549366 8.050834 2.323610 18 6 0 0.525426 9.443993 2.303907 19 6 0 1.347065 10.131603 3.171353 20 6 0 2.119893 9.440135 4.055780 21 6 0 2.621953 7.813801 6.505048 22 6 0 2.249827 7.098281 7.625126 23 6 0 1.780177 5.496557 9.376798 24 6 0 1.658561 6.838350 9.749277 25 6 0 1.271824 7.320941 11.080667 26 6 0 1.069496 6.441035 12.146938 27 6 0 0.701924 6.917135 13.391389 28 6 0 0.532280 8.290729 13.584720 29 6 0 0.734520 9.179562 12.524831 30 6 0 1.101533 8.693333 11.284899 31 6 0 0.152103 8.786243 14.868953 32 1 0 4.999197 8.114554 0.469879 33 1 0 4.645904 5.110865 3.316841 34 1 0 1.267065 6.266263 3.226263 35 1 0 -0.180057 9.936489 1.642513 36 1 0 2.637938 8.887356 6.627326 37 1 0 1.614017 4.623523 9.985532 38 1 0 1.202073 5.376813 12.016312 39 1 0 0.547205 6.233951 14.213305 40 1 0 0.602630 10.240422 12.678895 41 1 0 1.259718 9.370005 10.458529 42 1 0 4.745238 8.537372 5.020346 43 1 0 5.056978 6.840032 5.455626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061397 0.000000 3 F 5.645028 5.429254 0.000000 4 O 2.784206 4.932401 4.220818 0.000000 5 H 2.780623 4.443764 4.555197 0.964812 0.000000 6 N 6.844388 5.183661 5.417733 4.155328 4.673485 7 N 6.499663 5.211812 3.444940 4.008947 4.628700 8 N 5.327637 5.309045 3.604976 2.867288 3.621155 9 N 2.596559 7.624432 4.730261 4.191070 4.235417 10 N 9.324323 14.572574 11.555875 11.686223 11.591439 11 C 7.251186 5.110082 4.642764 4.574265 5.106167 12 C 5.598219 5.280076 4.839551 3.007016 3.667652 13 C 4.273569 5.769326 2.962024 2.344150 3.189730 14 C 3.321356 4.900120 2.834028 1.408635 1.950346 15 C 4.515070 3.609878 2.357350 2.456711 2.515624 16 C 5.021642 2.342413 3.625210 2.776892 2.478489 17 C 6.308396 1.345884 4.084860 4.159596 3.809004 18 C 7.042509 2.369018 3.624461 5.046847 4.811238 19 C 6.698354 3.614244 2.370424 4.869084 4.825966 20 C 5.531789 4.065520 1.370758 3.753574 3.869404 21 C 2.805791 5.808304 2.856879 2.389977 2.684928 22 C 1.767684 6.648111 4.167696 2.855954 2.967692 23 C 1.683939 8.378201 6.582270 4.419303 4.346303 24 C 2.555932 8.518813 6.050614 4.884166 4.850337 25 C 3.983918 9.739965 7.053202 6.339975 6.281833 26 C 4.668496 10.808078 8.402864 7.281488 7.189848 27 C 6.043541 11.980188 9.415933 8.618154 8.518575 28 C 6.746618 12.189026 9.271741 9.107836 9.025413 29 C 6.300376 11.259212 8.072065 8.381723 8.327955 30 C 4.995659 10.007305 6.871810 7.002017 6.964610 31 C 8.168892 13.495517 10.515173 10.530641 10.440655 32 H 8.279969 5.354421 5.189013 5.585670 6.052785 33 H 5.063360 5.665227 5.461213 2.689060 3.346030 34 H 4.731073 2.552092 4.517679 2.432076 1.978198 35 H 8.028257 2.585221 4.534033 6.084229 5.785502 36 H 3.750321 6.099827 2.194332 3.367951 3.644611 37 H 2.414783 9.142749 7.646035 5.189882 5.071800 38 H 4.376773 10.838805 8.782619 7.122114 7.017013 39 H 6.727280 12.831014 10.437947 9.398327 9.282566 40 H 7.132942 11.617350 8.206417 9.012353 8.971431 41 H 4.948442 9.342676 5.934957 6.573759 6.568983 42 H 4.906913 6.217464 2.327458 3.293061 4.057094 43 H 3.944109 6.634433 3.887764 2.489784 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878179 6.031084 0.000000 10 N 15.535088 14.285402 13.525345 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941701 15.441557 12 C 1.316938 2.205162 1.344652 6.799751 14.336597 13 C 3.584749 2.424093 1.438578 4.690152 12.118483 14 C 4.257230 3.344792 2.455039 3.765489 11.340353 15 C 4.250777 3.179473 2.853109 4.621758 12.013128 16 C 4.128965 3.707524 3.435531 5.555892 12.865246 17 C 4.739485 4.269700 4.386702 6.596391 13.653386 18 C 5.442753 4.455847 4.869033 6.835602 13.626829 19 C 5.496151 3.992889 4.448830 6.124691 12.863000 20 C 4.920891 3.306778 3.458126 5.023978 12.074701 21 C 5.697212 4.539472 3.750745 2.372509 9.903794 22 C 6.706239 5.797482 4.853107 1.337956 8.877898 23 C 8.483334 7.956752 6.840778 2.298984 7.750848 24 C 8.862135 7.982516 7.015893 1.337236 6.839943 25 C 10.280800 9.280524 8.375334 2.432201 5.372171 26 C 11.296719 10.455757 9.466758 3.707310 4.818528 27 C 12.609007 11.668493 10.729047 4.845611 3.498969 28 C 12.992472 11.834461 11.018359 5.045460 2.586910 29 C 12.126361 10.815544 10.102166 4.204046 3.501724 30 C 10.758562 9.499758 8.753996 2.822810 4.819816 31 C 14.394055 13.180920 12.398145 6.441800 1.158861 32 H 2.145929 2.092728 3.115865 8.861352 16.314733 33 H 2.145551 3.227011 2.126848 6.626827 14.082084 34 H 3.977171 4.111155 3.583506 5.762978 13.094699 35 H 6.245304 5.346618 5.871736 7.754010 14.288377 36 H 6.177099 4.664130 4.143043 2.547601 9.700062 37 H 9.221229 8.864559 7.693158 3.331043 7.686484 38 H 11.161183 10.527248 9.446326 4.062421 5.616077 39 H 13.418382 12.578604 11.588862 5.805574 3.479035 40 H 12.606894 11.148169 10.545018 4.840413 3.483190 41 H 10.143026 8.741497 8.103989 2.459261 5.636616 42 H 4.201458 2.488771 2.046041 4.767803 11.960910 43 H 4.001981 3.235297 2.078206 4.646470 11.916966 11 12 13 14 15 11 C 0.000000 12 C 2.085545 0.000000 13 C 3.455984 2.514429 0.000000 14 C 4.244051 3.200701 1.544597 0.000000 15 C 3.969653 3.590330 2.541410 1.559869 0.000000 16 C 4.068269 3.706992 3.553291 2.558528 1.394249 17 C 4.464867 4.654808 4.681797 3.822807 2.388313 18 C 4.829452 5.421924 5.065575 4.348999 2.789474 19 C 4.705839 5.310037 4.400141 3.843198 2.413314 20 C 4.257875 4.454655 3.135555 2.574506 1.390434 21 C 5.586407 4.609423 2.504905 1.470089 2.418539 22 C 6.775701 5.522047 3.585295 2.558310 3.597340 23 C 8.810226 7.226366 5.645918 4.717363 5.816137 24 C 8.980096 7.635346 5.698149 4.777195 5.733551 25 C 10.333735 9.060102 7.016674 6.142637 7.003939 26 C 11.459217 10.042801 8.131809 7.273145 8.208413 27 C 12.714967 11.361626 9.365650 8.529205 9.400293 28 C 12.954628 11.784572 9.624448 8.810890 9.551355 29 C 11.976529 10.966123 8.708473 7.909776 8.544240 30 C 10.638518 9.595869 7.369722 6.539952 7.217716 31 C 14.323014 13.191629 10.995834 10.203600 10.903084 32 H 1.077182 3.124941 4.439166 5.192296 4.710330 33 H 3.142131 1.075977 2.843078 3.315959 3.998911 34 H 4.270130 3.491412 3.787467 2.786791 2.173574 35 H 5.594902 6.364039 6.135847 5.428993 3.869164 36 H 5.832941 5.199590 2.906646 2.184960 2.662873 37 H 9.652973 7.958310 6.555180 5.661019 6.775041 38 H 11.450466 9.888680 8.170322 7.317108 8.344265 39 H 13.592599 12.154171 10.242983 9.413912 10.328729 40 H 12.348790 11.493785 9.159906 8.402488 8.915608 41 H 9.914960 9.036238 6.734881 5.929267 6.484221 42 H 3.737846 3.331764 1.083346 2.174205 2.846757 43 H 4.121499 2.788357 1.088187 2.148313 3.470614 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393504 0.000000 19 C 2.788977 2.384238 1.378535 0.000000 20 C 2.392751 2.719765 2.368839 1.362939 0.000000 21 C 3.541756 4.672924 4.970164 4.255710 2.982606 22 C 4.477675 5.648450 6.065582 5.463709 4.270994 23 C 6.409090 7.601756 8.196490 7.757500 6.631776 24 C 6.519652 7.605324 7.969122 7.362855 6.276784 25 C 7.820473 8.817071 9.060683 8.394209 7.386423 26 C 8.935067 9.967937 10.305291 9.708680 8.692800 27 C 10.156756 11.126736 11.373144 10.733040 9.773932 28 C 10.394802 11.263678 11.339612 10.606173 9.728430 29 C 9.460383 10.265146 10.226482 9.421738 8.585568 30 C 8.139185 9.001244 9.030704 8.243697 7.338592 31 C 11.752313 12.573157 12.587787 11.835193 11.010199 32 H 4.711224 4.820930 5.014548 4.970364 4.786047 33 H 4.038445 5.139216 6.064682 6.009269 5.066492 34 H 1.079177 2.124751 3.390979 3.866558 3.389525 35 H 3.386990 2.133459 1.085219 2.169682 3.370458 36 H 3.944000 4.856323 4.844017 3.893361 2.680818 37 H 7.262584 8.460791 9.133965 8.766028 7.656214 38 H 8.974865 10.075955 10.551332 10.043025 8.984600 39 H 11.033753 12.027714 12.334448 11.736958 10.766999 40 H 9.877113 10.584378 10.405798 9.537263 8.792079 41 H 7.477790 8.271742 8.187949 7.327387 6.460651 42 H 4.063709 5.011432 5.099786 4.184249 2.939015 43 H 4.395956 5.620865 6.103188 5.460385 4.164922 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784860 2.419597 0.000000 24 C 3.522024 2.220175 1.397834 0.000000 25 C 4.796046 3.598171 2.547543 1.468013 0.000000 26 C 6.010453 4.719316 3.011774 2.500728 1.397178 27 C 7.205013 5.973157 4.392904 3.766476 2.413975 28 C 7.397023 6.315748 5.203004 4.253063 2.785263 29 C 6.454882 5.534889 4.956615 3.746842 2.414285 30 C 5.092370 4.154120 3.784282 2.471716 1.397916 31 C 8.775005 7.728046 6.605787 5.681091 4.213311 32 H 6.493458 7.732360 9.825945 9.944634 11.274394 33 H 4.644018 5.315291 6.714479 7.299633 8.749049 34 H 3.870533 4.583456 6.219712 6.559746 7.924900 35 H 6.000108 7.053468 9.130974 8.871223 9.900899 36 H 1.080615 2.084952 4.448919 3.860594 4.914486 37 H 4.827792 3.478534 1.077197 2.227837 2.931294 38 H 6.191042 4.831538 2.704732 2.735675 2.158687 39 H 8.137428 6.859307 5.045371 4.639823 3.394118 40 H 6.934158 6.174698 5.898705 4.612131 3.394926 41 H 4.461778 3.764202 4.055197 2.659209 2.141463 42 H 2.690025 3.883675 6.084145 5.897206 7.090261 43 H 2.824687 3.557178 5.283743 5.475826 6.797041 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428049 2.447206 3.708840 32 H 12.433701 13.669885 13.855809 12.831351 11.510492 33 H 9.619286 10.968778 11.509247 10.800013 9.427969 34 H 8.924575 10.201608 10.579982 9.758806 8.417820 35 H 11.141029 12.162666 12.076102 10.946882 9.806300 36 H 6.237838 7.306331 7.293497 6.203946 4.908276 37 H 2.876027 4.206237 5.250972 5.289522 4.302830 38 H 1.080375 2.124518 3.376305 3.864984 3.397702 39 H 2.141388 1.079919 2.150739 3.400391 3.864117 40 H 3.864749 3.400257 2.150994 1.080072 2.141404 41 H 3.386115 3.863855 3.386307 2.140492 1.079720 42 H 8.288186 9.436520 9.547688 8.533203 7.248830 43 H 7.799543 9.052556 9.415922 8.609919 7.284278 31 32 33 34 35 31 C 0.000000 32 H 15.207854 0.000000 33 H 12.928803 4.153571 0.000000 34 H 11.964351 4.994260 3.572072 0.000000 35 H 13.280516 5.614195 7.027084 4.251233 0.000000 36 H 8.608950 6.639798 5.408615 4.507400 5.821523 37 H 6.581279 10.686177 7.341748 6.964674 10.052475 38 H 4.567736 12.459272 9.360101 8.835174 11.415630 39 H 2.664615 14.568413 11.695879 11.010647 13.124881 40 H 2.667203 13.149493 11.415273 10.275586 11.068274 41 H 4.584696 10.739319 8.978320 7.870130 8.950753 42 H 10.869862 4.577119 3.827891 4.524860 6.133988 43 H 10.791491 5.146398 2.780899 4.434265 7.180139 36 37 38 39 40 36 H 0.000000 37 H 5.523245 0.000000 38 H 6.589901 2.204815 0.000000 39 H 8.304144 4.648186 2.447512 0.000000 40 H 6.526466 6.310837 4.945002 4.290606 0.000000 41 H 4.100068 4.783131 4.286676 4.943770 2.473746 42 H 2.673123 7.055198 8.454980 10.365314 8.872145 43 H 3.378782 6.106303 7.748800 9.869262 9.142182 41 42 43 41 H 0.000000 42 H 6.512753 0.000000 43 H 6.771188 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356217 0.0584772 0.0557155 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7697872028 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7345750379 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= -0.000033 0.000014 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2508. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2304 1634. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2482. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2270 1503. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000288 -0.000000240 -0.000000603 2 9 -0.000001792 0.000001705 0.000000955 3 9 0.000000212 0.000000264 0.000000158 4 8 -0.000001142 0.000000784 -0.000000515 5 1 -0.000001253 0.000000290 -0.000000326 6 7 -0.000001096 -0.000000448 -0.000000428 7 7 -0.000002554 -0.000000061 -0.000000575 8 7 0.000000615 0.000000013 -0.000000183 9 7 0.000000307 -0.000000241 0.000000539 10 7 0.000003150 -0.000000421 0.000000920 11 6 -0.000001524 -0.000000838 -0.000000544 12 6 -0.000003773 -0.000000287 -0.000002190 13 6 -0.000000119 -0.000000259 -0.000001287 14 6 0.000000140 -0.000001363 -0.000000444 15 6 -0.000001368 0.000001260 -0.000000320 16 6 -0.000001195 0.000000425 0.000000639 17 6 -0.000001106 0.000000950 0.000000324 18 6 -0.000000745 0.000001355 0.000000702 19 6 -0.000000242 0.000000830 0.000000587 20 6 -0.000000323 0.000000106 0.000000265 21 6 -0.000000231 0.000000342 0.000000633 22 6 -0.000000009 -0.000000150 -0.000000616 23 6 -0.000000223 -0.000000063 0.000000650 24 6 0.000000906 -0.000000300 -0.000000806 25 6 0.000001146 -0.000000535 0.000000405 26 6 0.000001060 -0.000000200 0.000000417 27 6 0.000001812 -0.000000719 0.000000064 28 6 0.000002035 -0.000000023 0.000000910 29 6 0.000002329 -0.000000433 0.000000408 30 6 0.000001701 0.000000094 0.000000691 31 6 0.000003156 -0.000000449 0.000000644 32 1 -0.000001739 -0.000000079 -0.000000652 33 1 -0.000001895 -0.000000387 -0.000001144 34 1 -0.000001474 0.000000834 -0.000000076 35 1 -0.000000643 0.000001550 0.000001030 36 1 0.000000514 -0.000000290 -0.000000103 37 1 -0.000000078 -0.000000118 -0.000000296 38 1 0.000000754 -0.000000313 0.000000008 39 1 0.000001726 -0.000000397 0.000000318 40 1 0.000002678 -0.000000224 0.000000861 41 1 0.000001722 -0.000000237 0.000000513 42 1 -0.000000277 -0.000000863 -0.000000610 43 1 -0.000000871 -0.000000867 -0.000000924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003773 RMS 0.000001038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000885 RMS 0.000000207 Search for a local minimum. Step number 24 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 24 DE= 1.36D-12 DEPred=-7.13D-11 R=-1.91D-02 Trust test=-1.91D-02 RLast= 1.47D-04 DXMaxT set to 8.06D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00101 0.00409 0.00588 0.00631 0.01152 Eigenvalues --- 0.01188 0.01379 0.01544 0.01623 0.01839 Eigenvalues --- 0.01863 0.01897 0.01919 0.02080 0.02118 Eigenvalues --- 0.02123 0.02182 0.02188 0.02222 0.02224 Eigenvalues --- 0.02226 0.02239 0.02253 0.02258 0.02293 Eigenvalues --- 0.02342 0.02370 0.02458 0.02495 0.02524 Eigenvalues --- 0.02606 0.03434 0.03740 0.04760 0.05322 Eigenvalues --- 0.05558 0.06433 0.06610 0.06999 0.07601 Eigenvalues --- 0.07935 0.08229 0.09324 0.12149 0.12784 Eigenvalues --- 0.15501 0.15908 0.15933 0.15975 0.16001 Eigenvalues --- 0.16005 0.16014 0.16028 0.16044 0.16126 Eigenvalues --- 0.16265 0.16942 0.19814 0.21875 0.22049 Eigenvalues --- 0.22984 0.23240 0.23414 0.23636 0.23844 Eigenvalues --- 0.23992 0.24198 0.24717 0.24962 0.25057 Eigenvalues --- 0.25101 0.25392 0.25823 0.25890 0.26510 Eigenvalues --- 0.27990 0.28838 0.33408 0.33698 0.34901 Eigenvalues --- 0.34997 0.35460 0.35516 0.35802 0.35859 Eigenvalues --- 0.35876 0.35905 0.35954 0.36078 0.36194 Eigenvalues --- 0.36347 0.36450 0.37035 0.39843 0.40698 Eigenvalues --- 0.40932 0.41681 0.42169 0.42277 0.42958 Eigenvalues --- 0.44009 0.45146 0.45771 0.46161 0.46713 Eigenvalues --- 0.46851 0.47244 0.47382 0.47814 0.49533 Eigenvalues --- 0.50235 0.51988 0.52323 0.52553 0.54101 Eigenvalues --- 0.54331 0.55308 0.55762 0.55980 0.57474 Eigenvalues --- 0.61116 0.69056 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-4.71914240D-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= 1.01499671D-03 Quartic linear search produced a step of -0.53002. Iteration 1 RMS(Cart)= 0.00007228 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18218 0.00000 -0.00000 0.00000 0.00000 3.18218 R3 2.54335 -0.00000 -0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 -0.00000 0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 -0.00000 -0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 -0.00000 0.00000 0.00000 2.48865 R11 2.54102 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 -0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 -0.00000 -0.00000 0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 -0.00000 -0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 -0.00000 0.00000 -0.00000 2.03330 R18 2.91887 -0.00000 0.00000 0.00000 0.00000 2.91887 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 -0.00000 -0.00000 0.00000 0.00000 2.05638 R21 2.94772 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 -0.00000 0.00000 -0.00000 2.63475 R24 2.62754 0.00000 -0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 -0.00000 0.00000 -0.00000 0.00000 2.61344 R26 2.03935 -0.00000 -0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 0.00000 -0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 -0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 -0.00000 -0.00000 0.00000 0.00000 2.57558 R31 2.60825 -0.00000 -0.00000 0.00000 -0.00000 2.60825 R32 2.04207 -0.00000 -0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 -0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 -0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 -0.00000 -0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 -0.00000 -0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 -0.00000 -0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 -0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 0.00000 -0.00000 0.00000 0.00000 2.04104 R46 2.04038 -0.00000 -0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 0.00000 -0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 -0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 -0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 -0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 -0.00000 0.00000 -0.00000 1.91559 A6 2.10523 0.00000 -0.00000 -0.00000 -0.00000 2.10523 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 0.00000 -0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 -0.00000 -0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 -0.00000 -0.00000 0.00000 0.00000 2.13923 A15 1.93234 -0.00000 -0.00000 0.00000 -0.00000 1.93234 A16 1.87820 0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 0.00000 0.00000 -0.00000 0.00000 1.91798 A18 1.92722 0.00000 -0.00000 -0.00000 -0.00000 1.92722 A19 1.88700 0.00000 0.00000 -0.00000 -0.00000 1.88700 A20 1.92141 -0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 -0.00000 -0.00000 0.00000 -0.00000 1.83230 A22 1.94785 -0.00000 -0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 -0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 -0.00000 -0.00000 -0.00000 1.91803 A25 1.96104 0.00000 -0.00000 0.00000 -0.00000 1.96104 A26 1.84797 -0.00000 0.00001 -0.00000 0.00000 1.84797 A27 2.09283 -0.00000 -0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 0.00000 -0.00000 0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 -0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 -0.00000 0.00000 2.06412 A34 2.08932 -0.00000 -0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 0.00000 -0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 -0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04623 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 -0.00000 0.00000 -0.00000 2.09875 A42 2.13700 -0.00000 -0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 0.00000 -0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 -0.00000 0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 -0.00000 0.00000 2.19269 A48 2.12181 -0.00000 -0.00000 0.00000 0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 -0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 0.00000 -0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 0.00000 -0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 -0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 -0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 -0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 -0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 -0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 0.00000 -0.00000 0.00000 -0.00000 2.10069 A63 2.09339 -0.00000 -0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 -0.00000 -0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 -0.00000 0.00000 0.00000 2.09184 A66 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 0.00000 -0.00000 0.00000 0.00000 2.08878 A68 2.09288 -0.00000 -0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 -0.00000 -0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 -0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 -0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 0.00000 -0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 -0.00000 0.00000 0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00001 0.00001 3.13432 D5 -2.85224 0.00000 -0.00000 -0.00000 -0.00001 -2.85225 D6 -0.77523 0.00000 -0.00001 -0.00000 -0.00001 -0.77525 D7 1.29592 -0.00000 -0.00000 -0.00001 -0.00001 1.29591 D8 0.00368 0.00000 0.00001 -0.00000 0.00000 0.00368 D9 3.13783 0.00000 0.00000 -0.00000 0.00000 3.13784 D10 -0.01216 -0.00000 -0.00001 0.00001 -0.00001 -0.01217 D11 3.13210 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01339 -0.00000 -0.00001 0.00000 -0.00001 -0.01340 D13 -3.03497 -0.00000 -0.00000 0.00001 0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12829 0.00000 0.00001 -0.00000 0.00000 -3.12828 D16 0.01693 0.00000 0.00002 -0.00000 0.00001 0.01694 D17 -3.12719 0.00000 0.00000 -0.00000 0.00000 -3.12719 D18 3.02519 0.00000 0.00001 -0.00001 -0.00000 3.02519 D19 -0.11893 -0.00000 -0.00001 -0.00001 -0.00001 -0.11894 D20 1.75078 -0.00000 -0.00000 -0.00001 -0.00001 1.75077 D21 -0.35688 -0.00000 -0.00000 -0.00001 -0.00001 -0.35689 D22 -2.44909 -0.00000 -0.00000 -0.00001 -0.00001 -2.44910 D23 -1.24491 0.00000 0.00001 -0.00000 0.00001 -1.24490 D24 2.93061 0.00000 0.00001 -0.00000 0.00001 2.93062 D25 0.83841 0.00000 0.00001 -0.00000 0.00001 0.83841 D26 0.00795 -0.00000 -0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 -0.00000 -0.00000 -0.00000 -3.13945 D30 1.21204 -0.00000 -0.00001 -0.00000 -0.00001 1.21203 D31 -0.88487 -0.00000 -0.00000 -0.00000 -0.00001 -0.88488 D32 -2.93764 -0.00000 -0.00001 -0.00000 -0.00001 -2.93765 D33 -2.99285 -0.00000 -0.00001 -0.00000 -0.00001 -2.99286 D34 1.19342 0.00000 -0.00000 -0.00000 -0.00001 1.19342 D35 -0.85934 0.00000 -0.00001 -0.00000 -0.00001 -0.85935 D36 -0.88984 -0.00000 -0.00001 -0.00000 -0.00001 -0.88985 D37 -2.98675 0.00000 -0.00000 -0.00000 -0.00001 -2.98676 D38 1.24367 0.00000 -0.00001 -0.00000 -0.00001 1.24366 D39 -0.06799 0.00000 -0.00001 -0.00000 -0.00001 -0.06800 D40 -3.11856 0.00000 -0.00000 -0.00000 -0.00000 -3.11857 D41 1.95731 -0.00000 -0.00001 -0.00000 -0.00001 1.95730 D42 -1.09326 -0.00000 -0.00001 -0.00000 -0.00001 -1.09327 D43 -2.20404 -0.00000 -0.00001 -0.00000 -0.00001 -2.20405 D44 1.02857 0.00000 -0.00001 -0.00000 -0.00001 1.02857 D45 0.09303 0.00000 0.00002 -0.00000 0.00001 0.09304 D46 -3.03093 0.00000 0.00001 0.00000 0.00001 -3.03091 D47 -1.96713 0.00000 0.00002 -0.00000 0.00001 -1.96711 D48 1.19210 0.00000 0.00001 -0.00000 0.00001 1.19212 D49 2.22214 -0.00000 0.00002 -0.00000 0.00002 2.22216 D50 -0.90181 -0.00000 0.00001 0.00000 0.00001 -0.90180 D51 -3.08242 0.00000 0.00000 0.00000 0.00001 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04822 -0.00000 -0.00001 -0.00000 -0.00001 0.04821 D56 3.13729 -0.00000 -0.00001 -0.00000 -0.00001 3.13728 D57 -3.00363 -0.00000 -0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 -0.00000 -0.00000 -0.00000 0.08543 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06180 D61 0.06183 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13764 0.00000 0.00000 0.00000 0.00001 -3.13763 D63 -3.10135 -0.00000 -0.00000 -0.00000 -0.00000 -3.10136 D64 0.09731 -0.00000 -0.00001 -0.00000 -0.00001 0.09730 D65 0.09893 -0.00000 -0.00000 -0.00000 -0.00001 0.09892 D66 -2.98560 -0.00000 -0.00001 -0.00000 -0.00001 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03878 D69 3.03883 0.00000 0.00000 -0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09217 0.00000 -0.00000 0.00001 0.00000 0.09217 D72 -3.10758 0.00000 -0.00000 0.00001 0.00000 -3.10758 D73 -3.06680 0.00000 0.00000 0.00000 0.00000 -3.06680 D74 0.01664 0.00000 -0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 0.00000 0.00000 0.00000 0.00000 3.13529 D77 -3.12906 -0.00000 -0.00000 -0.00001 -0.00001 -3.12907 D78 0.00169 -0.00000 -0.00000 -0.00001 -0.00001 0.00169 D79 -3.07760 -0.00000 -0.00002 -0.00011 -0.00013 -3.07773 D80 0.06467 -0.00000 -0.00002 -0.00010 -0.00013 0.06454 D81 0.07541 -0.00000 -0.00003 -0.00011 -0.00014 0.07527 D82 -3.06550 -0.00000 -0.00003 -0.00011 -0.00013 -3.06564 D83 -3.13838 0.00000 -0.00000 0.00000 -0.00000 -3.13838 D84 0.00872 -0.00000 -0.00000 -0.00001 -0.00001 0.00871 D85 0.00254 0.00000 -0.00000 -0.00000 -0.00000 0.00253 D86 -3.13355 -0.00000 -0.00000 -0.00001 -0.00001 -3.13357 D87 3.13859 -0.00000 0.00000 -0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14065 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14075 -0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 -0.00000 0.00000 0.00001 0.00001 3.13533 D94 -0.00456 0.00000 0.00000 0.00001 0.00001 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 -0.00000 -0.00000 -0.00000 3.14121 D97 3.13887 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 -0.00000 -0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 -0.00000 -0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 -0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 -0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 -0.00000 -0.00000 -0.00000 -3.14030 D106 -0.00011 0.00000 -0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000423 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-4.858352D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233985 5.336067 7.763120 2 9 0 -0.209356 7.358261 1.454029 3 9 0 3.029495 10.099851 4.840818 4 8 0 2.783098 5.893671 5.091160 5 1 0 1.838011 5.707575 5.036016 6 7 0 4.851991 6.240112 1.504196 7 7 0 4.808772 8.241239 2.550071 8 7 0 4.710828 7.232911 3.444465 9 7 0 1.916285 7.709221 8.767772 10 7 0 -0.156675 9.187802 15.911245 11 6 0 4.895053 7.593329 1.406789 12 6 0 4.725922 6.052028 2.801522 13 6 0 4.463336 7.507994 4.834639 14 6 0 2.973904 7.286578 5.178660 15 6 0 2.074367 8.054481 4.161631 16 6 0 1.282080 7.344781 3.260222 17 6 0 0.549374 8.050798 2.323583 18 6 0 0.525411 9.443957 2.303874 19 6 0 1.347025 10.131584 3.171330 20 6 0 2.119851 9.440133 4.055772 21 6 0 2.621934 7.813811 6.505048 22 6 0 2.249833 7.098286 7.625130 23 6 0 1.780233 5.496556 9.376813 24 6 0 1.658579 6.838348 9.749284 25 6 0 1.271834 7.320938 11.080675 26 6 0 1.069381 6.441022 12.146914 27 6 0 0.701806 6.917122 13.391363 28 6 0 0.532283 8.290726 13.584726 29 6 0 0.734647 9.179569 12.524868 30 6 0 1.101662 8.693340 11.284938 31 6 0 0.152102 8.786240 14.868957 32 1 0 4.999168 8.114554 0.469877 33 1 0 4.645930 5.110886 3.316866 34 1 0 1.267096 6.266243 3.226249 35 1 0 -0.180066 9.936439 1.642464 36 1 0 2.637893 8.887367 6.627322 37 1 0 1.614112 4.623519 9.985551 38 1 0 1.201853 5.376790 12.016262 39 1 0 0.546988 6.233929 14.213254 40 1 0 0.602851 10.240438 12.678956 41 1 0 1.259942 9.370019 10.458592 42 1 0 4.745208 8.537411 5.020340 43 1 0 5.056973 6.840080 5.455636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061432 0.000000 3 F 5.645026 5.429255 0.000000 4 O 2.784208 4.932396 4.220820 0.000000 5 H 2.780631 4.443772 4.555197 0.964812 0.000000 6 N 6.844369 5.183629 5.417760 4.155316 4.673481 7 N 6.499648 5.211772 3.444965 4.008935 4.628692 8 N 5.327621 5.309026 3.605000 2.867283 3.621155 9 N 2.596559 7.624458 4.730255 4.191069 4.235412 10 N 9.324326 14.572615 11.555859 11.686223 11.591435 11 C 7.251169 5.110037 4.642792 4.574252 5.106159 12 C 5.598196 5.280052 4.839573 3.007006 3.667648 13 C 4.273555 5.769315 2.962037 2.344150 3.189732 14 C 3.321356 4.900119 2.834031 1.408634 1.950346 15 C 4.515084 3.609878 2.357350 2.456710 2.515628 16 C 5.021667 2.342413 3.625211 2.776888 2.478497 17 C 6.308426 1.345884 4.084861 4.159592 3.809012 18 C 7.042539 2.369018 3.624461 5.046845 4.811244 19 C 6.698374 3.614244 2.370423 4.869082 4.825969 20 C 5.531800 4.065521 1.370758 3.753574 3.869406 21 C 2.805792 5.808315 2.856876 2.389977 2.684925 22 C 1.767684 6.648135 4.167692 2.855954 2.967690 23 C 1.683940 8.378241 6.582266 4.419305 4.346307 24 C 2.555932 8.518847 6.050608 4.884166 4.850334 25 C 3.983919 9.740002 7.053193 6.339976 6.281830 26 C 4.668498 10.808066 8.402863 7.281489 7.189826 27 C 6.043544 11.980182 9.415928 8.618155 8.518555 28 C 6.746621 12.189066 9.271727 9.107837 9.025410 29 C 6.300378 11.259298 8.072042 8.381724 8.327969 30 C 4.995662 10.007396 6.871789 7.002018 6.964626 31 C 8.168896 13.495558 10.515157 10.530642 10.440652 32 H 8.279953 5.354367 5.189041 5.585655 6.052775 33 H 5.063335 5.665215 5.461232 2.689055 3.346031 34 H 4.731099 2.552093 4.517680 2.432070 1.978209 35 H 8.028293 2.585221 4.534033 6.084227 5.785510 36 H 3.750322 6.099832 2.194325 3.367950 3.644605 37 H 2.414781 9.142797 7.646031 5.189883 5.071805 38 H 4.376777 10.838751 8.782629 7.122116 7.016976 39 H 6.727283 12.830978 10.437947 9.398327 9.282536 40 H 7.132944 11.617470 8.206386 9.012353 8.971454 41 H 4.948444 9.342813 5.934926 6.573760 6.569017 42 H 4.906902 6.217449 2.327470 3.293061 4.057094 43 H 3.944084 6.634425 3.887772 2.489787 3.438075 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970959 6.878178 6.031081 0.000000 10 N 15.535079 14.285399 13.525339 7.583704 0.000000 11 C 1.357401 1.316938 2.077490 7.941698 15.441553 12 C 1.316937 2.205162 1.344653 6.799742 14.336585 13 C 3.584749 2.424092 1.438577 4.690149 12.118476 14 C 4.257228 3.344787 2.455039 3.765489 11.340351 15 C 4.250775 3.179461 2.853109 4.621768 12.013135 16 C 4.128945 3.707494 3.435517 5.555910 12.865268 17 C 4.739462 4.269665 4.386687 6.596415 13.653419 18 C 5.442738 4.455819 4.869023 6.835629 13.626864 19 C 5.496151 3.992877 4.448829 6.124710 12.863020 20 C 4.920901 3.306778 3.458133 5.023987 12.074704 21 C 5.697210 4.539471 3.750745 2.372509 9.903791 22 C 6.706230 5.797477 4.853100 1.337956 8.877897 23 C 8.483317 7.956741 6.840765 2.298984 7.750853 24 C 8.862125 7.982512 7.015886 1.337235 6.839945 25 C 10.280790 9.280521 8.375328 2.432200 5.372172 26 C 11.296723 10.455774 9.466775 3.707313 4.818527 27 C 12.609009 11.668507 10.729061 4.845613 3.498969 28 C 12.992463 11.834459 11.018353 5.045459 2.586910 29 C 12.126341 10.815523 10.102139 4.204041 3.501724 30 C 10.758541 9.499734 8.753967 2.822804 4.819816 31 C 14.394047 13.180916 12.398139 6.441799 1.158861 32 H 2.145929 2.092728 3.115864 8.861351 16.314731 33 H 2.145550 3.227011 2.126848 6.626816 14.082068 34 H 3.977138 4.111119 3.583484 5.762995 13.094722 35 H 6.245282 5.346584 5.871722 7.754044 14.288426 36 H 6.177103 4.664136 4.143049 2.547602 9.700057 37 H 9.221205 8.864543 7.693139 3.331043 7.686495 38 H 11.161199 10.527284 9.446364 4.062430 5.616076 39 H 13.418392 12.578629 11.588888 5.805577 3.479034 40 H 12.606866 11.148133 10.544976 4.840406 3.483190 41 H 10.142994 8.741455 8.103938 2.459249 5.636616 42 H 4.201459 2.488772 2.046041 4.767804 11.960907 43 H 4.001982 3.235298 2.078206 4.646458 11.916950 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514429 0.000000 14 C 4.244045 3.200698 1.544598 0.000000 15 C 3.969645 3.590329 2.541409 1.559870 0.000000 16 C 4.068239 3.706975 3.553282 2.558527 1.394249 17 C 4.464832 4.654790 4.681788 3.822806 2.388312 18 C 4.829426 5.421912 5.065568 4.349000 2.789474 19 C 4.705831 5.310036 4.400138 3.843198 2.413312 20 C 4.257880 4.454662 3.135557 2.574507 1.390433 21 C 5.586405 4.609420 2.504906 1.470089 2.418544 22 C 6.775694 5.522035 3.585289 2.558310 3.597350 23 C 8.810212 7.226346 5.645907 4.717363 5.816152 24 C 8.980089 7.635332 5.698143 4.777195 5.733562 25 C 10.333730 9.060090 7.016668 6.142637 7.003950 26 C 11.459226 10.042806 8.131834 7.273151 8.208410 27 C 12.714975 11.361629 9.365669 8.529209 9.400291 28 C 12.954623 11.784561 9.624441 8.810889 9.551364 29 C 11.976511 10.966096 8.708439 7.909770 8.544262 30 C 10.638499 9.595839 7.369685 6.539946 7.217742 31 C 14.323009 13.191617 10.995827 10.203598 10.903092 32 H 1.077182 3.124940 4.439164 5.192290 4.710320 33 H 3.142130 1.075976 2.843079 3.315959 3.998915 34 H 4.270090 3.491384 3.787455 2.786788 2.173574 35 H 5.594868 6.364023 6.135838 5.428994 3.869164 36 H 5.832947 5.199592 2.906652 2.184960 2.662873 37 H 9.652953 7.958284 6.555164 5.661017 6.775057 38 H 11.450489 9.888703 8.170374 7.317121 8.344253 39 H 13.592615 12.154184 10.243019 9.413919 10.328718 40 H 12.348762 11.493746 9.159853 8.402477 8.915638 41 H 9.914928 9.036194 6.734814 5.929255 6.484261 42 H 3.737846 3.331765 1.083346 2.174205 2.846752 43 H 4.121500 2.788358 1.088187 2.148314 3.470614 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393504 0.000000 19 C 2.788976 2.384238 1.378535 0.000000 20 C 2.392752 2.719766 2.368839 1.362939 0.000000 21 C 3.541764 4.672934 4.970176 4.255719 2.982610 22 C 4.477692 5.648473 6.065606 5.463726 4.271002 23 C 6.409116 7.601790 8.196525 7.757524 6.631788 24 C 6.519674 7.605354 7.969154 7.362877 6.276794 25 C 7.820495 8.817102 9.060717 8.394231 7.386432 26 C 8.935061 9.967929 10.305288 9.708679 8.692797 27 C 10.156752 11.126733 11.373145 10.733040 9.773929 28 C 10.394825 11.263711 11.339648 10.606195 9.728436 29 C 9.460433 10.265216 10.226554 9.421784 8.585585 30 C 8.139239 9.001320 9.030781 8.243748 7.338613 31 C 11.752335 12.573190 12.587823 11.835214 11.010204 32 H 4.711191 4.820888 5.014514 4.970353 4.786050 33 H 4.038438 5.139209 6.064679 6.009273 5.066501 34 H 1.079177 2.124751 3.390979 3.866557 3.389525 35 H 3.386991 2.133459 1.085219 2.169681 3.370459 36 H 3.944003 4.856328 4.844025 3.893366 2.680818 37 H 7.262614 8.460831 9.134006 8.766055 7.656228 38 H 8.974835 10.075916 10.551299 10.043006 8.984591 39 H 11.033732 12.027688 12.334426 11.736944 10.766990 40 H 9.877182 10.584476 10.405898 9.537327 8.792103 41 H 7.477874 8.271856 8.188066 7.327465 6.460685 42 H 4.063698 5.011418 5.099774 4.184241 2.939013 43 H 4.395951 5.620858 6.103182 5.460382 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784860 2.419598 0.000000 24 C 3.522024 2.220176 1.397834 0.000000 25 C 4.796046 3.598172 2.547544 1.468014 0.000000 26 C 6.010459 4.719321 3.011774 2.500730 1.397178 27 C 7.205017 5.973160 4.392906 3.766478 2.413976 28 C 7.397022 6.315748 5.203008 4.253064 2.785265 29 C 6.454873 5.534886 4.956620 3.746843 2.414286 30 C 5.092361 4.154116 3.784287 2.471717 1.397916 31 C 8.775003 7.728046 6.605792 5.681092 4.213312 32 H 6.493457 7.732354 9.825933 9.944629 11.274390 33 H 4.644014 5.315278 6.714456 7.299616 8.749033 34 H 3.870539 4.583473 6.219740 6.559767 7.924923 35 H 6.000123 7.053497 9.131018 8.871264 9.900943 36 H 1.080614 2.084952 4.448919 3.860594 4.914486 37 H 4.827792 3.478534 1.077197 2.227839 2.931299 38 H 6.191057 4.831547 2.704729 2.735679 2.158688 39 H 8.137436 6.859312 5.045371 4.639825 3.394119 40 H 6.934144 6.174692 5.898711 4.612131 3.394926 41 H 4.461761 3.764194 4.055202 2.659208 2.141463 42 H 2.690028 3.883673 6.084138 5.897204 7.090260 43 H 2.824683 3.557163 5.283721 5.475811 6.797026 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422923 1.397959 0.000000 30 C 2.411842 2.784216 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428049 2.447207 3.708840 32 H 12.433709 13.669893 13.855806 12.831337 11.510477 33 H 9.619288 10.968778 11.509232 10.799982 9.427936 34 H 8.924567 10.201604 10.580005 9.758857 8.417875 35 H 11.141029 12.162672 12.076151 10.946975 9.806397 36 H 6.237847 7.306336 7.293494 6.203933 4.908262 37 H 2.876028 4.206241 5.250982 5.289535 4.302842 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288221 9.436549 9.547686 8.533165 7.248788 43 H 7.799573 9.052578 9.415907 8.609864 7.284217 31 32 33 34 35 31 C 0.000000 32 H 15.207851 0.000000 33 H 12.928787 4.153570 0.000000 34 H 11.964374 4.994217 3.572056 0.000000 35 H 13.280565 5.614151 7.027078 4.251234 0.000000 36 H 8.608946 6.639803 5.408617 4.507402 5.821533 37 H 6.581290 10.686159 7.341717 6.964706 10.052527 38 H 4.567735 12.459293 9.360121 8.835141 11.415594 39 H 2.664615 14.568427 11.695889 11.010625 13.124859 40 H 2.667203 13.149472 11.415232 10.275656 11.068402 41 H 4.584696 10.739294 8.978272 7.870213 8.950897 42 H 10.869858 4.577119 3.827891 4.524846 6.133975 43 H 10.791475 5.146399 2.780900 4.434256 7.180132 36 37 38 39 40 36 H 0.000000 37 H 5.523245 0.000000 38 H 6.589920 2.204804 0.000000 39 H 8.304154 4.648187 2.447510 0.000000 40 H 6.526444 6.310852 4.945001 4.290606 0.000000 41 H 4.100040 4.783144 4.286677 4.943769 2.473745 42 H 2.673132 7.055186 8.455047 10.365363 8.872081 43 H 3.378784 6.106273 7.748870 9.869309 9.142100 41 42 43 41 H 0.000000 42 H 6.512672 0.000000 43 H 6.771086 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356228 0.0584771 0.0557154 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7697727908 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7345606047 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= 0.000078 -0.000045 0.000025 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. B after Tr= 0.000111 -0.000058 0.000030 Rot= 1.000000 0.000001 -0.000000 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1494. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 3049 2923. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1692 219. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000461 -0.000000221 -0.000000526 2 9 -0.000001680 0.000001676 0.000000857 3 9 0.000000376 0.000000163 0.000000157 4 8 -0.000001227 0.000000252 -0.000000270 5 1 -0.000001097 0.000000370 -0.000000289 6 7 -0.000001945 -0.000000260 -0.000000687 7 7 -0.000001552 -0.000000239 -0.000000748 8 7 -0.000000701 -0.000000308 -0.000000526 9 7 0.000000595 -0.000000217 0.000000148 10 7 0.000003230 -0.000000395 0.000000948 11 6 -0.000001529 -0.000000358 -0.000000805 12 6 -0.000002265 -0.000000434 -0.000001486 13 6 -0.000000624 -0.000000422 -0.000000977 14 6 -0.000000058 -0.000000615 -0.000000403 15 6 -0.000000942 0.000000717 0.000000065 16 6 -0.000001319 0.000000653 0.000000364 17 6 -0.000001235 0.000000980 0.000000356 18 6 -0.000000638 0.000001372 0.000000783 19 6 -0.000000260 0.000000794 0.000000601 20 6 -0.000000438 0.000000327 0.000000039 21 6 -0.000000216 0.000000082 0.000000235 22 6 -0.000000112 -0.000000052 -0.000000251 23 6 -0.000000111 -0.000000120 0.000000184 24 6 0.000000684 -0.000000266 -0.000000316 25 6 0.000001144 -0.000000376 0.000000368 26 6 0.000001189 -0.000000320 0.000000287 27 6 0.000001772 -0.000000543 0.000000282 28 6 0.000002173 -0.000000189 0.000000734 29 6 0.000002278 -0.000000289 0.000000519 30 6 0.000001652 -0.000000062 0.000000557 31 6 0.000002967 -0.000000462 0.000000677 32 1 -0.000001768 -0.000000090 -0.000000721 33 1 -0.000001931 -0.000000364 -0.000001089 34 1 -0.000001524 0.000000834 0.000000042 35 1 -0.000000747 0.000001511 0.000001082 36 1 0.000000516 -0.000000207 -0.000000011 37 1 -0.000000101 -0.000000199 -0.000000248 38 1 0.000000792 -0.000000328 0.000000000 39 1 0.000001743 -0.000000407 0.000000295 40 1 0.000002673 -0.000000251 0.000000837 41 1 0.000001694 -0.000000204 0.000000518 42 1 -0.000000217 -0.000000709 -0.000000580 43 1 -0.000000781 -0.000000825 -0.000001004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003230 RMS 0.000000960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000334 RMS 0.000000086 Search for a local minimum. Step number 25 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 25 DE= -6.82D-12 DEPred=-4.86D-11 R= 1.40D-01 Trust test= 1.40D-01 RLast= 2.75D-04 DXMaxT set to 8.06D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00116 0.00420 0.00583 0.00638 0.01130 Eigenvalues --- 0.01180 0.01366 0.01549 0.01615 0.01839 Eigenvalues --- 0.01866 0.01908 0.01923 0.02080 0.02118 Eigenvalues --- 0.02123 0.02182 0.02188 0.02209 0.02224 Eigenvalues --- 0.02225 0.02239 0.02253 0.02258 0.02296 Eigenvalues --- 0.02323 0.02353 0.02456 0.02496 0.02526 Eigenvalues --- 0.02591 0.03274 0.03700 0.04726 0.05321 Eigenvalues --- 0.05555 0.06419 0.06584 0.07017 0.07559 Eigenvalues --- 0.07925 0.08231 0.09269 0.12165 0.12789 Eigenvalues --- 0.15557 0.15899 0.15925 0.15976 0.16002 Eigenvalues --- 0.16004 0.16011 0.16022 0.16057 0.16128 Eigenvalues --- 0.16245 0.17010 0.19797 0.21873 0.22049 Eigenvalues --- 0.22929 0.23035 0.23355 0.23635 0.23834 Eigenvalues --- 0.23958 0.24214 0.24725 0.24949 0.25057 Eigenvalues --- 0.25077 0.25435 0.25840 0.25946 0.26544 Eigenvalues --- 0.27999 0.29030 0.33273 0.33847 0.34861 Eigenvalues --- 0.34946 0.35464 0.35537 0.35800 0.35859 Eigenvalues --- 0.35875 0.35902 0.35953 0.36084 0.36192 Eigenvalues --- 0.36347 0.36470 0.36914 0.39597 0.40555 Eigenvalues --- 0.40990 0.41537 0.42113 0.42283 0.42959 Eigenvalues --- 0.43837 0.45143 0.45640 0.46167 0.46759 Eigenvalues --- 0.46868 0.47249 0.47387 0.47843 0.49564 Eigenvalues --- 0.50262 0.52053 0.52334 0.52555 0.54196 Eigenvalues --- 0.54489 0.55453 0.55699 0.56106 0.57313 Eigenvalues --- 0.60737 0.67292 1.28883 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-7.74715355D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.57406 0.42594 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003222 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18218 0.00000 -0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 -0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 0.00000 -0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 -0.00000 -0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 -0.00000 0.00000 0.00000 2.48865 R11 2.54103 0.00000 -0.00000 0.00000 -0.00000 2.54102 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 -0.00000 0.00000 0.00000 2.52837 R14 2.52701 -0.00000 0.00000 -0.00000 0.00000 2.52701 R15 2.18993 0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91887 -0.00000 -0.00000 -0.00000 -0.00000 2.91887 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 -0.00000 -0.00000 0.00000 0.00000 2.05638 R21 2.94773 0.00000 -0.00000 0.00000 0.00000 2.94773 R22 2.77807 0.00000 -0.00000 0.00000 0.00000 2.77807 R23 2.63475 0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 -0.00000 -0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 -0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 -0.00000 -0.00000 0.00000 0.00000 2.57558 R31 2.60825 -0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 0.00000 2.04207 R33 2.64152 -0.00000 -0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 0.00000 -0.00000 0.00000 -0.00000 2.77414 R36 2.64028 0.00000 -0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 -0.00000 0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 0.00000 -0.00000 0.00000 0.00000 2.64083 R41 2.04075 -0.00000 -0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 -0.00000 0.00000 2.64176 R43 2.69862 -0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 0.00000 2.61066 R45 2.04104 -0.00000 -0.00000 0.00000 0.00000 2.04104 R46 2.04038 -0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 -0.00000 -0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 -0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 -0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 0.00000 1.91559 A6 2.10523 0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 -0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 0.00000 -0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 0.00000 -0.00000 0.00000 0.00000 2.01096 A10 2.15061 0.00000 -0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 0.00000 -0.00000 0.00000 0.00000 1.92482 A13 2.21913 -0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 -0.00000 -0.00000 0.00000 0.00000 2.13923 A15 1.93234 -0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 0.00000 -0.00000 0.00000 0.00000 1.87820 A17 1.91798 0.00000 -0.00000 -0.00000 -0.00000 1.91798 A18 1.92722 0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88700 0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 -0.00000 -0.00000 0.00000 0.00000 1.92141 A21 1.83230 -0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 -0.00000 -0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96104 0.00000 0.00000 0.00000 0.00000 1.96104 A26 1.84797 -0.00000 -0.00000 -0.00000 -0.00001 1.84797 A27 2.09283 -0.00000 0.00000 -0.00000 0.00000 2.09283 A28 2.11925 0.00000 -0.00000 0.00000 0.00000 2.11925 A29 2.06762 0.00000 -0.00000 0.00000 -0.00000 2.06762 A30 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 0.00000 -0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 -0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 -0.00000 -0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 -0.00000 0.00000 2.07092 A37 2.06405 -0.00000 -0.00000 0.00000 -0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 -0.00000 0.00000 -0.00000 2.08660 A40 2.04624 0.00000 -0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 -0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 0.00000 -0.00000 0.00000 -0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 -0.00000 0.00000 0.00000 2.19269 A48 2.12181 0.00000 -0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 0.00000 -0.00000 0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 -0.00000 0.00000 2.09712 A54 2.18971 -0.00000 -0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 0.00000 -0.00000 0.00000 -0.00000 2.12146 A56 2.07982 -0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 0.00000 2.08190 A58 2.10446 0.00000 -0.00000 0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 -0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 -0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 -0.00000 -0.00000 0.00000 -0.00000 2.08910 A62 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 -0.00000 0.00000 -0.00000 0.00000 2.09728 A65 2.09184 -0.00000 -0.00000 0.00000 0.00000 2.09184 A66 2.09406 0.00000 -0.00000 0.00000 -0.00000 2.09406 A67 2.08878 0.00000 -0.00000 0.00000 0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 -0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 0.00000 -0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 -0.00000 -0.00000 0.00000 0.00000 3.08333 D3 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 D4 3.13432 0.00000 -0.00001 0.00000 -0.00001 3.13432 D5 -2.85225 0.00000 0.00000 0.00001 0.00001 -2.85224 D6 -0.77525 0.00000 0.00001 0.00001 0.00002 -0.77523 D7 1.29591 -0.00000 0.00000 0.00000 0.00001 1.29592 D8 0.00368 0.00000 -0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 -0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00001 -0.00001 -0.01218 D11 3.13211 0.00000 -0.00000 0.00000 -0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00001 -0.00001 -0.01340 D13 -3.03496 -0.00000 -0.00000 -0.00000 -0.00000 -3.03497 D14 0.00601 0.00000 -0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 -0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 -0.00001 0.00002 0.00001 0.01695 D17 -3.12719 0.00000 -0.00000 0.00000 0.00000 -3.12719 D18 3.02519 0.00000 0.00000 0.00001 0.00001 3.02519 D19 -0.11894 -0.00000 0.00001 -0.00001 -0.00000 -0.11894 D20 1.75077 -0.00000 0.00000 -0.00001 -0.00000 1.75077 D21 -0.35689 -0.00000 0.00000 -0.00001 -0.00001 -0.35690 D22 -2.44910 -0.00000 0.00000 -0.00001 -0.00001 -2.44910 D23 -1.24490 0.00000 -0.00000 0.00000 -0.00000 -1.24490 D24 2.93062 0.00000 -0.00000 0.00000 -0.00000 2.93062 D25 0.83841 -0.00000 -0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 0.00000 0.00000 -0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 -0.00000 0.00000 -0.00000 -0.00806 D29 -3.13945 -0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21203 -0.00000 0.00000 -0.00000 0.00000 1.21203 D31 -0.88488 -0.00000 0.00000 -0.00000 0.00000 -0.88488 D32 -2.93765 0.00000 0.00000 0.00000 0.00001 -2.93764 D33 -2.99286 -0.00000 0.00000 -0.00000 0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 0.00000 1.19342 D35 -0.85935 0.00000 0.00000 0.00000 0.00001 -0.85934 D36 -0.88985 0.00000 0.00000 -0.00000 0.00000 -0.88984 D37 -2.98676 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24366 0.00000 0.00000 0.00000 0.00001 1.24367 D39 -0.06800 0.00000 0.00000 0.00000 0.00001 -0.06800 D40 -3.11857 0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95730 -0.00000 0.00001 0.00000 0.00001 1.95731 D42 -1.09327 -0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20405 0.00000 0.00001 0.00000 0.00001 -2.20405 D44 1.02857 0.00000 0.00000 0.00000 0.00000 1.02857 D45 0.09304 -0.00000 -0.00001 -0.00001 -0.00002 0.09303 D46 -3.03091 -0.00000 -0.00001 -0.00001 -0.00001 -3.03092 D47 -1.96711 -0.00000 -0.00001 -0.00001 -0.00002 -1.96713 D48 1.19212 -0.00000 -0.00001 -0.00001 -0.00001 1.19210 D49 2.22216 -0.00000 -0.00001 -0.00001 -0.00002 2.22214 D50 -0.90180 -0.00000 -0.00001 -0.00001 -0.00002 -0.90182 D51 -3.08241 0.00000 -0.00000 -0.00000 -0.00000 -3.08242 D52 -0.00915 -0.00000 -0.00000 -0.00000 -0.00001 -0.00915 D53 -0.02917 0.00000 -0.00000 0.00000 0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 -0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 -0.00000 0.00000 0.00000 0.00001 3.13728 D57 -3.00363 0.00000 0.00000 -0.00000 0.00000 -3.00363 D58 0.08543 -0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 -0.00000 0.00000 -0.00000 3.13766 D60 -0.06180 -0.00000 -0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 0.00000 -0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 -0.00000 0.00000 -0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09892 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 0.00000 0.00000 0.00000 0.00001 -2.98560 D67 -0.04288 0.00000 -0.00000 0.00000 -0.00000 -0.04288 D68 3.03878 -0.00000 -0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 -0.00000 -0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 -0.00000 -0.00000 -0.00000 -0.00000 -0.04870 D71 0.09217 0.00000 -0.00000 0.00001 0.00001 0.09217 D72 -3.10758 0.00000 -0.00000 0.00001 0.00001 -3.10758 D73 -3.06680 0.00000 -0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 -0.00000 0.00000 0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13529 -0.00000 -0.00000 0.00000 -0.00000 3.13529 D77 -3.12907 -0.00000 0.00001 -0.00000 0.00001 -3.12907 D78 0.00169 0.00000 0.00000 -0.00000 0.00000 0.00169 D79 -3.07773 0.00000 0.00006 -0.00000 0.00006 -3.07767 D80 0.06454 0.00000 0.00005 -0.00000 0.00005 0.06460 D81 0.07527 0.00000 0.00006 -0.00000 0.00006 0.07533 D82 -3.06564 0.00000 0.00006 0.00000 0.00006 -3.06558 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00253 -0.00000 0.00000 -0.00000 0.00000 0.00254 D86 -3.13357 0.00000 0.00001 0.00000 0.00001 -3.13356 D87 3.13859 -0.00000 -0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 -0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 -0.00000 -0.00000 -0.00000 -0.00234 D90 3.14065 0.00000 -0.00000 0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 -0.00000 0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 -0.00000 -0.00000 0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 -0.00000 0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 -0.00000 0.00000 3.14121 D97 3.13888 -0.00000 -0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 -0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 -0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 -0.00000 0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 -0.00000 0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 -0.00000 0.00000 3.14067 D105 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 -0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.302384D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233968 5.336064 7.763114 2 9 0 -0.209383 7.358282 1.454070 3 9 0 3.029533 10.099844 4.840819 4 8 0 2.783110 5.893666 5.091158 5 1 0 1.838022 5.707575 5.036008 6 7 0 4.851986 6.240108 1.504181 7 7 0 4.808773 8.241232 2.550062 8 7 0 4.710835 7.232902 3.444454 9 7 0 1.916299 7.709220 8.767770 10 7 0 -0.156691 9.187806 15.911235 11 6 0 4.895049 7.593325 1.406778 12 6 0 4.725917 6.052020 2.801506 13 6 0 4.463355 7.507979 4.834630 14 6 0 2.973925 7.286570 5.178661 15 6 0 2.074381 8.054482 4.161642 16 6 0 1.282077 7.344788 3.260243 17 6 0 0.549363 8.050812 2.323616 18 6 0 0.525407 9.443971 2.303911 19 6 0 1.347036 10.131591 3.171357 20 6 0 2.119873 9.440134 4.055785 21 6 0 2.621962 7.813805 6.505050 22 6 0 2.249843 7.098282 7.625129 23 6 0 1.780208 5.496556 9.376805 24 6 0 1.658574 6.838348 9.749279 25 6 0 1.271828 7.320940 11.080668 26 6 0 1.069420 6.441029 12.146919 27 6 0 0.701842 6.917129 13.391367 28 6 0 0.532272 8.290730 13.584717 29 6 0 0.734592 9.179568 12.524847 30 6 0 1.101611 8.693338 11.284918 31 6 0 0.152088 8.786245 14.868948 32 1 0 4.999160 8.114552 0.469867 33 1 0 4.645925 5.110877 3.316848 34 1 0 1.267085 6.266250 3.226266 35 1 0 -0.180081 9.936459 1.642517 36 1 0 2.637939 8.887360 6.627327 37 1 0 1.614064 4.623521 9.985540 38 1 0 1.201933 5.376800 12.016278 39 1 0 0.547059 6.233940 14.213268 40 1 0 0.602759 10.240434 12.678925 41 1 0 1.259857 9.370014 10.458562 42 1 0 4.745236 8.537394 5.020335 43 1 0 5.056992 6.840058 5.455619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061400 0.000000 3 F 5.645027 5.429254 0.000000 4 O 2.784211 4.932395 4.220820 0.000000 5 H 2.780630 4.443758 4.555197 0.964812 0.000000 6 N 6.844382 5.183655 5.417753 4.155318 4.673475 7 N 6.499656 5.211783 3.444952 4.008933 4.628682 8 N 5.327635 5.309038 3.604992 2.867282 3.621148 9 N 2.596559 7.624427 4.730256 4.191071 4.235417 10 N 9.324325 14.572562 11.555862 11.686225 11.591438 11 C 7.251178 5.110059 4.642782 4.574252 5.106150 12 C 5.598210 5.280065 4.839565 3.007005 3.667639 13 C 4.273570 5.769322 2.962034 2.344149 3.189730 14 C 3.321357 4.900119 2.834032 1.408634 1.950346 15 C 4.515071 3.609878 2.357350 2.456710 2.515622 16 C 5.021645 2.342413 3.625211 2.776888 2.478484 17 C 6.308399 1.345884 4.084860 4.159591 3.808999 18 C 7.042512 2.369018 3.624461 5.046844 4.811234 19 C 6.698355 3.614244 2.370423 4.869081 4.825962 20 C 5.531790 4.065521 1.370758 3.753574 3.869402 21 C 2.805791 5.808306 2.856878 2.389978 2.684930 22 C 1.767684 6.648110 4.167694 2.855956 2.967694 23 C 1.683940 8.378199 6.582267 4.419308 4.346308 24 C 2.555932 8.518808 6.050608 4.884168 4.850337 25 C 3.983919 9.739958 7.053194 6.339978 6.281834 26 C 4.668497 10.808040 8.402861 7.281491 7.189837 27 C 6.043543 11.980151 9.415928 8.618157 8.518565 28 C 6.746620 12.189016 9.271729 9.107839 9.025414 29 C 6.300377 11.259231 8.072048 8.381725 8.327965 30 C 4.995661 10.007330 6.871794 7.002019 6.964622 31 C 8.168895 13.495506 10.515161 10.530644 10.440655 32 H 8.279961 5.354393 5.189030 5.585655 6.052766 33 H 5.063351 5.665226 5.461226 2.689054 3.346024 34 H 4.731078 2.552091 4.517681 2.432072 1.978195 35 H 8.028261 2.585221 4.534033 6.084226 5.785498 36 H 3.750321 6.099829 2.194328 3.367951 3.644612 37 H 2.414783 9.142749 7.646033 5.189886 5.071804 38 H 4.376775 10.838742 8.782624 7.122118 7.016993 39 H 6.727282 12.830958 10.437945 9.398330 9.282550 40 H 7.132943 11.617390 8.206394 9.012354 8.971447 41 H 4.948443 9.342731 5.934935 6.573761 6.569005 42 H 4.906915 6.217459 2.327469 3.293061 4.057094 43 H 3.944109 6.634430 3.887772 2.489784 3.438074 6 7 8 9 10 6 N 0.000000 7 N 2.258370 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878178 6.031087 0.000000 10 N 15.535088 14.285404 13.525350 7.583705 0.000000 11 C 1.357401 1.316938 2.077489 7.941699 15.441558 12 C 1.316937 2.205162 1.344652 6.799748 14.336596 13 C 3.584749 2.424092 1.438577 4.690158 12.118490 14 C 4.257229 3.344783 2.455038 3.765490 11.340353 15 C 4.250781 3.179459 2.853110 4.621755 12.013120 16 C 4.128962 3.707499 3.435525 5.555889 12.865238 17 C 4.739482 4.269673 4.386696 6.596387 13.653375 18 C 5.442756 4.455827 4.869032 6.835599 13.626817 19 C 5.496161 3.992879 4.448834 6.124686 12.862986 20 C 4.920904 3.306773 3.458133 5.023973 12.074688 21 C 5.697212 4.539467 3.750745 2.372509 9.903792 22 C 6.706237 5.797478 4.853107 1.337956 8.877898 23 C 8.483331 7.956750 6.840779 2.298984 7.750850 24 C 8.862134 7.982515 7.015895 1.337236 6.839944 25 C 10.280799 9.280525 8.375338 2.432201 5.372172 26 C 11.296728 10.455771 9.466777 3.707312 4.818527 27 C 12.609015 11.668505 10.729064 4.845613 3.498969 28 C 12.992472 11.834463 11.018363 5.045459 2.586910 29 C 12.126353 10.815533 10.102156 4.204043 3.501724 30 C 10.758553 9.499745 8.753985 2.822807 4.819816 31 C 14.394056 13.180921 12.398149 6.441800 1.158861 32 H 2.145928 2.092728 3.115864 8.861351 16.314734 33 H 2.145550 3.227011 2.126848 6.626824 14.082082 34 H 3.977156 4.111125 3.583494 5.762978 13.094696 35 H 6.245306 5.346596 5.871733 7.754008 14.288364 36 H 6.177101 4.664128 4.143044 2.547602 9.700060 37 H 9.221222 8.864554 7.693157 3.331043 7.686490 38 H 11.161200 10.527274 9.446358 4.062426 5.616076 39 H 13.418395 12.578624 11.588887 5.805576 3.479034 40 H 12.606881 11.148148 10.544998 4.840409 3.483190 41 H 10.143010 8.741472 8.103963 2.459254 5.636616 42 H 4.201459 2.488774 2.046041 4.767812 11.960920 43 H 4.001979 3.235300 2.078206 4.646476 11.916975 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244045 3.200696 1.544597 0.000000 15 C 3.969648 3.590329 2.541412 1.559870 0.000000 16 C 4.068251 3.706983 3.553288 2.558528 1.394249 17 C 4.464849 4.654799 4.681794 3.822807 2.388312 18 C 4.829442 5.421920 5.065574 4.349001 2.789474 19 C 4.705840 5.310040 4.400143 3.843199 2.413313 20 C 4.257880 4.454660 3.135559 2.574508 1.390434 21 C 5.586404 4.609419 2.504907 1.470089 2.418539 22 C 6.775697 5.522041 3.585299 2.558310 3.597339 23 C 8.810221 7.226361 5.645924 4.717364 5.816137 24 C 8.980093 7.635342 5.698155 4.777196 5.733547 25 C 10.333734 9.060099 7.016681 6.142638 7.003934 26 C 11.459226 10.042811 8.131836 7.273150 8.208400 27 C 12.714975 11.361635 9.365673 8.529208 9.400280 28 C 12.954628 11.784571 9.624455 8.810890 9.551349 29 C 11.976520 10.966111 8.708462 7.909773 8.544241 30 C 10.638508 9.595855 7.369709 6.539949 7.217720 31 C 14.323014 13.191627 10.995840 10.203599 10.903077 32 H 1.077182 3.124939 4.439164 5.192290 4.710323 33 H 3.142129 1.075977 2.843078 3.315957 3.998915 34 H 4.270103 3.491394 3.787462 2.786790 2.173575 35 H 5.594890 6.364035 6.135845 5.428994 3.869164 36 H 5.832941 5.199587 2.906647 2.184960 2.662872 37 H 9.652966 7.958302 6.555183 5.661019 6.775041 38 H 11.450484 9.888701 8.170365 7.317116 8.344247 39 H 13.592613 12.154186 10.243017 9.413917 10.328711 40 H 12.348775 11.493765 9.159883 8.402482 8.915614 41 H 9.914941 9.036214 6.734849 5.929260 6.484233 42 H 3.737848 3.331765 1.083346 2.174206 2.846756 43 H 4.121499 2.788356 1.088187 2.148313 3.470615 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393504 0.000000 19 C 2.788977 2.384237 1.378535 0.000000 20 C 2.392752 2.719766 2.368839 1.362939 0.000000 21 C 3.541757 4.672926 4.970167 4.255712 2.982606 22 C 4.477674 5.648450 6.065583 5.463708 4.270992 23 C 6.409089 7.601755 8.196490 7.757498 6.631774 24 C 6.519648 7.605320 7.969118 7.362850 6.276779 25 C 7.820468 8.817065 9.060677 8.394202 7.386416 26 C 8.935044 9.967906 10.305262 9.708658 8.692786 27 C 10.156734 11.126707 11.373115 10.733017 9.773917 28 C 10.394795 11.263670 11.339603 10.606163 9.728420 29 C 9.460394 10.265161 10.226495 9.421742 8.585564 30 C 8.139199 9.001264 9.030722 8.243706 7.338591 31 C 11.752306 12.573148 12.587776 11.835180 11.010188 32 H 4.711205 4.820907 5.014533 4.970363 4.786050 33 H 4.038444 5.139217 6.064686 6.009276 5.066500 34 H 1.079177 2.124750 3.390978 3.866557 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370459 36 H 3.944001 4.856326 4.844021 3.893363 2.680817 37 H 7.262584 8.460792 9.133966 8.766027 7.656213 38 H 8.974829 10.075907 10.551286 10.042994 8.984584 39 H 11.033720 12.027670 12.334405 11.736927 10.766981 40 H 9.877135 10.584409 10.405828 9.537277 8.792079 41 H 7.477823 8.271787 8.187993 7.327412 6.460658 42 H 4.063705 5.011428 5.099784 4.184250 2.939018 43 H 4.395954 5.620862 6.103187 5.460386 4.164925 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784860 2.419598 0.000000 24 C 3.522024 2.220175 1.397834 0.000000 25 C 4.796046 3.598172 2.547543 1.468014 0.000000 26 C 6.010457 4.719319 3.011774 2.500729 1.397178 27 C 7.205016 5.973159 4.392905 3.766477 2.413976 28 C 7.397023 6.315748 5.203006 4.253064 2.785264 29 C 6.454877 5.534887 4.956618 3.746843 2.414286 30 C 5.092365 4.154118 3.784284 2.471717 1.397916 31 C 8.775004 7.728047 6.605790 5.681092 4.213312 32 H 6.493455 7.732356 9.825941 9.944632 11.274393 33 H 4.644015 5.315286 6.714474 7.299629 8.749046 34 H 3.870535 4.583458 6.219715 6.559745 7.924899 35 H 6.000111 7.053469 9.130974 8.871219 9.900893 36 H 1.080615 2.084952 4.448919 3.860594 4.914486 37 H 4.827793 3.478534 1.077197 2.227838 2.931297 38 H 6.191051 4.831543 2.704730 2.735677 2.158687 39 H 8.137433 6.859310 5.045371 4.639825 3.394119 40 H 6.934150 6.174695 5.898708 4.612131 3.394926 41 H 4.461768 3.764198 4.055200 2.659209 2.141463 42 H 2.690028 3.883681 6.084153 5.897215 7.090272 43 H 2.824687 3.557181 5.283749 5.475834 6.797049 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422923 1.397959 0.000000 30 C 2.411842 2.784217 2.403189 1.381502 0.000000 31 C 3.708231 2.445213 1.428049 2.447207 3.708840 32 H 12.433708 13.669892 13.855809 12.831343 11.510483 33 H 9.619296 10.968786 11.509245 10.800001 9.427954 34 H 8.924555 10.201589 10.579980 9.758821 8.417839 35 H 11.140995 12.162632 12.076093 10.946901 9.806324 36 H 6.237843 7.306334 7.293495 6.203939 4.908269 37 H 2.876027 4.206239 5.250978 5.289529 4.302837 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288219 9.436550 9.547699 8.533191 7.248815 43 H 7.799580 9.052589 9.415932 8.609903 7.284258 31 32 33 34 35 31 C 0.000000 32 H 15.207854 0.000000 33 H 12.928801 4.153570 0.000000 34 H 11.964348 4.994231 3.572065 0.000000 35 H 13.280505 5.614178 7.027087 4.251233 0.000000 36 H 8.608948 6.639798 5.408613 4.507402 5.821528 37 H 6.581285 10.686169 7.341740 6.964678 10.052478 38 H 4.567736 12.459288 9.360122 8.835139 11.415576 39 H 2.664615 14.568424 11.695894 11.010617 13.124830 40 H 2.667202 13.149480 11.415254 10.275613 11.068313 41 H 4.584696 10.739303 8.978295 7.870166 8.950807 42 H 10.869871 4.577121 3.827891 4.524855 6.133986 43 H 10.791500 5.146398 2.780896 4.434260 7.180138 36 37 38 39 40 36 H 0.000000 37 H 5.523245 0.000000 38 H 6.589912 2.204808 0.000000 39 H 8.304150 4.648186 2.447511 0.000000 40 H 6.526454 6.310845 4.945002 4.290606 0.000000 41 H 4.100052 4.783138 4.286676 4.943769 2.473746 42 H 2.673125 7.055204 8.455032 10.365356 8.872117 43 H 3.378781 6.106305 7.748861 9.869310 9.142149 41 42 43 41 H 0.000000 42 H 6.512714 0.000000 43 H 6.771141 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356218 0.0584772 0.0557155 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7701946471 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7349824698 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= -0.000039 0.000021 -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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3042. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3202 1100. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2963 851. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000580 -0.000000352 -0.000000475 2 9 -0.000001685 0.000001645 0.000000790 3 9 0.000000491 0.000000142 0.000000188 4 8 -0.000001326 0.000000063 -0.000000168 5 1 -0.000000984 0.000000393 -0.000000181 6 7 -0.000002925 -0.000000171 -0.000000628 7 7 -0.000000660 -0.000000369 -0.000000901 8 7 -0.000001729 -0.000000356 -0.000000554 9 7 0.000000560 -0.000000314 0.000000145 10 7 0.000003222 -0.000000351 0.000001019 11 6 -0.000001463 0.000000012 -0.000000985 12 6 -0.000000851 -0.000000742 -0.000001295 13 6 -0.000000940 -0.000000540 -0.000000969 14 6 -0.000000321 -0.000000250 -0.000000274 15 6 -0.000000898 0.000000891 0.000000000 16 6 -0.000001128 0.000000755 0.000000352 17 6 -0.000001411 0.000000944 0.000000362 18 6 -0.000000713 0.000001312 0.000000797 19 6 -0.000000038 0.000000953 0.000000714 20 6 -0.000000640 0.000000022 0.000000010 21 6 -0.000000188 -0.000000127 0.000000188 22 6 0.000000026 0.000000155 -0.000000260 23 6 0.000000059 -0.000000067 0.000000084 24 6 0.000000626 -0.000000241 -0.000000224 25 6 0.000001114 -0.000000393 0.000000373 26 6 0.000001194 -0.000000335 0.000000153 27 6 0.000001725 -0.000000520 0.000000356 28 6 0.000002177 -0.000000168 0.000000770 29 6 0.000002305 -0.000000235 0.000000519 30 6 0.000001694 -0.000000112 0.000000554 31 6 0.000002984 -0.000000554 0.000000554 32 1 -0.000001800 -0.000000080 -0.000000744 33 1 -0.000001886 -0.000000326 -0.000001068 34 1 -0.000001531 0.000000865 0.000000079 35 1 -0.000000740 0.000001506 0.000001001 36 1 0.000000434 -0.000000222 -0.000000042 37 1 -0.000000093 -0.000000187 -0.000000273 38 1 0.000000760 -0.000000305 0.000000024 39 1 0.000001732 -0.000000407 0.000000277 40 1 0.000002691 -0.000000267 0.000000833 41 1 0.000001707 -0.000000201 0.000000539 42 1 -0.000000246 -0.000000689 -0.000000630 43 1 -0.000000724 -0.000000775 -0.000001009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003222 RMS 0.000000967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000439 RMS 0.000000098 Search for a local minimum. Step number 26 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 26 DE= -6.82D-12 DEPred=-2.30D-11 R= 2.96D-01 Trust test= 2.96D-01 RLast= 1.27D-04 DXMaxT set to 8.06D-02 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 1 0 -1 1 0 Eigenvalues --- 0.00103 0.00402 0.00589 0.00642 0.01131 Eigenvalues --- 0.01185 0.01375 0.01556 0.01612 0.01839 Eigenvalues --- 0.01866 0.01922 0.01949 0.02079 0.02118 Eigenvalues --- 0.02123 0.02180 0.02183 0.02188 0.02224 Eigenvalues --- 0.02226 0.02241 0.02253 0.02258 0.02282 Eigenvalues --- 0.02299 0.02353 0.02456 0.02494 0.02529 Eigenvalues --- 0.02591 0.03310 0.03691 0.04711 0.05321 Eigenvalues --- 0.05560 0.06428 0.06557 0.07056 0.07532 Eigenvalues --- 0.07925 0.08225 0.09247 0.12167 0.12791 Eigenvalues --- 0.15580 0.15885 0.15930 0.15979 0.16002 Eigenvalues --- 0.16003 0.16008 0.16022 0.16068 0.16131 Eigenvalues --- 0.16258 0.16923 0.19910 0.21859 0.22045 Eigenvalues --- 0.22790 0.23026 0.23353 0.23644 0.23864 Eigenvalues --- 0.23970 0.24257 0.24766 0.24938 0.25053 Eigenvalues --- 0.25088 0.25490 0.25856 0.26031 0.26615 Eigenvalues --- 0.28038 0.29052 0.33159 0.33881 0.34823 Eigenvalues --- 0.34947 0.35466 0.35543 0.35799 0.35864 Eigenvalues --- 0.35874 0.35902 0.35952 0.36090 0.36190 Eigenvalues --- 0.36346 0.36477 0.36870 0.39626 0.40573 Eigenvalues --- 0.41051 0.41568 0.42073 0.42288 0.42960 Eigenvalues --- 0.43761 0.45142 0.45644 0.46172 0.46807 Eigenvalues --- 0.46957 0.47256 0.47374 0.47936 0.49550 Eigenvalues --- 0.50310 0.51995 0.52339 0.52560 0.54235 Eigenvalues --- 0.54560 0.55455 0.55868 0.56288 0.57152 Eigenvalues --- 0.60670 0.67018 1.28935 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.26698353D-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= 1.03353432D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002384 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54102 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91887 -0.00000 0.00000 -0.00000 -0.00000 2.91887 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 -0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 -0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 -0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 -0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 -0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 -0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96104 0.00000 0.00000 0.00000 0.00000 1.96104 A26 1.84797 -0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 -0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 -0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 -0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 -0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 -0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85224 0.00000 0.00000 0.00000 0.00000 -2.85223 D6 -0.77523 0.00000 0.00000 0.00001 0.00001 -0.77522 D7 1.29592 -0.00000 0.00000 0.00000 0.00000 1.29592 D8 0.00368 -0.00000 0.00000 -0.00001 -0.00001 0.00368 D9 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01218 0.00000 0.00000 0.00001 0.00001 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00001 0.00001 -0.01340 D13 -3.03497 0.00000 0.00000 0.00001 0.00001 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01695 -0.00000 0.00000 -0.00001 -0.00001 0.01694 D17 -3.12719 -0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02519 -0.00000 0.00000 -0.00001 -0.00001 3.02518 D19 -0.11894 -0.00000 0.00000 0.00000 0.00000 -0.11894 D20 1.75077 0.00000 0.00000 -0.00000 -0.00000 1.75077 D21 -0.35690 0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44910 0.00000 0.00000 -0.00000 -0.00000 -2.44910 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00001 -0.00001 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21203 0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06800 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20405 0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02857 0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09303 -0.00000 0.00000 -0.00001 -0.00001 0.09302 D46 -3.03092 -0.00000 0.00000 -0.00001 -0.00001 -3.03093 D47 -1.96713 -0.00000 0.00000 -0.00001 -0.00001 -1.96714 D48 1.19210 -0.00000 0.00000 -0.00001 -0.00001 1.19210 D49 2.22214 -0.00000 0.00000 -0.00001 -0.00001 2.22213 D50 -0.90182 -0.00000 0.00000 -0.00001 -0.00001 -0.90182 D51 -3.08242 0.00000 0.00000 0.00000 0.00000 -3.08242 D52 -0.00915 0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06180 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 -0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09217 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10758 0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 -0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13529 -0.00000 0.00000 -0.00000 -0.00000 3.13529 D77 -3.12907 -0.00000 0.00000 -0.00000 -0.00000 -3.12907 D78 0.00169 0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07767 -0.00000 0.00000 -0.00003 -0.00003 -3.07771 D80 0.06460 -0.00000 0.00000 -0.00003 -0.00003 0.06456 D81 0.07533 -0.00000 0.00000 -0.00004 -0.00004 0.07530 D82 -3.06558 -0.00000 0.00000 -0.00004 -0.00004 -3.06562 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 0.00000 0.00000 -0.00000 -0.00000 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 -0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 -0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.677435D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233978 5.336065 7.763115 2 9 0 -0.209395 7.358264 1.454089 3 9 0 3.029534 10.099842 4.840810 4 8 0 2.783127 5.893665 5.091163 5 1 0 1.838041 5.707569 5.036014 6 7 0 4.851979 6.240118 1.504174 7 7 0 4.808768 8.241241 2.550056 8 7 0 4.710838 7.232911 3.444448 9 7 0 1.916303 7.709221 8.767770 10 7 0 -0.156702 9.187809 15.911230 11 6 0 4.895036 7.593335 1.406771 12 6 0 4.725929 6.052029 2.801502 13 6 0 4.463362 7.507987 4.834626 14 6 0 2.973934 7.286571 5.178662 15 6 0 2.074382 8.054477 4.161646 16 6 0 1.282074 7.344778 3.260254 17 6 0 0.549353 8.050798 2.323629 18 6 0 0.525394 9.443957 2.303920 19 6 0 1.347027 10.131582 3.171359 20 6 0 2.119869 9.440128 4.055785 21 6 0 2.621971 7.813806 6.505051 22 6 0 2.249851 7.098283 7.625129 23 6 0 1.780215 5.496557 9.376805 24 6 0 1.658577 6.838349 9.749278 25 6 0 1.271828 7.320940 11.080667 26 6 0 1.069379 6.441026 12.146908 27 6 0 0.701798 6.917127 13.391355 28 6 0 0.532266 8.290731 13.584714 29 6 0 0.734627 9.179572 12.524855 30 6 0 1.101648 8.693342 11.284926 31 6 0 0.152080 8.786247 14.868944 32 1 0 4.999136 8.114563 0.469859 33 1 0 4.645948 5.110886 3.316844 34 1 0 1.267086 6.266241 3.226278 35 1 0 -0.180099 9.936441 1.642529 36 1 0 2.637948 8.887361 6.627327 37 1 0 1.614075 4.623521 9.985541 38 1 0 1.201859 5.376795 12.016260 39 1 0 0.546983 6.233936 14.213247 40 1 0 0.602824 10.240441 12.678939 41 1 0 1.259925 9.370020 10.458578 42 1 0 4.745238 8.537403 5.020330 43 1 0 5.057004 6.840068 5.455613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061386 0.000000 3 F 5.645029 5.429254 0.000000 4 O 2.784207 4.932398 4.220819 0.000000 5 H 2.780623 4.443757 4.555197 0.964812 0.000000 6 N 6.844383 5.183654 5.417741 4.155318 4.673470 7 N 6.499660 5.211790 3.444942 4.008935 4.628682 8 N 5.327640 5.309043 3.604983 2.867284 3.621148 9 N 2.596559 7.624415 4.730261 4.191069 4.235415 10 N 9.324326 14.572540 11.555868 11.686223 11.591436 11 C 7.251180 5.110060 4.642769 4.574252 5.106147 12 C 5.598217 5.280076 4.839559 3.007010 3.667642 13 C 4.273576 5.769324 2.962028 2.344149 3.189729 14 C 3.321356 4.900120 2.834031 1.408634 1.950346 15 C 4.515065 3.609878 2.357350 2.456711 2.515622 16 C 5.021634 2.342412 3.625210 2.776890 2.478483 17 C 6.308388 1.345884 4.084860 4.159593 3.808999 18 C 7.042503 2.369018 3.624460 5.046846 4.811234 19 C 6.698350 3.614244 2.370423 4.869083 4.825963 20 C 5.531786 4.065521 1.370758 3.753574 3.869402 21 C 2.805791 5.808302 2.856880 2.389977 2.684930 22 C 1.767684 6.648099 4.167696 2.855954 2.967691 23 C 1.683940 8.378183 6.582270 4.419305 4.346302 24 C 2.555932 8.518791 6.050613 4.884166 4.850333 25 C 3.983919 9.739939 7.053200 6.339976 6.281830 26 C 4.668498 10.808005 8.402869 7.281488 7.189827 27 C 6.043543 11.980117 9.415935 8.618154 8.518556 28 C 6.746620 12.188996 9.271736 9.107838 9.025411 29 C 6.300378 11.259227 8.072052 8.381724 8.327968 30 C 4.995661 10.007329 6.871798 7.002018 6.964626 31 C 8.168895 13.495485 10.515167 10.530642 10.440652 32 H 8.279960 5.354391 5.189016 5.585655 6.052761 33 H 5.063361 5.665238 5.461223 2.689061 3.346030 34 H 4.731067 2.552091 4.517681 2.432075 1.978193 35 H 8.028251 2.585221 4.534032 6.084228 5.785498 36 H 3.750322 6.099827 2.194332 3.367951 3.644613 37 H 2.414782 9.142731 7.646036 5.189882 5.071798 38 H 4.376776 10.838695 8.782633 7.122115 7.016977 39 H 6.727282 12.830914 10.437953 9.398327 9.282538 40 H 7.132944 11.617397 8.206397 9.012354 8.971454 41 H 4.948444 9.342746 5.934937 6.573761 6.569016 42 H 4.906920 6.217462 2.327463 3.293060 4.057093 43 H 3.944119 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878180 6.031090 0.000000 10 N 15.535090 14.285406 13.525354 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441558 12 C 1.316937 2.205162 1.344653 6.799753 14.336603 13 C 3.584748 2.424093 1.438577 4.690163 12.118496 14 C 4.257226 3.344784 2.455038 3.765490 11.340353 15 C 4.250776 3.179460 2.853111 4.621749 12.013113 16 C 4.128960 3.707505 3.435529 5.555880 12.865226 17 C 4.739479 4.269678 4.386700 6.596377 13.653359 18 C 5.442749 4.455828 4.869032 6.835590 13.626802 19 C 5.496152 3.992876 4.448831 6.124682 12.862978 20 C 4.920895 3.306770 3.458130 5.023971 12.074684 21 C 5.697209 4.539467 3.750746 2.372510 9.903792 22 C 6.706236 5.797480 4.853110 1.337956 8.877898 23 C 8.483333 7.956754 6.840785 2.298984 7.750851 24 C 8.862135 7.982519 7.015900 1.337236 6.839945 25 C 10.280801 9.280529 8.375343 2.432201 5.372172 26 C 11.296734 10.455782 9.466790 3.707313 4.818527 27 C 12.609021 11.668515 10.729076 4.845613 3.498969 28 C 12.992474 11.834466 11.018368 5.045460 2.586909 29 C 12.126350 10.815530 10.102154 4.204043 3.501724 30 C 10.758550 9.499741 8.753982 2.822806 4.819816 31 C 14.394057 13.180924 12.398154 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861348 16.314731 33 H 2.145550 3.227011 2.126848 6.626831 14.082091 34 H 3.977158 4.111133 3.583501 5.762968 13.094683 35 H 6.245299 5.346597 5.871734 7.753998 14.288346 36 H 6.177097 4.664126 4.143042 2.547603 9.700061 37 H 9.221224 8.864558 7.693162 3.331043 7.686492 38 H 11.161211 10.527291 9.446378 4.062429 5.616076 39 H 13.418404 12.578637 11.588903 5.805577 3.479034 40 H 12.606874 11.148140 10.544991 4.840408 3.483190 41 H 10.143002 8.741461 8.103953 2.459252 5.636616 42 H 4.201459 2.488774 2.046041 4.767816 11.960926 43 H 4.001979 3.235300 2.078205 4.646484 11.916986 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244043 3.200699 1.544597 0.000000 15 C 3.969645 3.590334 2.541412 1.559870 0.000000 16 C 4.068252 3.706992 3.553290 2.558529 1.394249 17 C 4.464847 4.654807 4.681796 3.822807 2.388312 18 C 4.829436 5.421924 5.065574 4.349001 2.789474 19 C 4.705830 5.310041 4.400142 3.843200 2.413313 20 C 4.257872 4.454660 3.135557 2.574508 1.390434 21 C 5.586402 4.609423 2.504908 1.470089 2.418537 22 C 6.775696 5.522046 3.585303 2.558310 3.597334 23 C 8.810223 7.226368 5.645930 4.717364 5.816131 24 C 8.980095 7.635349 5.698161 4.777196 5.733541 25 C 10.333736 9.060106 7.016687 6.142638 7.003928 26 C 11.459233 10.042823 8.131851 7.273151 8.208390 27 C 12.714981 11.361647 9.365687 8.529209 9.400270 28 C 12.954629 11.784578 9.624461 8.810890 9.551342 29 C 11.976516 10.966112 8.708460 7.909772 8.544240 30 C 10.638503 9.595855 7.369706 6.539948 7.217720 31 C 14.323015 13.191634 10.995846 10.203600 10.903071 32 H 1.077182 3.124940 4.439164 5.192287 4.710318 33 H 3.142130 1.075977 2.843078 3.315961 3.998921 34 H 4.270106 3.491407 3.787465 2.786792 2.173575 35 H 5.594884 6.364039 6.135846 5.428994 3.869164 36 H 5.832937 5.199588 2.906646 2.184959 2.662871 37 H 9.652968 7.958309 6.555189 5.661019 6.775034 38 H 11.450496 9.888720 8.170388 7.317119 8.344233 39 H 13.592622 12.154202 10.243035 9.413919 10.328698 40 H 12.348766 11.493762 9.159875 8.402480 8.915616 41 H 9.914931 9.036209 6.734836 5.929258 6.484238 42 H 3.737848 3.331765 1.083346 2.174205 2.846757 43 H 4.121500 2.788355 1.088187 2.148312 3.470615 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393504 0.000000 19 C 2.788977 2.384238 1.378535 0.000000 20 C 2.392752 2.719766 2.368839 1.362939 0.000000 21 C 3.541754 4.672923 4.970164 4.255710 2.982605 22 C 4.477666 5.648441 6.065575 5.463704 4.270989 23 C 6.409077 7.601742 8.196478 7.757491 6.631770 24 C 6.519637 7.605306 7.969106 7.362844 6.276775 25 C 7.820456 8.817050 9.060664 8.394195 7.386413 26 C 8.935023 9.967879 10.305237 9.708644 8.692779 27 C 10.156713 11.126680 11.373091 10.733003 9.773910 28 C 10.394783 11.263654 11.339589 10.606155 9.728416 29 C 9.460391 10.265158 10.226494 9.421742 8.585565 30 C 8.139198 9.001263 9.030723 8.243707 7.338592 31 C 11.752293 12.573132 12.587762 11.835172 11.010184 32 H 4.711202 4.820902 5.014523 4.970349 4.786039 33 H 4.038455 5.139226 6.064692 6.009279 5.066502 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.944000 4.856324 4.844020 3.893363 2.680818 37 H 7.262572 8.460778 9.133954 8.766021 7.656209 38 H 8.974800 10.075870 10.551254 10.042975 8.984574 39 H 11.033694 12.027636 12.334374 11.736908 10.766972 40 H 9.877139 10.584416 10.405835 9.537283 8.792082 41 H 7.477832 8.271799 8.188006 7.327423 6.460664 42 H 4.063708 5.011430 5.099785 4.184249 2.939017 43 H 4.395956 5.620864 6.103187 5.460385 4.164924 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220176 1.397833 0.000000 25 C 4.796046 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719320 3.011774 2.500729 1.397178 27 C 7.205017 5.973160 4.392905 3.766477 2.413976 28 C 7.397023 6.315748 5.203007 4.253064 2.785265 29 C 6.454876 5.534887 4.956619 3.746843 2.414286 30 C 5.092364 4.154118 3.784285 2.471717 1.397916 31 C 8.775004 7.728047 6.605790 5.681092 4.213312 32 H 6.493452 7.732353 9.825941 9.944631 11.274392 33 H 4.644020 5.315294 6.714484 7.299638 8.749055 34 H 3.870533 4.583450 6.219702 6.559733 7.924887 35 H 6.000109 7.053461 9.130961 8.871206 9.900878 36 H 1.080615 2.084953 4.448920 3.860596 4.914488 37 H 4.827792 3.478534 1.077196 2.227838 2.931298 38 H 6.191055 4.831546 2.704729 2.735678 2.158688 39 H 8.137436 6.859312 5.045370 4.639825 3.394119 40 H 6.934148 6.174694 5.898710 4.612131 3.394926 41 H 4.461765 3.764197 4.055201 2.659209 2.141463 42 H 2.690028 3.883684 6.084159 5.897221 7.090278 43 H 2.824689 3.557188 5.283760 5.475845 6.797060 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422923 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428049 2.447207 3.708840 32 H 12.433712 13.669895 13.855807 12.831337 11.510477 33 H 9.619311 10.968801 11.509255 10.800004 9.427957 34 H 8.924532 10.201568 10.579967 9.758818 8.417838 35 H 11.140965 12.162603 12.076076 10.946899 9.806324 36 H 6.237847 7.306338 7.293497 6.203938 4.908267 37 H 2.876027 4.206239 5.250980 5.289532 4.302840 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288236 9.436565 9.547704 8.533187 7.248809 43 H 7.799604 9.052611 9.415942 8.609901 7.284254 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928810 4.153570 0.000000 34 H 11.964335 4.994231 3.572080 0.000000 35 H 13.280487 5.614167 7.027094 4.251233 0.000000 36 H 8.608949 6.639792 5.408616 4.507401 5.821526 37 H 6.581287 10.686169 7.341749 6.964665 10.052464 38 H 4.567735 12.459296 9.360143 8.835108 11.415537 39 H 2.664615 14.568430 11.695912 11.010590 13.124792 40 H 2.667203 13.149470 11.415253 10.275617 11.068322 41 H 4.584696 10.739292 8.978293 7.870175 8.950823 42 H 10.869877 4.577122 3.827890 4.524858 6.133987 43 H 10.791510 5.146399 2.780894 4.434263 7.180138 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589918 2.204805 0.000000 39 H 8.304155 4.648185 2.447511 0.000000 40 H 6.526451 6.310849 4.945001 4.290606 0.000000 41 H 4.100048 4.783142 4.286676 4.943769 2.473745 42 H 2.673123 7.055209 8.455059 10.365377 8.872104 43 H 3.378780 6.106316 7.748897 9.869339 9.142139 41 42 43 41 H 0.000000 42 H 6.512696 0.000000 43 H 6.771125 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356216 0.0584772 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7704505867 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7352384056 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= 0.000029 -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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 556. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2340 1484. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 556. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2480 1691. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000472 -0.000000332 -0.000000348 2 9 -0.000001687 0.000001657 0.000000786 3 9 0.000000322 0.000000150 0.000000228 4 8 -0.000001309 0.000000097 -0.000000490 5 1 -0.000001162 0.000000335 -0.000000235 6 7 -0.000001599 -0.000000378 -0.000000819 7 7 -0.000001639 -0.000000378 -0.000000748 8 7 -0.000000456 -0.000000336 -0.000000471 9 7 0.000000579 -0.000000203 0.000000072 10 7 0.000003255 -0.000000396 0.000000956 11 6 -0.000001676 -0.000000221 -0.000000750 12 6 -0.000002666 -0.000000244 -0.000001468 13 6 -0.000000541 -0.000000446 -0.000000912 14 6 -0.000000296 -0.000000264 -0.000000190 15 6 -0.000000845 0.000000636 -0.000000061 16 6 -0.000001199 0.000000730 0.000000319 17 6 -0.000001285 0.000001009 0.000000406 18 6 -0.000000732 0.000001314 0.000000815 19 6 -0.000000156 0.000000783 0.000000673 20 6 -0.000000348 0.000000270 0.000000039 21 6 -0.000000131 -0.000000087 0.000000057 22 6 -0.000000011 0.000000067 -0.000000068 23 6 -0.000000063 -0.000000130 -0.000000089 24 6 0.000000669 -0.000000212 -0.000000123 25 6 0.000001172 -0.000000314 0.000000299 26 6 0.000001188 -0.000000337 0.000000179 27 6 0.000001743 -0.000000407 0.000000360 28 6 0.000002218 -0.000000262 0.000000682 29 6 0.000002258 -0.000000278 0.000000582 30 6 0.000001692 -0.000000152 0.000000527 31 6 0.000002919 -0.000000455 0.000000669 32 1 -0.000001750 -0.000000121 -0.000000758 33 1 -0.000001948 -0.000000364 -0.000001068 34 1 -0.000001545 0.000000821 0.000000139 35 1 -0.000000755 0.000001526 0.000001015 36 1 0.000000417 -0.000000152 0.000000003 37 1 -0.000000109 -0.000000234 -0.000000243 38 1 0.000000784 -0.000000354 0.000000001 39 1 0.000001747 -0.000000415 0.000000287 40 1 0.000002679 -0.000000256 0.000000833 41 1 0.000001697 -0.000000183 0.000000507 42 1 -0.000000212 -0.000000688 -0.000000625 43 1 -0.000000747 -0.000000794 -0.000000964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003255 RMS 0.000000959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000386 RMS 0.000000074 Search for a local minimum. Step number 27 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 27 DE= -3.87D-11 DEPred=-1.68D-11 R= 2.30D+00 Trust test= 2.30D+00 RLast= 7.75D-05 DXMaxT set to 8.06D-02 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 1 0 -1 1 0 Eigenvalues --- 0.00110 0.00386 0.00567 0.00635 0.01126 Eigenvalues --- 0.01181 0.01374 0.01551 0.01612 0.01839 Eigenvalues --- 0.01866 0.01907 0.01925 0.02079 0.02119 Eigenvalues --- 0.02123 0.02173 0.02182 0.02188 0.02224 Eigenvalues --- 0.02226 0.02239 0.02253 0.02258 0.02289 Eigenvalues --- 0.02297 0.02353 0.02457 0.02496 0.02527 Eigenvalues --- 0.02594 0.03493 0.03686 0.04758 0.05320 Eigenvalues --- 0.05560 0.06419 0.06521 0.06968 0.07514 Eigenvalues --- 0.07942 0.08226 0.09247 0.12176 0.12789 Eigenvalues --- 0.15608 0.15867 0.15935 0.15979 0.16002 Eigenvalues --- 0.16002 0.16007 0.16020 0.16080 0.16132 Eigenvalues --- 0.16268 0.16921 0.19903 0.21814 0.22048 Eigenvalues --- 0.22872 0.23032 0.23322 0.23641 0.23868 Eigenvalues --- 0.23952 0.24238 0.24792 0.24931 0.25042 Eigenvalues --- 0.25102 0.25555 0.25855 0.26048 0.26596 Eigenvalues --- 0.28056 0.29147 0.33097 0.34053 0.34841 Eigenvalues --- 0.34954 0.35465 0.35542 0.35801 0.35867 Eigenvalues --- 0.35873 0.35903 0.35953 0.36093 0.36188 Eigenvalues --- 0.36343 0.36501 0.36835 0.39367 0.40620 Eigenvalues --- 0.41044 0.41517 0.42131 0.42306 0.42961 Eigenvalues --- 0.43756 0.45160 0.45641 0.46176 0.46795 Eigenvalues --- 0.46922 0.47262 0.47362 0.47936 0.49550 Eigenvalues --- 0.50306 0.52064 0.52345 0.52575 0.54250 Eigenvalues --- 0.54630 0.55419 0.55682 0.56074 0.57118 Eigenvalues --- 0.60783 0.67169 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-8.69659818D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.09669844D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002786 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 -0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 -0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91887 -0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 -0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 -0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 -0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 -0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 -0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 -0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 -0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 -0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 -0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 -0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96104 0.00000 0.00000 0.00000 0.00000 1.96104 A26 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 -0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 -0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 -0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 -0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 -0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 -0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 -0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 -0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 -0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13431 D5 -2.85223 0.00000 0.00000 0.00001 0.00001 -2.85223 D6 -0.77522 0.00000 0.00000 0.00001 0.00001 -0.77522 D7 1.29592 -0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00001 -0.00001 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00001 -0.00001 -0.01340 D13 -3.03496 -0.00000 0.00000 -0.00000 -0.00000 -3.03497 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00001 0.00001 0.01695 D17 -3.12719 0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 0.00000 0.00000 0.00001 0.00001 3.02519 D19 -0.11894 -0.00000 0.00000 -0.00000 -0.00000 -0.11894 D20 1.75077 -0.00000 0.00000 -0.00000 -0.00000 1.75077 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44910 -0.00000 0.00000 -0.00000 -0.00000 -2.44910 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24491 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93061 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09302 0.00000 0.00000 -0.00000 -0.00000 0.09302 D46 -3.03093 0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96714 0.00000 0.00000 -0.00001 -0.00001 -1.96714 D48 1.19210 0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22213 -0.00000 0.00000 -0.00001 -0.00001 2.22212 D50 -0.90182 -0.00000 0.00000 -0.00000 -0.00000 -0.90182 D51 -3.08242 0.00000 0.00000 -0.00000 -0.00000 -3.08242 D52 -0.00915 0.00000 0.00000 -0.00000 -0.00000 -0.00916 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06180 -0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 0.00000 0.00000 0.09731 D65 0.09893 -0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13529 0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 0.00000 0.00000 0.00001 0.00001 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07771 0.00000 0.00000 0.00005 0.00005 -3.07766 D80 0.06456 0.00000 0.00000 0.00005 0.00005 0.06461 D81 0.07530 0.00000 0.00000 0.00005 0.00005 0.07535 D82 -3.06562 0.00000 0.00000 0.00005 0.00005 -3.06557 D83 -3.13838 -0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 -0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.444139D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233968 5.336063 7.763113 2 9 0 -0.209404 7.358287 1.454102 3 9 0 3.029556 10.099840 4.840815 4 8 0 2.783124 5.893664 5.091160 5 1 0 1.838036 5.707574 5.036008 6 7 0 4.851975 6.240107 1.504170 7 7 0 4.808769 8.241230 2.550053 8 7 0 4.710839 7.232900 3.444445 9 7 0 1.916307 7.709221 8.767769 10 7 0 -0.156709 9.187808 15.911226 11 6 0 4.895037 7.593324 1.406768 12 6 0 4.725919 6.052018 2.801496 13 6 0 4.463368 7.507976 4.834623 14 6 0 2.973940 7.286568 5.178662 15 6 0 2.074389 8.054482 4.161651 16 6 0 1.282073 7.344789 3.260261 17 6 0 0.549353 8.050815 2.323639 18 6 0 0.525402 9.443974 2.303934 19 6 0 1.347043 10.131593 3.171370 20 6 0 2.119885 9.440133 4.055791 21 6 0 2.621981 7.813803 6.505052 22 6 0 2.249853 7.098282 7.625129 23 6 0 1.780202 5.496557 9.376802 24 6 0 1.658574 6.838349 9.749276 25 6 0 1.271826 7.320941 11.080664 26 6 0 1.069423 6.441031 12.146918 27 6 0 0.701842 6.917132 13.391364 28 6 0 0.532261 8.290731 13.584711 29 6 0 0.734576 9.179569 12.524839 30 6 0 1.101598 8.693339 11.284911 31 6 0 0.152074 8.786246 14.868940 32 1 0 4.999140 8.114553 0.469856 33 1 0 4.645932 5.110875 3.316838 34 1 0 1.267078 6.266252 3.226284 35 1 0 -0.180091 9.936463 1.642546 36 1 0 2.637966 8.887358 6.627330 37 1 0 1.614051 4.623522 9.985536 38 1 0 1.201945 5.376803 12.016279 39 1 0 0.547064 6.233944 14.213267 40 1 0 0.602735 10.240434 12.678914 41 1 0 1.259840 9.370014 10.458554 42 1 0 4.745252 8.537390 5.020328 43 1 0 5.057008 6.840053 5.455607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061379 0.000000 3 F 5.645029 5.429254 0.000000 4 O 2.784209 4.932396 4.220820 0.000000 5 H 2.780626 4.443750 4.555198 0.964812 0.000000 6 N 6.844386 5.183665 5.417744 4.155318 4.673467 7 N 6.499661 5.211790 3.444941 4.008932 4.628676 8 N 5.327642 5.309046 3.604984 2.867282 3.621144 9 N 2.596559 7.624404 4.730260 4.191071 4.235417 10 N 9.324325 14.572521 11.555869 11.686224 11.591437 11 C 7.251182 5.110068 4.642770 4.574251 5.106142 12 C 5.598218 5.280077 4.839558 3.007006 3.667635 13 C 4.273579 5.769326 2.962029 2.344149 3.189729 14 C 3.321357 4.900120 2.834032 1.408634 1.950346 15 C 4.515063 3.609878 2.357350 2.456710 2.515619 16 C 5.021629 2.342412 3.625211 2.776889 2.478477 17 C 6.308381 1.345883 4.084860 4.159592 3.808993 18 C 7.042497 2.369018 3.624460 5.046845 4.811229 19 C 6.698346 3.614244 2.370423 4.869082 4.825960 20 C 5.531784 4.065521 1.370758 3.753574 3.869401 21 C 2.805791 5.808299 2.856881 2.389978 2.684933 22 C 1.767684 6.648091 4.167697 2.855955 2.967694 23 C 1.683940 8.378171 6.582271 4.419307 4.346305 24 C 2.555932 8.518779 6.050612 4.884167 4.850336 25 C 3.983919 9.739925 7.053199 6.339977 6.281833 26 C 4.668497 10.808009 8.402866 7.281490 7.189838 27 C 6.043542 11.980118 9.415933 8.618156 8.518565 28 C 6.746619 12.188978 9.271736 9.107838 9.025413 29 C 6.300377 11.259192 8.072055 8.381725 8.327963 30 C 4.995661 10.007292 6.871801 7.002018 6.964620 31 C 8.168894 13.495467 10.515167 10.530643 10.440654 32 H 8.279962 5.354401 5.189018 5.585654 6.052757 33 H 5.063362 5.665238 5.461222 2.689057 3.346023 34 H 4.731061 2.552091 4.517681 2.432073 1.978185 35 H 8.028243 2.585221 4.534032 6.084226 5.785493 36 H 3.750322 6.099825 2.194332 3.367951 3.644616 37 H 2.414783 9.142718 7.646036 5.189885 5.071801 38 H 4.376775 10.838716 8.782627 7.122117 7.016994 39 H 6.727282 12.830927 10.437949 9.398329 9.282551 40 H 7.132943 11.617347 8.206402 9.012354 8.971444 41 H 4.948443 9.342691 5.934942 6.573760 6.569002 42 H 4.906924 6.217464 2.327463 3.293061 4.057093 43 H 3.944125 6.634433 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258370 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970967 6.878180 6.031092 0.000000 10 N 15.535093 14.285410 13.525359 7.583706 0.000000 11 C 1.357401 1.316938 2.077489 7.941700 15.441562 12 C 1.316937 2.205162 1.344653 6.799754 14.336605 13 C 3.584749 2.424092 1.438577 4.690166 12.118502 14 C 4.257228 3.344782 2.455037 3.765490 11.340353 15 C 4.250781 3.179458 2.853112 4.621745 12.013107 16 C 4.128968 3.707504 3.435531 5.555872 12.865214 17 C 4.739488 4.269678 4.386702 6.596367 13.653344 18 C 5.442759 4.455828 4.869034 6.835580 13.626786 19 C 5.496159 3.992875 4.448833 6.124674 12.862968 20 C 4.920900 3.306768 3.458130 5.023966 12.074679 21 C 5.697211 4.539466 3.750746 2.372510 9.903793 22 C 6.706239 5.797480 4.853112 1.337956 8.877898 23 C 8.483336 7.956755 6.840788 2.298984 7.750849 24 C 8.862137 7.982519 7.015902 1.337236 6.839944 25 C 10.280803 9.280530 8.375346 2.432201 5.372172 26 C 11.296732 10.455775 9.466784 3.707312 4.818527 27 C 12.609019 11.668510 10.729071 4.845613 3.498969 28 C 12.992477 11.834468 11.018372 5.045460 2.586909 29 C 12.126358 10.815539 10.102166 4.204044 3.501724 30 C 10.758558 9.499751 8.753994 2.822808 4.819816 31 C 14.394061 13.180927 12.398158 6.441800 1.158861 32 H 2.145928 2.092728 3.115864 8.861350 16.314735 33 H 2.145550 3.227011 2.126848 6.626832 14.082093 34 H 3.977166 4.111132 3.583503 5.762961 13.094672 35 H 6.245310 5.346598 5.871737 7.753986 14.288326 36 H 6.177098 4.664124 4.143041 2.547603 9.700062 37 H 9.221229 8.864561 7.693167 3.331043 7.686488 38 H 11.161203 10.527277 9.446363 4.062426 5.616076 39 H 13.418399 12.578628 11.588894 5.805576 3.479034 40 H 12.606886 11.148155 10.545009 4.840410 3.483190 41 H 10.143015 8.741478 8.103973 2.459255 5.636616 42 H 4.201460 2.488775 2.046042 4.767820 11.960933 43 H 4.001978 3.235300 2.078205 4.646490 11.916995 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244043 3.200696 1.544597 0.000000 15 C 3.969647 3.590332 2.541413 1.559871 0.000000 16 C 4.068257 3.706992 3.553292 2.558528 1.394249 17 C 4.464854 4.654808 4.681797 3.822807 2.388312 18 C 4.829443 5.421925 5.065575 4.349001 2.789474 19 C 4.705836 5.310041 4.400143 3.843200 2.413313 20 C 4.257874 4.454659 3.135557 2.574508 1.390434 21 C 5.586403 4.609421 2.504909 1.470089 2.418535 22 C 6.775698 5.522047 3.585306 2.558310 3.597330 23 C 8.810225 7.226370 5.645934 4.717364 5.816127 24 C 8.980096 7.635349 5.698165 4.777196 5.733536 25 C 10.333737 9.060107 7.016691 6.142638 7.003923 26 C 11.459229 10.042818 8.131844 7.273149 8.208390 27 C 12.714978 11.361642 9.365682 8.529208 9.400269 28 C 12.954632 11.784579 9.624466 8.810891 9.551337 29 C 11.976524 10.966120 8.708475 7.909774 8.544229 30 C 10.638511 9.595864 7.369722 6.539950 7.217707 31 C 14.323018 13.191636 10.995852 10.203600 10.903065 32 H 1.077182 3.124939 4.439164 5.192288 4.710321 33 H 3.142129 1.075977 2.843078 3.315958 3.998919 34 H 4.270111 3.491407 3.787467 2.786791 2.173575 35 H 5.594892 6.364041 6.135847 5.428994 3.869163 36 H 5.832938 5.199586 2.906645 2.184959 2.662870 37 H 9.652971 7.958313 6.555195 5.661020 6.775030 38 H 11.450486 9.888707 8.170371 7.317115 8.344238 39 H 13.592616 12.154194 10.243025 9.413916 10.328701 40 H 12.348779 11.493774 9.159897 8.402483 8.915601 41 H 9.914944 9.036223 6.734863 5.929262 6.484220 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121499 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788977 2.384238 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672919 4.970161 4.255708 2.982604 22 C 4.477659 5.648434 6.065568 5.463699 4.270987 23 C 6.409069 7.601732 8.196468 7.757485 6.631767 24 C 6.519628 7.605296 7.969096 7.362836 6.276771 25 C 7.820446 8.817039 9.060652 8.394186 7.386408 26 C 8.935025 9.967882 10.305240 9.708644 8.692779 27 C 10.156713 11.126681 11.373090 10.733002 9.773909 28 C 10.394772 11.263640 11.339575 10.606145 9.728411 29 C 9.460369 10.265129 10.226464 9.421723 8.585555 30 C 8.139175 9.001233 9.030693 8.243687 7.338582 31 C 11.752282 12.573117 12.587747 11.835162 11.010179 32 H 4.711208 4.820911 5.014532 4.970356 4.786043 33 H 4.038455 5.139226 6.064692 6.009279 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856322 4.844017 3.893361 2.680817 37 H 7.262563 8.460767 9.133944 8.766013 7.656205 38 H 8.974812 10.075886 10.551268 10.042983 8.984577 39 H 11.033701 12.027646 12.334382 11.736913 10.766974 40 H 9.877109 10.584375 10.405794 9.537256 8.792069 41 H 7.477797 8.271754 8.187961 7.327391 6.460647 42 H 4.063710 5.011432 5.099786 4.184250 2.939018 43 H 4.395957 5.620865 6.103188 5.460386 4.164924 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796046 3.598172 2.547543 1.468014 0.000000 26 C 6.010456 4.719319 3.011774 2.500729 1.397178 27 C 7.205016 5.973159 4.392904 3.766477 2.413976 28 C 7.397023 6.315748 5.203006 4.253064 2.785264 29 C 6.454878 5.534888 4.956617 3.746843 2.414286 30 C 5.092367 4.154119 3.784283 2.471717 1.397916 31 C 8.775005 7.728047 6.605789 5.681092 4.213312 32 H 6.493453 7.732355 9.825943 9.944632 11.274393 33 H 4.644018 5.315293 6.714485 7.299639 8.749056 34 H 3.870530 4.583444 6.219695 6.559725 7.924878 35 H 6.000105 7.053453 9.130949 8.871193 9.900863 36 H 1.080615 2.084953 4.448920 3.860595 4.914488 37 H 4.827793 3.478534 1.077196 2.227837 2.931296 38 H 6.191050 4.831543 2.704730 2.735677 2.158687 39 H 8.137432 6.859310 5.045370 4.639825 3.394118 40 H 6.934152 6.174695 5.898707 4.612131 3.394926 41 H 4.461771 3.764199 4.055199 2.659209 2.141463 42 H 2.690030 3.883688 6.084164 5.897225 7.090283 43 H 2.824691 3.557193 5.283768 5.475851 6.797067 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428049 2.447207 3.708840 32 H 12.433709 13.669893 13.855810 12.831344 11.510484 33 H 9.619305 10.968796 11.509256 10.800012 9.427965 34 H 8.924535 10.201568 10.579957 9.758796 8.417815 35 H 11.140967 12.162602 12.076058 10.946863 9.806288 36 H 6.237844 7.306335 7.293498 6.203942 4.908272 37 H 2.876027 4.206238 5.250976 5.289527 4.302835 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288228 9.436559 9.547711 8.533206 7.248830 43 H 7.799595 9.052604 9.415950 8.609924 7.284279 31 32 33 34 35 31 C 0.000000 32 H 15.207855 0.000000 33 H 12.928811 4.153570 0.000000 34 H 11.964324 4.994237 3.572079 0.000000 35 H 13.280468 5.614179 7.027094 4.251232 0.000000 36 H 8.608950 6.639793 5.408614 4.507399 5.821524 37 H 6.581283 10.686172 7.341753 6.964656 10.052451 38 H 4.567735 12.459288 9.360130 8.835122 11.415553 39 H 2.664615 14.568425 11.695903 11.010597 13.124801 40 H 2.667203 13.149481 11.415265 10.275588 11.068272 41 H 4.584696 10.739303 8.978306 7.870141 8.950768 42 H 10.869884 4.577122 3.827890 4.524860 6.133989 43 H 10.791519 5.146398 2.780894 4.434264 7.180139 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589911 2.204809 0.000000 39 H 8.304151 4.648185 2.447511 0.000000 40 H 6.526458 6.310843 4.945002 4.290606 0.000000 41 H 4.100057 4.783137 4.286676 4.943769 2.473746 42 H 2.673123 7.055215 8.455038 10.365364 8.872133 43 H 3.378780 6.106325 7.748872 9.869324 9.142171 41 42 43 41 H 0.000000 42 H 6.512731 0.000000 43 H 6.771164 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356213 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7706141968 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7354020184 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= -0.000038 0.000022 -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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 614. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 1198 775. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 614. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2488 1706. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000590 -0.000000220 -0.000000352 2 9 -0.000001718 0.000001610 0.000000740 3 9 0.000000417 0.000000082 0.000000163 4 8 -0.000001174 0.000000055 -0.000000302 5 1 -0.000001122 0.000000393 -0.000000132 6 7 -0.000002594 -0.000000200 -0.000000823 7 7 -0.000000803 -0.000000377 -0.000000843 8 7 -0.000001468 -0.000000411 -0.000000694 9 7 0.000000618 -0.000000265 0.000000100 10 7 0.000003275 -0.000000394 0.000000956 11 6 -0.000001569 0.000000005 -0.000000920 12 6 -0.000001254 -0.000000560 -0.000001073 13 6 -0.000000823 -0.000000569 -0.000000867 14 6 -0.000000622 -0.000000122 -0.000000212 15 6 -0.000000733 0.000000612 0.000000018 16 6 -0.000001146 0.000000786 0.000000242 17 6 -0.000001319 0.000001158 0.000000456 18 6 -0.000000743 0.000001169 0.000000765 19 6 -0.000000177 0.000000932 0.000000587 20 6 -0.000000460 0.000000161 0.000000205 21 6 -0.000000059 -0.000000155 -0.000000032 22 6 0.000000041 0.000000016 -0.000000172 23 6 0.000000074 -0.000000159 -0.000000101 24 6 0.000000584 -0.000000227 -0.000000015 25 6 0.000001132 -0.000000323 0.000000295 26 6 0.000001194 -0.000000344 0.000000148 27 6 0.000001713 -0.000000421 0.000000361 28 6 0.000002243 -0.000000285 0.000000660 29 6 0.000002289 -0.000000240 0.000000603 30 6 0.000001707 -0.000000176 0.000000497 31 6 0.000002874 -0.000000442 0.000000704 32 1 -0.000001783 -0.000000101 -0.000000783 33 1 -0.000001908 -0.000000359 -0.000001075 34 1 -0.000001569 0.000000852 0.000000088 35 1 -0.000000747 0.000001523 0.000001021 36 1 0.000000382 -0.000000158 0.000000001 37 1 -0.000000101 -0.000000204 -0.000000258 38 1 0.000000758 -0.000000331 0.000000008 39 1 0.000001734 -0.000000424 0.000000294 40 1 0.000002689 -0.000000249 0.000000836 41 1 0.000001710 -0.000000181 0.000000531 42 1 -0.000000253 -0.000000656 -0.000000641 43 1 -0.000000699 -0.000000802 -0.000000983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003275 RMS 0.000000952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000055 Search for a local minimum. Step number 28 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 28 DE= 1.82D-12 DEPred=-1.44D-11 R=-1.26D-01 Trust test=-1.26D-01 RLast= 9.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00103 0.00383 0.00564 0.00638 0.01128 Eigenvalues --- 0.01185 0.01375 0.01546 0.01611 0.01839 Eigenvalues --- 0.01865 0.01909 0.01946 0.02078 0.02119 Eigenvalues --- 0.02123 0.02159 0.02182 0.02188 0.02224 Eigenvalues --- 0.02226 0.02241 0.02253 0.02258 0.02276 Eigenvalues --- 0.02300 0.02354 0.02458 0.02496 0.02528 Eigenvalues --- 0.02596 0.03484 0.03684 0.04718 0.05321 Eigenvalues --- 0.05563 0.06432 0.06527 0.07067 0.07512 Eigenvalues --- 0.07932 0.08223 0.09240 0.12172 0.12794 Eigenvalues --- 0.15619 0.15872 0.15935 0.15980 0.16002 Eigenvalues --- 0.16002 0.16006 0.16020 0.16086 0.16135 Eigenvalues --- 0.16263 0.16927 0.19953 0.21862 0.22049 Eigenvalues --- 0.22754 0.23019 0.23353 0.23646 0.23873 Eigenvalues --- 0.23967 0.24252 0.24803 0.24925 0.25034 Eigenvalues --- 0.25112 0.25597 0.25861 0.26105 0.26660 Eigenvalues --- 0.28047 0.29184 0.33120 0.34001 0.34851 Eigenvalues --- 0.34958 0.35464 0.35537 0.35801 0.35866 Eigenvalues --- 0.35874 0.35909 0.35953 0.36095 0.36187 Eigenvalues --- 0.36340 0.36492 0.36825 0.39270 0.40632 Eigenvalues --- 0.41090 0.41473 0.42104 0.42305 0.42962 Eigenvalues --- 0.43762 0.45184 0.45591 0.46180 0.46760 Eigenvalues --- 0.46945 0.47269 0.47340 0.47993 0.49519 Eigenvalues --- 0.50314 0.52095 0.52344 0.52575 0.54235 Eigenvalues --- 0.54698 0.55209 0.55715 0.56063 0.57113 Eigenvalues --- 0.60822 0.67076 1.28947 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-4.67056185D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03213646D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002467 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91886 0.00000 0.00000 0.00000 0.00000 2.91887 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 -0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 -0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 -0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 -0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 -0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 -0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96104 0.00000 0.00000 0.00000 0.00000 1.96104 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 -0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 -0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 -0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 -0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 -0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 -0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 -0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 -0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 -0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 -0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85223 0.00000 0.00000 -0.00000 -0.00000 -2.85223 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00001 0.00001 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00001 0.00001 -0.01340 D13 -3.03497 0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01695 -0.00000 0.00000 -0.00001 -0.00001 0.01694 D17 -3.12719 -0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02519 -0.00000 0.00000 -0.00001 -0.00001 3.02518 D19 -0.11894 -0.00000 0.00000 -0.00000 -0.00000 -0.11894 D20 1.75077 0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44910 0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24491 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93061 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09302 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96714 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90182 0.00000 0.00000 -0.00000 -0.00000 -0.90182 D51 -3.08242 0.00000 0.00000 0.00000 0.00000 -3.08242 D52 -0.00916 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09731 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 -0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 -0.00000 -0.00000 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07766 -0.00000 0.00000 -0.00004 -0.00004 -3.07770 D80 0.06461 -0.00000 0.00000 -0.00004 -0.00004 0.06457 D81 0.07535 -0.00000 0.00000 -0.00004 -0.00004 0.07530 D82 -3.06557 -0.00000 0.00000 -0.00004 -0.00004 -3.06561 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00000 -0.00000 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 -0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-8.491832D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233979 5.336064 7.763115 2 9 0 -0.209402 7.358266 1.454101 3 9 0 3.029543 10.099842 4.840811 4 8 0 2.783134 5.893664 5.091164 5 1 0 1.838047 5.707569 5.036014 6 7 0 4.851972 6.240117 1.504169 7 7 0 4.808763 8.241240 2.550051 8 7 0 4.710839 7.232910 3.444444 9 7 0 1.916308 7.709220 8.767770 10 7 0 -0.156712 9.187810 15.911225 11 6 0 4.895028 7.593334 1.406766 12 6 0 4.725927 6.052028 2.801497 13 6 0 4.463368 7.507986 4.834622 14 6 0 2.973942 7.286570 5.178663 15 6 0 2.074386 8.054477 4.161651 16 6 0 1.282075 7.344779 3.260261 17 6 0 0.549351 8.050800 2.323638 18 6 0 0.525394 9.443959 2.303930 19 6 0 1.347030 10.131583 3.171365 20 6 0 2.119875 9.440129 4.055789 21 6 0 2.621981 7.813805 6.505053 22 6 0 2.249857 7.098283 7.625130 23 6 0 1.780213 5.496556 9.376805 24 6 0 1.658578 6.838349 9.749278 25 6 0 1.271827 7.320941 11.080666 26 6 0 1.069381 6.441027 12.146908 27 6 0 0.701799 6.917128 13.391354 28 6 0 0.532261 8.290732 13.584711 29 6 0 0.734619 9.179573 12.524851 30 6 0 1.101641 8.693342 11.284923 31 6 0 0.152072 8.786247 14.868940 32 1 0 4.999123 8.114562 0.469853 33 1 0 4.645948 5.110885 3.316840 34 1 0 1.267085 6.266242 3.226286 35 1 0 -0.180101 9.936443 1.642540 36 1 0 2.637961 8.887360 6.627329 37 1 0 1.614069 4.623521 9.985539 38 1 0 1.201867 5.376796 12.016261 39 1 0 0.546986 6.233938 14.213248 40 1 0 0.602811 10.240440 12.678934 41 1 0 1.259916 9.370020 10.458574 42 1 0 4.745246 8.537401 5.020326 43 1 0 5.057012 6.840066 5.455607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061379 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932398 4.220820 0.000000 5 H 2.780622 4.443753 4.555198 0.964812 0.000000 6 N 6.844385 5.183654 5.417740 4.155316 4.673465 7 N 6.499661 5.211787 3.444939 4.008933 4.628677 8 N 5.327643 5.309044 3.604983 2.867283 3.621146 9 N 2.596559 7.624406 4.730261 4.191070 4.235415 10 N 9.324326 14.572523 11.555868 11.686224 11.591435 11 C 7.251181 5.110058 4.642767 4.574250 5.106142 12 C 5.598220 5.280075 4.839558 3.007008 3.667638 13 C 4.273580 5.769325 2.962028 2.344149 3.189729 14 C 3.321357 4.900120 2.834032 1.408634 1.950346 15 C 4.515062 3.609878 2.357350 2.456711 2.515620 16 C 5.021629 2.342412 3.625211 2.776890 2.478479 17 C 6.308381 1.345883 4.084860 4.159593 3.808996 18 C 7.042498 2.369018 3.624460 5.046846 4.811232 19 C 6.698347 3.614244 2.370423 4.869083 4.825962 20 C 5.531784 4.065521 1.370758 3.753574 3.869402 21 C 2.805791 5.808300 2.856881 2.389977 2.684932 22 C 1.767684 6.648093 4.167697 2.855954 2.967692 23 C 1.683940 8.378171 6.582271 4.419306 4.346301 24 C 2.555932 8.518780 6.050613 4.884166 4.850333 25 C 3.983919 9.739926 7.053200 6.339976 6.281830 26 C 4.668498 10.807994 8.402869 7.281489 7.189828 27 C 6.043543 11.980104 9.415935 8.618155 8.518557 28 C 6.746620 12.188981 9.271736 9.107838 9.025411 29 C 6.300378 11.259210 8.072053 8.381724 8.327967 30 C 4.995661 10.007313 6.871799 7.002018 6.964625 31 C 8.168895 13.495469 10.515167 10.530642 10.440652 32 H 8.279961 5.354387 5.189013 5.585652 6.052755 33 H 5.063365 5.665239 5.461222 2.689061 3.346027 34 H 4.731061 2.552091 4.517681 2.432075 1.978188 35 H 8.028245 2.585220 4.534032 6.084228 5.785496 36 H 3.750322 6.099827 2.194332 3.367951 3.644615 37 H 2.414782 9.142719 7.646037 5.189883 5.071797 38 H 4.376776 10.838687 8.782633 7.122116 7.016979 39 H 6.727283 12.830902 10.437953 9.398327 9.282539 40 H 7.132944 11.617378 8.206398 9.012354 8.971453 41 H 4.948444 9.342728 5.934937 6.573761 6.569014 42 H 4.906925 6.217463 2.327463 3.293060 4.057093 43 H 3.944126 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285409 13.525359 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799755 14.336606 13 C 3.584748 2.424092 1.438577 4.690167 12.118502 14 C 4.257225 3.344782 2.455038 3.765490 11.340353 15 C 4.250776 3.179458 2.853112 4.621745 12.013107 16 C 4.128960 3.707502 3.435530 5.555873 12.865215 17 C 4.739478 4.269674 4.386700 6.596369 13.653346 18 C 5.442748 4.455823 4.869031 6.835583 13.626789 19 C 5.496151 3.992871 4.448830 6.124677 12.862969 20 C 4.920894 3.306766 3.458129 5.023967 12.074679 21 C 5.697209 4.539466 3.750746 2.372510 9.903793 22 C 6.706237 5.797480 4.853112 1.337956 8.877898 23 C 8.483335 7.956756 6.840789 2.298984 7.750851 24 C 8.862136 7.982520 7.015904 1.337236 6.839945 25 C 10.280803 9.280531 8.375347 2.432201 5.372172 26 C 11.296736 10.455783 9.466794 3.707313 4.818527 27 C 12.609023 11.668517 10.729080 4.845613 3.498969 28 C 12.992476 11.834468 11.018373 5.045460 2.586909 29 C 12.126352 10.815532 10.102159 4.204043 3.501724 30 C 10.758552 9.499744 8.753987 2.822806 4.819816 31 C 14.394059 13.180926 12.398158 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861348 16.314732 33 H 2.145550 3.227011 2.126848 6.626834 14.082096 34 H 3.977158 4.111131 3.583502 5.762962 13.094673 35 H 6.245297 5.346593 5.871733 7.753990 14.288330 36 H 6.177096 4.664123 4.143041 2.547604 9.700062 37 H 9.221227 8.864561 7.693167 3.331043 7.686492 38 H 11.161213 10.527292 9.446381 4.062428 5.616076 39 H 13.418406 12.578639 11.588907 5.805577 3.479034 40 H 12.606876 11.148143 10.544996 4.840408 3.483190 41 H 10.143004 8.741464 8.103958 2.459252 5.636616 42 H 4.201460 2.488775 2.046042 4.767820 11.960933 43 H 4.001979 3.235300 2.078205 4.646491 11.916995 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244041 3.200698 1.544597 0.000000 15 C 3.969643 3.590333 2.541413 1.559871 0.000000 16 C 4.068250 3.706992 3.553291 2.558529 1.394249 17 C 4.464844 4.654806 4.681796 3.822807 2.388312 18 C 4.829432 5.421923 5.065574 4.349001 2.789474 19 C 4.705827 5.310039 4.400142 3.843200 2.413313 20 C 4.257869 4.454659 3.135557 2.574508 1.390434 21 C 5.586401 4.609422 2.504909 1.470089 2.418536 22 C 6.775696 5.522048 3.585307 2.558310 3.597331 23 C 8.810225 7.226372 5.645936 4.717364 5.816127 24 C 8.980096 7.635351 5.698166 4.777196 5.733537 25 C 10.333737 9.060109 7.016693 6.142639 7.003924 26 C 11.459234 10.042826 8.131856 7.273151 8.208386 27 C 12.714983 11.361650 9.365692 8.529209 9.400265 28 C 12.954631 11.784581 9.624467 8.810891 9.551337 29 C 11.976517 10.966115 8.708467 7.909772 8.544234 30 C 10.638505 9.595859 7.369712 6.539948 7.217713 31 C 14.323017 13.191637 10.995852 10.203600 10.903065 32 H 1.077182 3.124940 4.439164 5.192285 4.710315 33 H 3.142130 1.075976 2.843078 3.315961 3.998922 34 H 4.270105 3.491407 3.787466 2.786792 2.173575 35 H 5.594880 6.364037 6.135845 5.428995 3.869163 36 H 5.832935 5.199587 2.906645 2.184959 2.662871 37 H 9.652970 7.958313 6.555195 5.661019 6.775030 38 H 11.450497 9.888722 8.170392 7.317119 8.344230 39 H 13.592623 12.154205 10.243040 9.413919 10.328694 40 H 12.348768 11.493766 9.159882 8.402480 8.915609 41 H 9.914932 9.036213 6.734843 5.929259 6.484232 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384238 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541752 4.672921 4.970162 4.255710 2.982605 22 C 4.477660 5.648436 6.065570 5.463701 4.270987 23 C 6.409070 7.601733 8.196470 7.757486 6.631767 24 C 6.519629 7.605297 7.969098 7.362838 6.276772 25 C 7.820447 8.817040 9.060655 8.394188 7.386408 26 C 8.935015 9.967870 10.305229 9.708638 8.692776 27 C 10.156704 11.126670 11.373081 10.732996 9.773906 28 C 10.394773 11.263642 11.339577 10.606147 9.728411 29 C 9.460380 10.265144 10.226480 9.421733 8.585559 30 C 8.139187 9.001250 9.030710 8.243699 7.338587 31 C 11.752283 12.573119 12.587750 11.835164 11.010179 32 H 4.711199 4.820898 5.014518 4.970345 4.786036 33 H 4.038457 5.139227 6.064692 6.009279 5.066502 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893363 2.680818 37 H 7.262563 8.460768 9.133945 8.766015 7.656205 38 H 8.974794 10.075863 10.551247 10.042971 8.984572 39 H 11.033686 12.027627 12.334365 11.736902 10.766968 40 H 9.877127 10.584401 10.405820 9.537273 8.792076 41 H 7.477820 8.271785 8.187992 7.327413 6.460658 42 H 4.063709 5.011431 5.099785 4.184249 2.939017 43 H 4.395956 5.620864 6.103187 5.460385 4.164924 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220176 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719320 3.011774 2.500730 1.397178 27 C 7.205017 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315749 5.203007 4.253065 2.785265 29 C 6.454876 5.534887 4.956619 3.746843 2.414286 30 C 5.092365 4.154118 3.784285 2.471717 1.397916 31 C 8.775005 7.728047 6.605790 5.681092 4.213312 32 H 6.493450 7.732353 9.825941 9.944631 11.274392 33 H 4.644020 5.315296 6.714488 7.299642 8.749059 34 H 3.870531 4.583445 6.219694 6.559726 7.924878 35 H 6.000107 7.053455 9.130951 8.871196 9.900867 36 H 1.080614 2.084953 4.448921 3.860596 4.914488 37 H 4.827793 3.478534 1.077196 2.227838 2.931297 38 H 6.191055 4.831546 2.704729 2.735678 2.158688 39 H 8.137435 6.859311 5.045370 4.639825 3.394119 40 H 6.934148 6.174694 5.898709 4.612131 3.394926 41 H 4.461766 3.764197 4.055201 2.659209 2.141463 42 H 2.690030 3.883688 6.084165 5.897227 7.090284 43 H 2.824691 3.557194 5.283770 5.475853 6.797069 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433713 13.669895 13.855808 12.831337 11.510477 33 H 9.619315 10.968805 11.509259 10.800009 9.427962 34 H 8.924525 10.201560 10.579958 9.758808 8.417828 35 H 11.140955 12.162592 12.076062 10.946883 9.806310 36 H 6.237847 7.306338 7.293497 6.203939 4.908269 37 H 2.876027 4.206239 5.250979 5.289531 4.302839 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288241 9.436571 9.547711 8.533194 7.248817 43 H 7.799612 9.052619 9.415952 8.609912 7.284265 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928814 4.153570 0.000000 34 H 11.964325 4.994229 3.572081 0.000000 35 H 13.280472 5.614161 7.027094 4.251232 0.000000 36 H 8.608950 6.639790 5.408615 4.507401 5.821526 37 H 6.581286 10.686171 7.341755 6.964656 10.052453 38 H 4.567735 12.459297 9.360147 8.835103 11.415529 39 H 2.664615 14.568431 11.695916 11.010582 13.124782 40 H 2.667203 13.149470 11.415258 10.275606 11.068304 41 H 4.584696 10.739292 8.978297 7.870164 8.950807 42 H 10.869884 4.577122 3.827890 4.524859 6.133987 43 H 10.791520 5.146400 2.780893 4.434264 7.180138 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589918 2.204806 0.000000 39 H 8.304155 4.648185 2.447511 0.000000 40 H 6.526452 6.310848 4.945001 4.290606 0.000000 41 H 4.100050 4.783141 4.286676 4.943769 2.473745 42 H 2.673122 7.055215 8.455062 10.365382 8.872113 43 H 3.378780 6.106326 7.748903 9.869347 9.142150 41 42 43 41 H 0.000000 42 H 6.512705 0.000000 43 H 6.771136 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356215 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7707008177 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7354886316 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3060. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1692 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3060. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 2148 1814. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000519 -0.000000234 -0.000000338 2 9 -0.000001703 0.000001617 0.000000720 3 9 0.000000253 0.000000034 0.000000143 4 8 -0.000001231 0.000000025 -0.000000468 5 1 -0.000001210 0.000000355 -0.000000195 6 7 -0.000001843 -0.000000315 -0.000000938 7 7 -0.000001373 -0.000000327 -0.000000741 8 7 -0.000000797 -0.000000395 -0.000000676 9 7 0.000000589 -0.000000181 0.000000047 10 7 0.000003281 -0.000000407 0.000000938 11 6 -0.000001676 -0.000000210 -0.000000735 12 6 -0.000002248 -0.000000277 -0.000001221 13 6 -0.000000605 -0.000000485 -0.000000774 14 6 -0.000000495 -0.000000097 -0.000000202 15 6 -0.000000733 0.000000501 0.000000024 16 6 -0.000001199 0.000000786 0.000000264 17 6 -0.000001269 0.000001080 0.000000496 18 6 -0.000000732 0.000001270 0.000000787 19 6 -0.000000176 0.000000767 0.000000673 20 6 -0.000000240 0.000000378 0.000000134 21 6 -0.000000072 -0.000000123 -0.000000094 22 6 0.000000041 -0.000000015 -0.000000031 23 6 -0.000000016 -0.000000165 -0.000000170 24 6 0.000000609 -0.000000205 0.000000016 25 6 0.000001185 -0.000000267 0.000000251 26 6 0.000001194 -0.000000332 0.000000155 27 6 0.000001740 -0.000000364 0.000000369 28 6 0.000002261 -0.000000324 0.000000607 29 6 0.000002251 -0.000000270 0.000000627 30 6 0.000001707 -0.000000215 0.000000491 31 6 0.000002857 -0.000000408 0.000000740 32 1 -0.000001758 -0.000000126 -0.000000774 33 1 -0.000001958 -0.000000375 -0.000001078 34 1 -0.000001571 0.000000812 0.000000130 35 1 -0.000000780 0.000001544 0.000001014 36 1 0.000000387 -0.000000132 0.000000028 37 1 -0.000000109 -0.000000242 -0.000000232 38 1 0.000000783 -0.000000366 -0.000000010 39 1 0.000001745 -0.000000426 0.000000299 40 1 0.000002678 -0.000000249 0.000000834 41 1 0.000001694 -0.000000172 0.000000509 42 1 -0.000000226 -0.000000658 -0.000000644 43 1 -0.000000715 -0.000000804 -0.000000975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003281 RMS 0.000000950 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 0.000000038 Search for a local minimum. Step number 29 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 29 DE= -4.55D-12 DEPred=-8.49D-12 R= 5.36D-01 Trust test= 5.36D-01 RLast= 8.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00105 0.00391 0.00565 0.00634 0.01123 Eigenvalues --- 0.01181 0.01371 0.01536 0.01611 0.01839 Eigenvalues --- 0.01864 0.01892 0.01926 0.02078 0.02118 Eigenvalues --- 0.02123 0.02157 0.02182 0.02188 0.02224 Eigenvalues --- 0.02226 0.02239 0.02253 0.02258 0.02272 Eigenvalues --- 0.02299 0.02355 0.02458 0.02495 0.02526 Eigenvalues --- 0.02599 0.03525 0.03676 0.04745 0.05320 Eigenvalues --- 0.05563 0.06432 0.06494 0.07018 0.07505 Eigenvalues --- 0.07935 0.08220 0.09236 0.12164 0.12795 Eigenvalues --- 0.15608 0.15856 0.15935 0.15980 0.16002 Eigenvalues --- 0.16003 0.16006 0.16019 0.16085 0.16135 Eigenvalues --- 0.16245 0.16922 0.19887 0.21822 0.22051 Eigenvalues --- 0.22792 0.23018 0.23343 0.23647 0.23850 Eigenvalues --- 0.23959 0.24251 0.24804 0.24916 0.25025 Eigenvalues --- 0.25118 0.25643 0.25859 0.26040 0.26597 Eigenvalues --- 0.28023 0.29183 0.33116 0.34010 0.34872 Eigenvalues --- 0.34951 0.35458 0.35511 0.35801 0.35867 Eigenvalues --- 0.35874 0.35909 0.35953 0.36092 0.36170 Eigenvalues --- 0.36332 0.36486 0.36821 0.39016 0.40655 Eigenvalues --- 0.41054 0.41389 0.42091 0.42306 0.42962 Eigenvalues --- 0.43756 0.45177 0.45524 0.46183 0.46692 Eigenvalues --- 0.46916 0.47266 0.47322 0.47952 0.49492 Eigenvalues --- 0.50318 0.52135 0.52353 0.52579 0.54195 Eigenvalues --- 0.54620 0.54774 0.55654 0.56067 0.57108 Eigenvalues --- 0.60869 0.67158 1.28920 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-2.66476522D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04693510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002895 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 -0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 -0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91887 -0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 -0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 -0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 -0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 -0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 -0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 -0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 -0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 -0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96104 0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 -0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 -0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 -0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 -0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 -0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 -0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13431 D5 -2.85223 0.00000 0.00000 0.00000 0.00000 -2.85223 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 -0.00000 -0.00000 -3.03497 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00001 0.00001 0.01694 D17 -3.12719 0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 0.00000 0.00000 0.00000 0.00000 3.02519 D19 -0.11894 -0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24491 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93061 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09302 D46 -3.03093 0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90182 0.00000 0.00000 0.00000 0.00000 -0.90182 D51 -3.08242 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 -0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00001 0.00001 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07770 0.00000 0.00000 0.00005 0.00005 -3.07765 D80 0.06457 0.00000 0.00000 0.00005 0.00005 0.06462 D81 0.07530 0.00000 0.00000 0.00005 0.00005 0.07535 D82 -3.06561 0.00000 0.00000 0.00005 0.00005 -3.06556 D83 -3.13838 -0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-7.761835D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233965 5.336064 7.763112 2 9 0 -0.209400 7.358289 1.454100 3 9 0 3.029559 10.099841 4.840815 4 8 0 2.783123 5.893664 5.091161 5 1 0 1.838035 5.707575 5.036008 6 7 0 4.851968 6.240105 1.504170 7 7 0 4.808768 8.241228 2.550053 8 7 0 4.710838 7.232898 3.444445 9 7 0 1.916307 7.709221 8.767770 10 7 0 -0.156709 9.187806 15.911227 11 6 0 4.895032 7.593322 1.406767 12 6 0 4.725916 6.052016 2.801497 13 6 0 4.463368 7.507975 4.834623 14 6 0 2.973940 7.286568 5.178663 15 6 0 2.074390 8.054483 4.161651 16 6 0 1.282074 7.344791 3.260261 17 6 0 0.549356 8.050817 2.323637 18 6 0 0.525408 9.443976 2.303930 19 6 0 1.347049 10.131594 3.171367 20 6 0 2.119888 9.440134 4.055791 21 6 0 2.621981 7.813804 6.505053 22 6 0 2.249852 7.098283 7.625129 23 6 0 1.780201 5.496557 9.376802 24 6 0 1.658574 6.838350 9.749277 25 6 0 1.271825 7.320941 11.080665 26 6 0 1.069431 6.441031 12.146920 27 6 0 0.701849 6.917131 13.391367 28 6 0 0.532261 8.290730 13.584712 29 6 0 0.734568 9.179567 12.524839 30 6 0 1.101590 8.693338 11.284910 31 6 0 0.152074 8.786245 14.868941 32 1 0 4.999134 8.114550 0.469855 33 1 0 4.645930 5.110874 3.316839 34 1 0 1.267078 6.266253 3.226284 35 1 0 -0.180083 9.936466 1.642540 36 1 0 2.637968 8.887359 6.627331 37 1 0 1.614049 4.623523 9.985536 38 1 0 1.201959 5.376804 12.016283 39 1 0 0.547078 6.233944 14.213270 40 1 0 0.602722 10.240432 12.678913 41 1 0 1.259826 9.370013 10.458552 42 1 0 4.745252 8.537389 5.020327 43 1 0 5.057007 6.840052 5.455608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061379 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780625 4.443750 4.555198 0.964812 0.000000 6 N 6.844384 5.183656 5.417743 4.155316 4.673464 7 N 6.499660 5.211786 3.444941 4.008931 4.628675 8 N 5.327642 5.309043 3.604984 2.867282 3.621144 9 N 2.596559 7.624405 4.730261 4.191070 4.235417 10 N 9.324324 14.572524 11.555870 11.686223 11.591437 11 C 7.251180 5.110059 4.642770 4.574249 5.106139 12 C 5.598217 5.280073 4.839559 3.007006 3.667634 13 C 4.273580 5.769325 2.962029 2.344149 3.189729 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515063 3.609878 2.357350 2.456711 2.515620 16 C 5.021629 2.342412 3.625211 2.776889 2.478477 17 C 6.308382 1.345883 4.084861 4.159592 3.808993 18 C 7.042498 2.369018 3.624460 5.046845 4.811230 19 C 6.698347 3.614244 2.370423 4.869083 4.825961 20 C 5.531785 4.065521 1.370758 3.753574 3.869401 21 C 2.805791 5.808300 2.856881 2.389977 2.684933 22 C 1.767684 6.648092 4.167697 2.855955 2.967694 23 C 1.683940 8.378172 6.582271 4.419306 4.346305 24 C 2.555932 8.518781 6.050613 4.884166 4.850336 25 C 3.983919 9.739927 7.053200 6.339976 6.281833 26 C 4.668497 10.808015 8.402866 7.281489 7.189838 27 C 6.043542 11.980123 9.415933 8.618155 8.518566 28 C 6.746619 12.188981 9.271737 9.107838 9.025413 29 C 6.300377 11.259191 8.072057 8.381724 8.327962 30 C 4.995661 10.007292 6.871803 7.002018 6.964618 31 C 8.168894 13.495470 10.515169 10.530642 10.440654 32 H 8.279960 5.354390 5.189017 5.585652 6.052753 33 H 5.063361 5.665236 5.461222 2.689057 3.346022 34 H 4.731060 2.552091 4.517681 2.432073 1.978185 35 H 8.028246 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414783 9.142719 7.646037 5.189884 5.071801 38 H 4.376775 10.838724 8.782627 7.122116 7.016996 39 H 6.727282 12.830933 10.437950 9.398328 9.282552 40 H 7.132943 11.617345 8.206405 9.012353 8.971442 41 H 4.948443 9.342688 5.934945 6.573759 6.569000 42 H 4.906925 6.217462 2.327463 3.293061 4.057093 43 H 3.944125 6.634432 3.887768 2.489784 3.438074 6 7 8 9 10 6 N 0.000000 7 N 2.258370 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970966 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077489 7.941700 15.441562 12 C 1.316937 2.205162 1.344653 6.799753 14.336605 13 C 3.584749 2.424092 1.438577 4.690167 12.118503 14 C 4.257226 3.344781 2.455037 3.765490 11.340353 15 C 4.250778 3.179457 2.853111 4.621745 12.013108 16 C 4.128962 3.707501 3.435530 5.555872 12.865215 17 C 4.739480 4.269673 4.386699 6.596369 13.653347 18 C 5.442750 4.455822 4.869031 6.835583 13.626791 19 C 5.496153 3.992871 4.448830 6.124677 12.862973 20 C 4.920896 3.306766 3.458129 5.023968 12.074682 21 C 5.697210 4.539466 3.750746 2.372510 9.903793 22 C 6.706237 5.797480 4.853112 1.337956 8.877898 23 C 8.483334 7.956755 6.840787 2.298984 7.750849 24 C 8.862135 7.982519 7.015902 1.337235 6.839944 25 C 10.280802 9.280530 8.375346 2.432201 5.372172 26 C 11.296729 10.455774 9.466783 3.707312 4.818527 27 C 12.609017 11.668509 10.729071 4.845613 3.498969 28 C 12.992476 11.834469 11.018372 5.045460 2.586909 29 C 12.126358 10.815541 10.102168 4.204044 3.501724 30 C 10.758558 9.499753 8.753996 2.822808 4.819816 31 C 14.394059 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861349 16.314735 33 H 2.145550 3.227011 2.126848 6.626831 14.082093 34 H 3.977160 4.111130 3.583501 5.762961 13.094671 35 H 6.245300 5.346592 5.871733 7.753990 14.288333 36 H 6.177097 4.664124 4.143041 2.547604 9.700063 37 H 9.221227 8.864560 7.693167 3.331043 7.686488 38 H 11.161199 10.527275 9.446360 4.062425 5.616076 39 H 13.418396 12.578627 11.588892 5.805576 3.479034 40 H 12.606886 11.148159 10.545012 4.840410 3.483190 41 H 10.143015 8.741482 8.103977 2.459256 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960935 43 H 4.001979 3.235300 2.078205 4.646490 11.916995 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244042 3.200696 1.544597 0.000000 15 C 3.969644 3.590332 2.541413 1.559871 0.000000 16 C 4.068251 3.706990 3.553291 2.558528 1.394249 17 C 4.464846 4.654804 4.681796 3.822807 2.388312 18 C 4.829434 5.421921 5.065573 4.349001 2.789473 19 C 4.705829 5.310038 4.400141 3.843200 2.413313 20 C 4.257871 4.454658 3.135557 2.574509 1.390433 21 C 5.586402 4.609421 2.504909 1.470089 2.418536 22 C 6.775696 5.522046 3.585307 2.558310 3.597331 23 C 8.810224 7.226369 5.645934 4.717364 5.816127 24 C 8.980095 7.635349 5.698165 4.777195 5.733537 25 C 10.333737 9.060107 7.016692 6.142638 7.003924 26 C 11.459227 10.042816 8.131843 7.273149 8.208392 27 C 12.714977 11.361641 9.365681 8.529208 9.400271 28 C 12.954632 11.784579 9.624467 8.810891 9.551338 29 C 11.976525 10.966121 8.708478 7.909774 8.544229 30 C 10.638512 9.595865 7.369725 6.539950 7.217707 31 C 14.323018 13.191636 10.995853 10.203600 10.903066 32 H 1.077182 3.124939 4.439164 5.192286 4.710317 33 H 3.142129 1.075976 2.843078 3.315959 3.998920 34 H 4.270106 3.491404 3.787466 2.786791 2.173575 35 H 5.594882 6.364036 6.135845 5.428995 3.869163 36 H 5.832937 5.199586 2.906645 2.184959 2.662870 37 H 9.652970 7.958312 6.555195 5.661019 6.775030 38 H 11.450483 9.888704 8.170368 7.317114 8.344240 39 H 13.592613 12.154191 10.243023 9.413916 10.328703 40 H 12.348780 11.493777 9.159901 8.402484 8.915600 41 H 9.914946 9.036226 6.734868 5.929263 6.484219 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672920 4.970162 4.255710 2.982605 22 C 4.477660 5.648435 6.065570 5.463701 4.270988 23 C 6.409070 7.601733 8.196471 7.757488 6.631768 24 C 6.519629 7.605298 7.969099 7.362839 6.276773 25 C 7.820447 8.817041 9.060656 8.394190 7.386410 26 C 8.935027 9.967887 10.305246 9.708650 8.692782 27 C 10.156715 11.126686 11.373097 10.733007 9.773912 28 C 10.394773 11.263643 11.339579 10.606150 9.728413 29 C 9.460368 10.265130 10.226467 9.421726 8.585556 30 C 8.139174 9.001234 9.030695 8.243689 7.338583 31 C 11.752283 12.573120 12.587752 11.835167 11.010181 32 H 4.711202 4.820901 5.014521 4.970348 4.786038 33 H 4.038454 5.139224 6.064690 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893363 2.680818 37 H 7.262564 8.460768 9.133946 8.766016 7.656206 38 H 8.974816 10.075893 10.551275 10.042989 8.984580 39 H 11.033704 12.027652 12.334390 11.736919 10.766977 40 H 9.877108 10.584375 10.405795 9.537258 8.792070 41 H 7.477795 8.271752 8.187960 7.327392 6.460648 42 H 4.063708 5.011430 5.099784 4.184248 2.939016 43 H 4.395956 5.620864 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796046 3.598172 2.547542 1.468014 0.000000 26 C 6.010456 4.719319 3.011773 2.500729 1.397178 27 C 7.205015 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203005 4.253064 2.785264 29 C 6.454879 5.534888 4.956617 3.746843 2.414286 30 C 5.092367 4.154119 3.784283 2.471717 1.397916 31 C 8.775005 7.728047 6.605788 5.681092 4.213312 32 H 6.493451 7.732354 9.825941 9.944631 11.274393 33 H 4.644018 5.315293 6.714484 7.299638 8.749055 34 H 3.870530 4.583443 6.219694 6.559725 7.924877 35 H 6.000107 7.053455 9.130953 8.871198 9.900869 36 H 1.080614 2.084953 4.448920 3.860596 4.914489 37 H 4.827793 3.478534 1.077196 2.227837 2.931295 38 H 6.191049 4.831542 2.704730 2.735677 2.158687 39 H 8.137432 6.859310 5.045370 4.639825 3.394118 40 H 6.934153 6.174696 5.898707 4.612131 3.394926 41 H 4.461772 3.764199 4.055198 2.659209 2.141463 42 H 2.690030 3.883689 6.084164 5.897226 7.090284 43 H 2.824691 3.557194 5.283768 5.475851 6.797068 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433707 13.669891 13.855809 12.831345 11.510485 33 H 9.619303 10.968794 11.509256 10.800012 9.427966 34 H 8.924536 10.201570 10.579957 9.758795 8.417813 35 H 11.140976 12.162611 12.076065 10.946867 9.806291 36 H 6.237844 7.306335 7.293499 6.203944 4.908274 37 H 2.876026 4.206237 5.250976 5.289526 4.302834 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400257 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288227 9.436559 9.547713 8.533210 7.248834 43 H 7.799593 9.052603 9.415951 8.609927 7.284282 31 32 33 34 35 31 C 0.000000 32 H 15.207855 0.000000 33 H 12.928811 4.153570 0.000000 34 H 11.964324 4.994231 3.572078 0.000000 35 H 13.280475 5.614165 7.027091 4.251233 0.000000 36 H 8.608951 6.639792 5.408614 4.507399 5.821526 37 H 6.581282 10.686171 7.341752 6.964656 10.052454 38 H 4.567735 12.459285 9.360127 8.835125 11.415563 39 H 2.664615 14.568423 11.695900 11.010600 13.124812 40 H 2.667203 13.149483 11.415267 10.275585 11.068274 41 H 4.584696 10.739305 8.978308 7.870138 8.950769 42 H 10.869886 4.577122 3.827890 4.524859 6.133986 43 H 10.791519 5.146399 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589911 2.204810 0.000000 39 H 8.304151 4.648185 2.447511 0.000000 40 H 6.526460 6.310842 4.945002 4.290606 0.000000 41 H 4.100059 4.783136 4.286676 4.943769 2.473746 42 H 2.673123 7.055216 8.455035 10.365362 8.872139 43 H 3.378780 6.106326 7.748868 9.869321 9.142176 41 42 43 41 H 0.000000 42 H 6.512737 0.000000 43 H 6.771170 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356217 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7707465695 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7355343828 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3188. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2051 648. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3188. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1218 919. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000549 -0.000000137 -0.000000324 2 9 -0.000001745 0.000001578 0.000000696 3 9 0.000000322 0.000000001 0.000000098 4 8 -0.000001124 0.000000065 -0.000000367 5 1 -0.000001210 0.000000376 -0.000000138 6 7 -0.000002353 -0.000000184 -0.000000974 7 7 -0.000000913 -0.000000361 -0.000000756 8 7 -0.000001343 -0.000000412 -0.000000799 9 7 0.000000623 -0.000000200 0.000000087 10 7 0.000003293 -0.000000418 0.000000918 11 6 -0.000001638 -0.000000127 -0.000000873 12 6 -0.000001494 -0.000000420 -0.000000960 13 6 -0.000000748 -0.000000545 -0.000000761 14 6 -0.000000660 -0.000000081 -0.000000264 15 6 -0.000000683 0.000000451 0.000000090 16 6 -0.000001164 0.000000808 0.000000235 17 6 -0.000001234 0.000001240 0.000000532 18 6 -0.000000747 0.000001153 0.000000752 19 6 -0.000000262 0.000000881 0.000000535 20 6 -0.000000296 0.000000297 0.000000309 21 6 -0.000000037 -0.000000110 -0.000000124 22 6 0.000000016 -0.000000117 -0.000000101 23 6 0.000000043 -0.000000205 -0.000000165 24 6 0.000000596 -0.000000217 0.000000056 25 6 0.000001149 -0.000000271 0.000000239 26 6 0.000001185 -0.000000338 0.000000169 27 6 0.000001714 -0.000000393 0.000000347 28 6 0.000002267 -0.000000336 0.000000604 29 6 0.000002281 -0.000000252 0.000000642 30 6 0.000001718 -0.000000218 0.000000468 31 6 0.000002834 -0.000000377 0.000000788 32 1 -0.000001777 -0.000000111 -0.000000795 33 1 -0.000001935 -0.000000378 -0.000001090 34 1 -0.000001589 0.000000831 0.000000070 35 1 -0.000000760 0.000001535 0.000001040 36 1 0.000000373 -0.000000135 0.000000027 37 1 -0.000000107 -0.000000217 -0.000000249 38 1 0.000000759 -0.000000350 -0.000000004 39 1 0.000001733 -0.000000432 0.000000305 40 1 0.000002688 -0.000000236 0.000000840 41 1 0.000001713 -0.000000169 0.000000525 42 1 -0.000000246 -0.000000650 -0.000000652 43 1 -0.000000696 -0.000000822 -0.000000978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003293 RMS 0.000000948 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 0.000000028 Search for a local minimum. Step number 30 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 30 DE= 5.00D-12 DEPred=-7.76D-12 R=-6.44D-01 Trust test=-6.44D-01 RLast= 9.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00103 0.00383 0.00561 0.00635 0.01136 Eigenvalues --- 0.01183 0.01378 0.01531 0.01611 0.01839 Eigenvalues --- 0.01861 0.01889 0.01937 0.02077 0.02118 Eigenvalues --- 0.02123 0.02155 0.02182 0.02188 0.02224 Eigenvalues --- 0.02226 0.02240 0.02253 0.02258 0.02268 Eigenvalues --- 0.02300 0.02356 0.02459 0.02496 0.02526 Eigenvalues --- 0.02601 0.03532 0.03670 0.04728 0.05322 Eigenvalues --- 0.05563 0.06437 0.06487 0.07035 0.07508 Eigenvalues --- 0.07930 0.08220 0.09238 0.12152 0.12797 Eigenvalues --- 0.15597 0.15857 0.15934 0.15980 0.16002 Eigenvalues --- 0.16003 0.16006 0.16018 0.16085 0.16138 Eigenvalues --- 0.16221 0.16904 0.19866 0.21852 0.22052 Eigenvalues --- 0.22757 0.23013 0.23357 0.23648 0.23842 Eigenvalues --- 0.23960 0.24249 0.24810 0.24912 0.25018 Eigenvalues --- 0.25125 0.25663 0.25862 0.26018 0.26607 Eigenvalues --- 0.28007 0.29161 0.33123 0.33895 0.34874 Eigenvalues --- 0.34935 0.35451 0.35503 0.35801 0.35864 Eigenvalues --- 0.35874 0.35913 0.35954 0.36087 0.36165 Eigenvalues --- 0.36327 0.36469 0.36830 0.38991 0.40667 Eigenvalues --- 0.41058 0.41373 0.42088 0.42307 0.42963 Eigenvalues --- 0.43770 0.45198 0.45454 0.46186 0.46633 Eigenvalues --- 0.46923 0.47263 0.47316 0.47963 0.49473 Eigenvalues --- 0.50314 0.52146 0.52353 0.52579 0.54111 Eigenvalues --- 0.54496 0.54731 0.55644 0.56090 0.57123 Eigenvalues --- 0.60828 0.67150 1.28895 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.64895126D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02597532D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003109 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 -0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 0.00000 0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 -0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 -0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 -0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 -0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 -0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 -0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 -0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 -0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 -0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 -0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 -0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 -0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 -0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 -0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 -0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85223 -0.00000 0.00000 -0.00000 -0.00000 -2.85223 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03497 0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02519 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24491 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93061 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09302 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90182 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 -0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 -0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 -0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 -0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00001 -0.00001 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07765 -0.00000 0.00000 -0.00005 -0.00005 -3.07770 D80 0.06462 -0.00000 0.00000 -0.00005 -0.00005 0.06457 D81 0.07535 -0.00000 0.00000 -0.00005 -0.00005 0.07530 D82 -3.06556 -0.00000 0.00000 -0.00005 -0.00005 -3.06561 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00000 -0.00000 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 -0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-7.070322D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233981 5.336064 7.763116 2 9 0 -0.209404 7.358265 1.454107 3 9 0 3.029545 10.099841 4.840811 4 8 0 2.783137 5.893664 5.091164 5 1 0 1.838051 5.707568 5.036014 6 7 0 4.851970 6.240118 1.504167 7 7 0 4.808761 8.241241 2.550049 8 7 0 4.710840 7.232910 3.444442 9 7 0 1.916311 7.709220 8.767770 10 7 0 -0.156716 9.187811 15.911223 11 6 0 4.895024 7.593335 1.406763 12 6 0 4.725926 6.052029 2.801494 13 6 0 4.463371 7.507986 4.834621 14 6 0 2.973945 7.286569 5.178664 15 6 0 2.074387 8.054477 4.161652 16 6 0 1.282075 7.344778 3.260265 17 6 0 0.549350 8.050799 2.323642 18 6 0 0.525392 9.443958 2.303934 19 6 0 1.347030 10.131582 3.171368 20 6 0 2.119876 9.440128 4.055791 21 6 0 2.621985 7.813804 6.505053 22 6 0 2.249860 7.098282 7.625130 23 6 0 1.780214 5.496556 9.376804 24 6 0 1.658579 6.838349 9.749278 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069377 6.441027 12.146907 27 6 0 0.701793 6.917129 13.391352 28 6 0 0.532259 8.290733 13.584710 29 6 0 0.734621 9.179573 12.524850 30 6 0 1.101644 8.693342 11.284923 31 6 0 0.152069 8.786248 14.868938 32 1 0 4.999117 8.114564 0.469851 33 1 0 4.645949 5.110885 3.316837 34 1 0 1.267085 6.266241 3.226289 35 1 0 -0.180104 9.936442 1.642546 36 1 0 2.637966 8.887359 6.627330 37 1 0 1.614069 4.623521 9.985539 38 1 0 1.201860 5.376796 12.016260 39 1 0 0.546978 6.233938 14.213245 40 1 0 0.602816 10.240441 12.678934 41 1 0 1.259922 9.370020 10.458575 42 1 0 4.745248 8.537402 5.020324 43 1 0 5.057016 6.840067 5.455604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061375 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932398 4.220820 0.000000 5 H 2.780622 4.443752 4.555198 0.964812 0.000000 6 N 6.844386 5.183654 5.417739 4.155316 4.673463 7 N 6.499662 5.211786 3.444937 4.008932 4.628676 8 N 5.327645 5.309044 3.604982 2.867283 3.621145 9 N 2.596559 7.624402 4.730261 4.191070 4.235416 10 N 9.324326 14.572516 11.555868 11.686224 11.591435 11 C 7.251182 5.110057 4.642765 4.574249 5.106139 12 C 5.598221 5.280075 4.839557 3.007008 3.667636 13 C 4.273582 5.769325 2.962028 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408633 1.950346 15 C 4.515061 3.609878 2.357350 2.456711 2.515620 16 C 5.021626 2.342412 3.625211 2.776890 2.478478 17 C 6.308378 1.345883 4.084860 4.159593 3.808994 18 C 7.042495 2.369018 3.624460 5.046846 4.811231 19 C 6.698345 3.614244 2.370423 4.869083 4.825962 20 C 5.531783 4.065520 1.370758 3.753574 3.869401 21 C 2.805791 5.808299 2.856881 2.389977 2.684932 22 C 1.767684 6.648090 4.167697 2.855954 2.967693 23 C 1.683940 8.378167 6.582271 4.419306 4.346301 24 C 2.555932 8.518775 6.050613 4.884166 4.850333 25 C 3.983919 9.739921 7.053200 6.339976 6.281830 26 C 4.668498 10.807987 8.402869 7.281489 7.189828 27 C 6.043543 11.980096 9.415935 8.618155 8.518556 28 C 6.746620 12.188974 9.271735 9.107838 9.025411 29 C 6.300378 11.259205 8.072052 8.381725 8.327968 30 C 4.995661 10.007308 6.871798 7.002019 6.964625 31 C 8.168895 13.495462 10.515166 10.530643 10.440652 32 H 8.279961 5.354386 5.189011 5.585651 6.052753 33 H 5.063367 5.665239 5.461221 2.689060 3.346026 34 H 4.731058 2.552091 4.517681 2.432075 1.978186 35 H 8.028242 2.585220 4.534032 6.084227 5.785495 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142713 7.646037 5.189883 5.071797 38 H 4.376776 10.838679 8.782633 7.122116 7.016978 39 H 6.727283 12.830894 10.437953 9.398328 9.282538 40 H 7.132944 11.617374 8.206396 9.012354 8.971453 41 H 4.948444 9.342725 5.934936 6.573761 6.569015 42 H 4.906927 6.217463 2.327462 3.293060 4.057093 43 H 3.944130 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970966 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799755 14.336608 13 C 3.584748 2.424092 1.438577 4.690168 12.118504 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621744 12.013105 16 C 4.128959 3.707501 3.435530 5.555870 12.865211 17 C 4.739477 4.269673 4.386700 6.596366 13.653340 18 C 5.442747 4.455822 4.869031 6.835580 13.626783 19 C 5.496150 3.992870 4.448830 6.124675 12.862965 20 C 4.920893 3.306764 3.458129 5.023966 12.074677 21 C 5.697209 4.539466 3.750746 2.372510 9.903793 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483336 7.956757 6.840791 2.298984 7.750851 24 C 8.862137 7.982521 7.015906 1.337236 6.839945 25 C 10.280803 9.280531 8.375349 2.432201 5.372172 26 C 11.296738 10.455785 9.466796 3.707313 4.818527 27 C 12.609024 11.668518 10.729082 4.845613 3.498969 28 C 12.992477 11.834469 11.018374 5.045460 2.586909 29 C 12.126352 10.815532 10.102160 4.204043 3.501724 30 C 10.758552 9.499743 8.753987 2.822806 4.819816 31 C 14.394060 13.180927 12.398160 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314732 33 H 2.145550 3.227011 2.126848 6.626835 14.082098 34 H 3.977158 4.111131 3.583503 5.762959 13.094668 35 H 6.245296 5.346591 5.871733 7.753986 14.288323 36 H 6.177095 4.664122 4.143041 2.547604 9.700062 37 H 9.221229 8.864562 7.693169 3.331043 7.686492 38 H 11.161215 10.527294 9.446384 4.062429 5.616076 39 H 13.418408 12.578641 11.588909 5.805577 3.479034 40 H 12.606876 11.148142 10.544996 4.840408 3.483191 41 H 10.143003 8.741463 8.103958 2.459252 5.636616 42 H 4.201460 2.488776 2.046042 4.767822 11.960935 43 H 4.001979 3.235301 2.078205 4.646494 11.916999 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200697 1.544597 0.000000 15 C 3.969641 3.590332 2.541413 1.559871 0.000000 16 C 4.068249 3.706991 3.553291 2.558529 1.394249 17 C 4.464843 4.654805 4.681796 3.822807 2.388312 18 C 4.829430 5.421922 5.065574 4.349001 2.789473 19 C 4.705825 5.310038 4.400142 3.843200 2.413313 20 C 4.257867 4.454658 3.135557 2.574508 1.390433 21 C 5.586401 4.609422 2.504910 1.470089 2.418536 22 C 6.775696 5.522048 3.585308 2.558310 3.597329 23 C 8.810226 7.226374 5.645938 4.717364 5.816125 24 C 8.980096 7.635353 5.698168 4.777196 5.733535 25 C 10.333737 9.060111 7.016695 6.142639 7.003921 26 C 11.459235 10.042829 8.131858 7.273151 8.208383 27 C 12.714984 11.361652 9.365695 8.529210 9.400263 28 C 12.954631 11.784582 9.624469 8.810891 9.551335 29 C 11.976517 10.966116 8.708468 7.909772 8.544232 30 C 10.638504 9.595859 7.369713 6.539948 7.217711 31 C 14.323017 13.191639 10.995854 10.203600 10.903062 32 H 1.077182 3.124940 4.439164 5.192284 4.710314 33 H 3.142130 1.075976 2.843078 3.315961 3.998921 34 H 4.270105 3.491407 3.787467 2.786792 2.173575 35 H 5.594878 6.364036 6.135845 5.428995 3.869163 36 H 5.832934 5.199586 2.906644 2.184959 2.662871 37 H 9.652971 7.958315 6.555198 5.661019 6.775028 38 H 11.450499 9.888725 8.170396 7.317120 8.344228 39 H 13.592625 12.154208 10.243043 9.413919 10.328691 40 H 12.348767 11.493766 9.159882 8.402480 8.915607 41 H 9.914931 9.036212 6.734843 5.929258 6.484230 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672920 4.970162 4.255709 2.982604 22 C 4.477658 5.648433 6.065568 5.463699 4.270986 23 C 6.409066 7.601728 8.196466 7.757484 6.631766 24 C 6.519626 7.605293 7.969094 7.362835 6.276770 25 C 7.820444 8.817035 9.060650 8.394185 7.386406 26 C 8.935011 9.967864 10.305223 9.708634 8.692773 27 C 10.156700 11.126664 11.373075 10.732992 9.773904 28 C 10.394769 11.263636 11.339572 10.606143 9.728409 29 C 9.460376 10.265140 10.226476 9.421730 8.585557 30 C 8.139184 9.001246 9.030706 8.243695 7.338585 31 C 11.752279 12.573113 12.587744 11.835160 11.010176 32 H 4.711198 4.820896 5.014515 4.970342 4.786034 33 H 4.038457 5.139227 6.064691 6.009279 5.066502 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856323 4.844019 3.893363 2.680818 37 H 7.262560 8.460763 9.133941 8.766012 7.656204 38 H 8.974789 10.075857 10.551241 10.042967 8.984569 39 H 11.033681 12.027620 12.334358 11.736898 10.766965 40 H 9.877124 10.584397 10.405816 9.537269 8.792074 41 H 7.477818 8.271782 8.187989 7.327410 6.460656 42 H 4.063709 5.011431 5.099785 4.184249 2.939017 43 H 4.395956 5.620864 6.103187 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719320 3.011774 2.500730 1.397178 27 C 7.205017 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253065 2.785265 29 C 6.454876 5.534887 4.956619 3.746843 2.414286 30 C 5.092364 4.154118 3.784285 2.471717 1.397916 31 C 8.775004 7.728047 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825942 9.944631 11.274392 33 H 4.644020 5.315297 6.714491 7.299644 8.749061 34 H 3.870530 4.583443 6.219691 6.559722 7.924875 35 H 6.000106 7.053453 9.130947 8.871192 9.900861 36 H 1.080614 2.084953 4.448921 3.860596 4.914488 37 H 4.827793 3.478534 1.077196 2.227838 2.931297 38 H 6.191055 4.831546 2.704729 2.735679 2.158688 39 H 8.137435 6.859311 5.045370 4.639825 3.394119 40 H 6.934148 6.174694 5.898709 4.612131 3.394926 41 H 4.461766 3.764196 4.055201 2.659209 2.141463 42 H 2.690030 3.883690 6.084167 5.897229 7.090286 43 H 2.824692 3.557196 5.283774 5.475857 6.797073 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433713 13.669896 13.855807 12.831336 11.510476 33 H 9.619318 10.968807 11.509261 10.800010 9.427963 34 H 8.924520 10.201555 10.579954 9.758804 8.417825 35 H 11.140948 12.162584 12.076055 10.946877 9.806305 36 H 6.237847 7.306338 7.293497 6.203939 4.908268 37 H 2.876027 4.206239 5.250980 5.289531 4.302839 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288244 9.436574 9.547713 8.533195 7.248818 43 H 7.799617 9.052624 9.415956 8.609914 7.284267 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928816 4.153570 0.000000 34 H 11.964321 4.994228 3.572082 0.000000 35 H 13.280465 5.614159 7.027093 4.251232 0.000000 36 H 8.608950 6.639789 5.408615 4.507400 5.821526 37 H 6.581287 10.686171 7.341757 6.964652 10.052448 38 H 4.567735 12.459298 9.360150 8.835098 11.415522 39 H 2.664615 14.568431 11.695919 11.010577 13.124773 40 H 2.667203 13.149469 11.415258 10.275603 11.068299 41 H 4.584696 10.739290 8.978297 7.870162 8.950803 42 H 10.869886 4.577123 3.827890 4.524860 6.133987 43 H 10.791524 5.146400 2.780893 4.434264 7.180138 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589918 2.204806 0.000000 39 H 8.304155 4.648186 2.447511 0.000000 40 H 6.526452 6.310848 4.945001 4.290606 0.000000 41 H 4.100049 4.783141 4.286676 4.943769 2.473745 42 H 2.673121 7.055218 8.455066 10.365385 8.872113 43 H 3.378780 6.106330 7.748909 9.869352 9.142152 41 42 43 41 H 0.000000 42 H 6.512704 0.000000 43 H 6.771137 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356215 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708400111 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356278225 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= 0.000045 -0.000026 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1525. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 933 570. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1692 219. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000541 -0.000000201 -0.000000357 2 9 -0.000001710 0.000001610 0.000000712 3 9 0.000000239 0.000000007 0.000000111 4 8 -0.000001192 0.000000002 -0.000000445 5 1 -0.000001213 0.000000372 -0.000000174 6 7 -0.000001979 -0.000000282 -0.000000947 7 7 -0.000001268 -0.000000307 -0.000000731 8 7 -0.000000969 -0.000000421 -0.000000755 9 7 0.000000590 -0.000000180 0.000000064 10 7 0.000003284 -0.000000408 0.000000938 11 6 -0.000001648 -0.000000202 -0.000000757 12 6 -0.000002039 -0.000000315 -0.000001128 13 6 -0.000000616 -0.000000506 -0.000000735 14 6 -0.000000561 -0.000000064 -0.000000234 15 6 -0.000000703 0.000000478 0.000000039 16 6 -0.000001211 0.000000797 0.000000240 17 6 -0.000001263 0.000001108 0.000000517 18 6 -0.000000733 0.000001257 0.000000769 19 6 -0.000000179 0.000000743 0.000000673 20 6 -0.000000227 0.000000423 0.000000170 21 6 -0.000000055 -0.000000132 -0.000000089 22 6 0.000000074 -0.000000035 -0.000000078 23 6 0.000000002 -0.000000176 -0.000000150 24 6 0.000000583 -0.000000213 0.000000032 25 6 0.000001187 -0.000000268 0.000000252 26 6 0.000001190 -0.000000327 0.000000165 27 6 0.000001746 -0.000000365 0.000000361 28 6 0.000002266 -0.000000329 0.000000594 29 6 0.000002247 -0.000000273 0.000000635 30 6 0.000001707 -0.000000215 0.000000493 31 6 0.000002850 -0.000000402 0.000000744 32 1 -0.000001762 -0.000000121 -0.000000779 33 1 -0.000001964 -0.000000377 -0.000001086 34 1 -0.000001573 0.000000816 0.000000118 35 1 -0.000000780 0.000001547 0.000001015 36 1 0.000000378 -0.000000130 0.000000029 37 1 -0.000000109 -0.000000237 -0.000000229 38 1 0.000000785 -0.000000365 -0.000000013 39 1 0.000001745 -0.000000428 0.000000303 40 1 0.000002676 -0.000000249 0.000000834 41 1 0.000001691 -0.000000171 0.000000510 42 1 -0.000000236 -0.000000654 -0.000000650 43 1 -0.000000710 -0.000000806 -0.000000980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003284 RMS 0.000000948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000027 Search for a local minimum. Step number 31 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 31 DE= 1.27D-11 DEPred=-7.07D-12 R=-1.80D+00 Trust test=-1.80D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00105 0.00392 0.00560 0.00635 0.01131 Eigenvalues --- 0.01182 0.01374 0.01529 0.01611 0.01839 Eigenvalues --- 0.01862 0.01888 0.01927 0.02077 0.02118 Eigenvalues --- 0.02123 0.02158 0.02182 0.02188 0.02224 Eigenvalues --- 0.02226 0.02240 0.02253 0.02258 0.02266 Eigenvalues --- 0.02301 0.02356 0.02460 0.02495 0.02525 Eigenvalues --- 0.02603 0.03546 0.03667 0.04746 0.05322 Eigenvalues --- 0.05563 0.06439 0.06486 0.07005 0.07505 Eigenvalues --- 0.07935 0.08221 0.09239 0.12152 0.12797 Eigenvalues --- 0.15594 0.15854 0.15931 0.15980 0.16002 Eigenvalues --- 0.16003 0.16006 0.16018 0.16084 0.16137 Eigenvalues --- 0.16198 0.16920 0.19850 0.21826 0.22052 Eigenvalues --- 0.22776 0.23010 0.23346 0.23647 0.23845 Eigenvalues --- 0.23959 0.24258 0.24820 0.24907 0.25011 Eigenvalues --- 0.25127 0.25681 0.25859 0.25988 0.26634 Eigenvalues --- 0.28002 0.29138 0.33108 0.33826 0.34871 Eigenvalues --- 0.34917 0.35444 0.35502 0.35801 0.35863 Eigenvalues --- 0.35874 0.35912 0.35954 0.36083 0.36163 Eigenvalues --- 0.36322 0.36462 0.36830 0.38980 0.40684 Eigenvalues --- 0.41024 0.41356 0.42083 0.42311 0.42963 Eigenvalues --- 0.43779 0.45191 0.45403 0.46189 0.46590 Eigenvalues --- 0.46923 0.47263 0.47318 0.47980 0.49473 Eigenvalues --- 0.50321 0.52142 0.52361 0.52581 0.54040 Eigenvalues --- 0.54445 0.54724 0.55624 0.56113 0.57131 Eigenvalues --- 0.60796 0.67175 1.28874 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.42029311D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.05109345D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003407 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 -0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91886 -0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 -0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 -0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 -0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 -0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 -0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 -0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 -0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 -0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 -0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 -0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 -0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 -0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 -0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13431 D5 -2.85223 0.00000 0.00000 0.00000 0.00000 -2.85222 D6 -0.77522 -0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 0.00000 0.00000 0.00000 0.00000 3.02519 D19 -0.11895 -0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09302 D46 -3.03093 0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90182 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00001 0.00001 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07770 0.00000 0.00000 0.00005 0.00005 -3.07765 D80 0.06457 0.00000 0.00000 0.00005 0.00005 0.06462 D81 0.07530 0.00000 0.00000 0.00006 0.00006 0.07536 D82 -3.06561 0.00000 0.00000 0.00006 0.00006 -3.06556 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00001 0.00001 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-8.097121D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233963 5.336064 7.763112 2 9 0 -0.209399 7.358291 1.454099 3 9 0 3.029561 10.099840 4.840815 4 8 0 2.783122 5.893664 5.091162 5 1 0 1.838034 5.707575 5.036008 6 7 0 4.851965 6.240104 1.504170 7 7 0 4.808769 8.241227 2.550053 8 7 0 4.710838 7.232897 3.444445 9 7 0 1.916307 7.709221 8.767770 10 7 0 -0.156709 9.187806 15.911228 11 6 0 4.895031 7.593321 1.406767 12 6 0 4.725915 6.052015 2.801497 13 6 0 4.463368 7.507974 4.834623 14 6 0 2.973940 7.286568 5.178663 15 6 0 2.074391 8.054484 4.161651 16 6 0 1.282075 7.344792 3.260260 17 6 0 0.549358 8.050818 2.323637 18 6 0 0.525411 9.443978 2.303929 19 6 0 1.347051 10.131595 3.171367 20 6 0 2.119890 9.440134 4.055791 21 6 0 2.621982 7.813804 6.505053 22 6 0 2.249852 7.098283 7.625129 23 6 0 1.780200 5.496557 9.376802 24 6 0 1.658573 6.838350 9.749277 25 6 0 1.271825 7.320941 11.080665 26 6 0 1.069436 6.441031 12.146921 27 6 0 0.701854 6.917132 13.391368 28 6 0 0.532261 8.290730 13.584712 29 6 0 0.734563 9.179567 12.524838 30 6 0 1.101585 8.693338 11.284909 31 6 0 0.152074 8.786244 14.868942 32 1 0 4.999132 8.114549 0.469855 33 1 0 4.645928 5.110873 3.316839 34 1 0 1.267077 6.266254 3.226284 35 1 0 -0.180079 9.936468 1.642539 36 1 0 2.637969 8.887359 6.627331 37 1 0 1.614047 4.623523 9.985535 38 1 0 1.201968 5.376805 12.016285 39 1 0 0.547087 6.233944 14.213273 40 1 0 0.602712 10.240431 12.678911 41 1 0 1.259816 9.370012 10.458550 42 1 0 4.745253 8.537388 5.020328 43 1 0 5.057007 6.840050 5.455608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061379 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780625 4.443751 4.555198 0.964812 0.000000 6 N 6.844383 5.183653 5.417742 4.155315 4.673462 7 N 6.499660 5.211785 3.444940 4.008931 4.628674 8 N 5.327642 5.309043 3.604984 2.867282 3.621143 9 N 2.596559 7.624406 4.730261 4.191070 4.235417 10 N 9.324324 14.572525 11.555871 11.686223 11.591437 11 C 7.251180 5.110057 4.642769 4.574249 5.106139 12 C 5.598217 5.280072 4.839558 3.007006 3.667633 13 C 4.273580 5.769324 2.962029 2.344149 3.189728 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515063 3.609878 2.357350 2.456711 2.515620 16 C 5.021629 2.342412 3.625211 2.776889 2.478477 17 C 6.308382 1.345883 4.084861 4.159593 3.808994 18 C 7.042499 2.369018 3.624460 5.046845 4.811230 19 C 6.698348 3.614244 2.370423 4.869083 4.825961 20 C 5.531785 4.065520 1.370758 3.753574 3.869401 21 C 2.805791 5.808300 2.856881 2.389977 2.684933 22 C 1.767684 6.648093 4.167697 2.855954 2.967694 23 C 1.683940 8.378173 6.582271 4.419305 4.346305 24 C 2.555932 8.518781 6.050613 4.884166 4.850336 25 C 3.983918 9.739928 7.053201 6.339976 6.281833 26 C 4.668497 10.808018 8.402866 7.281489 7.189839 27 C 6.043542 11.980126 9.415934 8.618155 8.518566 28 C 6.746619 12.188982 9.271737 9.107837 9.025413 29 C 6.300377 11.259191 8.072058 8.381724 8.327962 30 C 4.995661 10.007291 6.871804 7.002018 6.964618 31 C 8.168894 13.495471 10.515169 10.530642 10.440654 32 H 8.279960 5.354386 5.189016 5.585651 6.052752 33 H 5.063361 5.665236 5.461222 2.689057 3.346022 34 H 4.731060 2.552091 4.517681 2.432074 1.978185 35 H 8.028246 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414783 9.142720 7.646037 5.189884 5.071801 38 H 4.376775 10.838729 8.782626 7.122116 7.016998 39 H 6.727282 12.830938 10.437950 9.398328 9.282554 40 H 7.132943 11.617343 8.206406 9.012353 8.971441 41 H 4.948443 9.342685 5.934946 6.573759 6.568998 42 H 4.906925 6.217462 2.327463 3.293061 4.057093 43 H 3.944126 6.634432 3.887768 2.489783 3.438074 6 7 8 9 10 6 N 0.000000 7 N 2.258370 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441562 12 C 1.316937 2.205162 1.344653 6.799753 14.336605 13 C 3.584748 2.424092 1.438577 4.690167 12.118503 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250776 3.179457 2.853111 4.621745 12.013109 16 C 4.128960 3.707501 3.435529 5.555873 12.865216 17 C 4.739477 4.269672 4.386699 6.596370 13.653348 18 C 5.442747 4.455821 4.869030 6.835584 13.626793 19 C 5.496151 3.992870 4.448830 6.124678 12.862974 20 C 4.920895 3.306765 3.458129 5.023968 12.074683 21 C 5.697209 4.539466 3.750746 2.372510 9.903794 22 C 6.706237 5.797480 4.853112 1.337956 8.877898 23 C 8.483333 7.956755 6.840788 2.298984 7.750849 24 C 8.862135 7.982519 7.015903 1.337236 6.839944 25 C 10.280801 9.280530 8.375346 2.432201 5.372172 26 C 11.296728 10.455774 9.466782 3.707312 4.818527 27 C 12.609016 11.668508 10.729070 4.845613 3.498969 28 C 12.992475 11.834470 11.018373 5.045460 2.586909 29 C 12.126358 10.815543 10.102169 4.204045 3.501724 30 C 10.758558 9.499754 8.753998 2.822808 4.819816 31 C 14.394059 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861348 16.314735 33 H 2.145550 3.227011 2.126848 6.626831 14.082093 34 H 3.977158 4.111130 3.583501 5.762961 13.094672 35 H 6.245296 5.346590 5.871732 7.753991 14.288335 36 H 6.177096 4.664124 4.143041 2.547604 9.700064 37 H 9.221226 8.864561 7.693167 3.331043 7.686487 38 H 11.161198 10.527273 9.446359 4.062425 5.616076 39 H 13.418395 12.578625 11.588891 5.805576 3.479034 40 H 12.606887 11.148161 10.545014 4.840411 3.483190 41 H 10.143016 8.741484 8.103979 2.459256 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960936 43 H 4.001979 3.235300 2.078205 4.646491 11.916996 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244041 3.200696 1.544597 0.000000 15 C 3.969643 3.590331 2.541413 1.559871 0.000000 16 C 4.068249 3.706989 3.553291 2.558529 1.394249 17 C 4.464843 4.654803 4.681795 3.822807 2.388312 18 C 4.829431 5.421920 5.065573 4.349001 2.789473 19 C 4.705826 5.310037 4.400141 3.843200 2.413313 20 C 4.257869 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522046 3.585307 2.558310 3.597331 23 C 8.810224 7.226369 5.645935 4.717364 5.816127 24 C 8.980095 7.635349 5.698165 4.777195 5.733537 25 C 10.333736 9.060107 7.016692 6.142638 7.003924 26 C 11.459226 10.042815 8.131842 7.273149 8.208393 27 C 12.714976 11.361640 9.365680 8.529208 9.400272 28 C 12.954631 11.784579 9.624467 8.810891 9.551338 29 C 11.976525 10.966122 8.708479 7.909775 8.544229 30 C 10.638513 9.595866 7.369726 6.539951 7.217707 31 C 14.323018 13.191636 10.995853 10.203600 10.903066 32 H 1.077182 3.124939 4.439164 5.192285 4.710316 33 H 3.142129 1.075976 2.843078 3.315959 3.998919 34 H 4.270105 3.491404 3.787466 2.786791 2.173575 35 H 5.594878 6.364034 6.135844 5.428995 3.869163 36 H 5.832936 5.199586 2.906645 2.184959 2.662871 37 H 9.652969 7.958312 6.555195 5.661019 6.775030 38 H 11.450481 9.888702 8.170366 7.317114 8.344242 39 H 13.592612 12.154190 10.243021 9.413916 10.328704 40 H 12.348782 11.493778 9.159903 8.402484 8.915600 41 H 9.914947 9.036227 6.734870 5.929263 6.484218 42 H 3.737849 3.331765 1.083346 2.174205 2.846757 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672921 4.970163 4.255710 2.982605 22 C 4.477660 5.648436 6.065571 5.463701 4.270988 23 C 6.409070 7.601734 8.196472 7.757488 6.631768 24 C 6.519629 7.605299 7.969100 7.362840 6.276773 25 C 7.820448 8.817042 9.060657 8.394191 7.386410 26 C 8.935029 9.967889 10.305248 9.708652 8.692783 27 C 10.156717 11.126688 11.373099 10.733009 9.773913 28 C 10.394774 11.263644 11.339581 10.606151 9.728414 29 C 9.460368 10.265129 10.226467 9.421726 8.585557 30 C 8.139173 9.001233 9.030694 8.243689 7.338583 31 C 11.752284 12.573121 12.587753 11.835168 11.010182 32 H 4.711200 4.820898 5.014518 4.970345 4.786036 33 H 4.038454 5.139224 6.064689 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262564 8.460769 9.133947 8.766016 7.656206 38 H 8.974818 10.075896 10.551279 10.042991 8.984581 39 H 11.033706 12.027655 12.334393 11.736921 10.766978 40 H 9.877106 10.584373 10.405794 9.537257 8.792070 41 H 7.477793 8.271749 8.187958 7.327391 6.460648 42 H 4.063708 5.011430 5.099784 4.184248 2.939016 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547542 1.468014 0.000000 26 C 6.010456 4.719318 3.011773 2.500729 1.397178 27 C 7.205015 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203005 4.253064 2.785264 29 C 6.454879 5.534888 4.956616 3.746843 2.414286 30 C 5.092368 4.154119 3.784283 2.471717 1.397916 31 C 8.775005 7.728047 6.605788 5.681092 4.213312 32 H 6.493451 7.732353 9.825940 9.944631 11.274392 33 H 4.644018 5.315293 6.714484 7.299638 8.749055 34 H 3.870530 4.583443 6.219694 6.559725 7.924878 35 H 6.000107 7.053456 9.130954 8.871199 9.900870 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478534 1.077196 2.227837 2.931295 38 H 6.191049 4.831542 2.704730 2.735677 2.158687 39 H 8.137432 6.859310 5.045370 4.639825 3.394118 40 H 6.934154 6.174696 5.898707 4.612131 3.394926 41 H 4.461773 3.764199 4.055198 2.659209 2.141463 42 H 2.690030 3.883689 6.084164 5.897226 7.090285 43 H 2.824691 3.557194 5.283768 5.475851 6.797068 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433706 13.669890 13.855809 12.831345 11.510485 33 H 9.619302 10.968793 11.509256 10.800013 9.427967 34 H 8.924538 10.201571 10.579957 9.758794 8.417812 35 H 11.140979 12.162614 12.076066 10.946867 9.806291 36 H 6.237844 7.306335 7.293499 6.203945 4.908274 37 H 2.876026 4.206237 5.250975 5.289526 4.302834 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400257 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288225 9.436558 9.547713 8.533212 7.248836 43 H 7.799591 9.052601 9.415951 8.609929 7.284284 31 32 33 34 35 31 C 0.000000 32 H 15.207854 0.000000 33 H 12.928811 4.153570 0.000000 34 H 11.964324 4.994229 3.572078 0.000000 35 H 13.280477 5.614161 7.027090 4.251232 0.000000 36 H 8.608952 6.639791 5.408614 4.507399 5.821527 37 H 6.581282 10.686170 7.341752 6.964656 10.052455 38 H 4.567735 12.459283 9.360125 8.835128 11.415568 39 H 2.664615 14.568422 11.695899 11.010602 13.124816 40 H 2.667203 13.149483 11.415268 10.275583 11.068272 41 H 4.584696 10.739306 8.978310 7.870135 8.950766 42 H 10.869886 4.577122 3.827890 4.524859 6.133985 43 H 10.791520 5.146399 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589910 2.204810 0.000000 39 H 8.304151 4.648185 2.447511 0.000000 40 H 6.526461 6.310842 4.945002 4.290606 0.000000 41 H 4.100061 4.783135 4.286676 4.943769 2.473746 42 H 2.673123 7.055216 8.455032 10.365360 8.872141 43 H 3.378780 6.106326 7.748864 9.869318 9.142179 41 42 43 41 H 0.000000 42 H 6.512741 0.000000 43 H 6.771174 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356218 0.0584773 0.0557155 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7707891712 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7355769819 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3006. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2285 2107. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3006. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1692 219. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 A.U. after 5 cycles NFock= 5 Conv=0.77D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000529 -0.000000127 -0.000000317 2 9 -0.000001754 0.000001568 0.000000684 3 9 0.000000300 -0.000000011 0.000000094 4 8 -0.000001128 0.000000078 -0.000000404 5 1 -0.000001239 0.000000362 -0.000000143 6 7 -0.000002232 -0.000000178 -0.000001011 7 7 -0.000000991 -0.000000355 -0.000000717 8 7 -0.000001265 -0.000000398 -0.000000816 9 7 0.000000615 -0.000000176 0.000000103 10 7 0.000003292 -0.000000423 0.000000906 11 6 -0.000001661 -0.000000199 -0.000000853 12 6 -0.000001630 -0.000000366 -0.000000960 13 6 -0.000000697 -0.000000530 -0.000000739 14 6 -0.000000661 -0.000000066 -0.000000305 15 6 -0.000000669 0.000000390 0.000000104 16 6 -0.000001160 0.000000805 0.000000251 17 6 -0.000001209 0.000001256 0.000000557 18 6 -0.000000757 0.000001161 0.000000745 19 6 -0.000000283 0.000000875 0.000000525 20 6 -0.000000251 0.000000323 0.000000319 21 6 -0.000000042 -0.000000082 -0.000000108 22 6 0.000000009 -0.000000162 -0.000000083 23 6 0.000000026 -0.000000217 -0.000000180 24 6 0.000000624 -0.000000205 0.000000043 25 6 0.000001149 -0.000000259 0.000000224 26 6 0.000001182 -0.000000336 0.000000182 27 6 0.000001712 -0.000000398 0.000000340 28 6 0.000002266 -0.000000341 0.000000600 29 6 0.000002285 -0.000000257 0.000000645 30 6 0.000001719 -0.000000222 0.000000462 31 6 0.000002836 -0.000000364 0.000000808 32 1 -0.000001775 -0.000000114 -0.000000791 33 1 -0.000001945 -0.000000383 -0.000001097 34 1 -0.000001586 0.000000824 0.000000073 35 1 -0.000000758 0.000001539 0.000001044 36 1 0.000000367 -0.000000134 0.000000031 37 1 -0.000000111 -0.000000218 -0.000000250 38 1 0.000000757 -0.000000354 -0.000000006 39 1 0.000001732 -0.000000432 0.000000306 40 1 0.000002688 -0.000000231 0.000000841 41 1 0.000001716 -0.000000168 0.000000525 42 1 -0.000000245 -0.000000651 -0.000000655 43 1 -0.000000700 -0.000000825 -0.000000976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003292 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000022 Search for a local minimum. Step number 32 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 DE= 5.00D-12 DEPred=-8.10D-12 R=-6.18D-01 Trust test=-6.18D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00103 0.00383 0.00559 0.00636 0.01137 Eigenvalues --- 0.01185 0.01379 0.01527 0.01611 0.01839 Eigenvalues --- 0.01858 0.01884 0.01940 0.02076 0.02118 Eigenvalues --- 0.02123 0.02155 0.02182 0.02188 0.02224 Eigenvalues --- 0.02226 0.02240 0.02253 0.02258 0.02263 Eigenvalues --- 0.02301 0.02357 0.02461 0.02495 0.02525 Eigenvalues --- 0.02605 0.03548 0.03668 0.04733 0.05323 Eigenvalues --- 0.05564 0.06442 0.06487 0.07020 0.07508 Eigenvalues --- 0.07930 0.08220 0.09241 0.12144 0.12798 Eigenvalues --- 0.15595 0.15853 0.15927 0.15981 0.16002 Eigenvalues --- 0.16003 0.16006 0.16017 0.16084 0.16135 Eigenvalues --- 0.16179 0.16920 0.19860 0.21851 0.22052 Eigenvalues --- 0.22754 0.23008 0.23351 0.23648 0.23841 Eigenvalues --- 0.23960 0.24258 0.24825 0.24903 0.25007 Eigenvalues --- 0.25135 0.25690 0.25859 0.25965 0.26651 Eigenvalues --- 0.27993 0.29144 0.33105 0.33750 0.34870 Eigenvalues --- 0.34910 0.35441 0.35501 0.35801 0.35862 Eigenvalues --- 0.35875 0.35914 0.35954 0.36080 0.36166 Eigenvalues --- 0.36321 0.36456 0.36841 0.38968 0.40695 Eigenvalues --- 0.41046 0.41365 0.42084 0.42313 0.42964 Eigenvalues --- 0.43790 0.45207 0.45360 0.46191 0.46570 Eigenvalues --- 0.46930 0.47262 0.47319 0.47995 0.49478 Eigenvalues --- 0.50317 0.52138 0.52355 0.52584 0.53995 Eigenvalues --- 0.54429 0.54712 0.55625 0.56132 0.57141 Eigenvalues --- 0.60787 0.67181 1.28862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.08478748D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02521530D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003787 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 -0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 -0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 -0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 -0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 -0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 -0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 -0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 -0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 -0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 -0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 -0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 -0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 -0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85222 -0.00000 0.00000 -0.00000 -0.00000 -2.85223 D6 -0.77522 -0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02519 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09302 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90182 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 -0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 -0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00001 -0.00001 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07765 -0.00000 0.00000 -0.00006 -0.00006 -3.07771 D80 0.06462 -0.00000 0.00000 -0.00006 -0.00006 0.06456 D81 0.07536 -0.00000 0.00000 -0.00006 -0.00006 0.07530 D82 -3.06556 -0.00000 0.00000 -0.00006 -0.00006 -3.06562 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00001 -0.00001 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 -0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-8.807270D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233984 5.336064 7.763116 2 9 0 -0.209406 7.358262 1.454110 3 9 0 3.029545 10.099841 4.840811 4 8 0 2.783140 5.893664 5.091164 5 1 0 1.838054 5.707567 5.036014 6 7 0 4.851969 6.240120 1.504165 7 7 0 4.808759 8.241243 2.550048 8 7 0 4.710841 7.232912 3.444441 9 7 0 1.916312 7.709220 8.767770 10 7 0 -0.156718 9.187812 15.911222 11 6 0 4.895022 7.593337 1.406762 12 6 0 4.725927 6.052030 2.801493 13 6 0 4.463372 7.507987 4.834620 14 6 0 2.973947 7.286569 5.178664 15 6 0 2.074388 8.054476 4.161653 16 6 0 1.282075 7.344777 3.260266 17 6 0 0.549348 8.050796 2.323645 18 6 0 0.525390 9.443956 2.303936 19 6 0 1.347028 10.131581 3.171370 20 6 0 2.119875 9.440127 4.055791 21 6 0 2.621987 7.813804 6.505054 22 6 0 2.249862 7.098282 7.625131 23 6 0 1.780215 5.496556 9.376804 24 6 0 1.658580 6.838348 9.749278 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069370 6.441027 12.146905 27 6 0 0.701786 6.917129 13.391350 28 6 0 0.532258 8.290733 13.584709 29 6 0 0.734626 9.179574 12.524851 30 6 0 1.101650 8.693343 11.284924 31 6 0 0.152067 8.786249 14.868937 32 1 0 4.999114 8.114566 0.469849 33 1 0 4.645951 5.110887 3.316836 34 1 0 1.267086 6.266239 3.226291 35 1 0 -0.180108 9.936439 1.642549 36 1 0 2.637968 8.887359 6.627330 37 1 0 1.614070 4.623521 9.985539 38 1 0 1.201848 5.376795 12.016257 39 1 0 0.546965 6.233938 14.213242 40 1 0 0.602826 10.240443 12.678935 41 1 0 1.259933 9.370021 10.458577 42 1 0 4.745249 8.537403 5.020323 43 1 0 5.057018 6.840068 5.455603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061373 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780622 4.443751 4.555198 0.964812 0.000000 6 N 6.844387 5.183654 5.417738 4.155315 4.673463 7 N 6.499663 5.211786 3.444936 4.008932 4.628675 8 N 5.327646 5.309045 3.604981 2.867283 3.621144 9 N 2.596559 7.624400 4.730261 4.191070 4.235416 10 N 9.324326 14.572512 11.555867 11.686224 11.591435 11 C 7.251182 5.110057 4.642764 4.574249 5.106138 12 C 5.598222 5.280075 4.839556 3.007008 3.667635 13 C 4.273584 5.769325 2.962027 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408633 1.950346 15 C 4.515060 3.609878 2.357350 2.456711 2.515619 16 C 5.021625 2.342412 3.625211 2.776889 2.478477 17 C 6.308377 1.345883 4.084860 4.159593 3.808994 18 C 7.042493 2.369018 3.624460 5.046846 4.811230 19 C 6.698344 3.614244 2.370423 4.869083 4.825961 20 C 5.531782 4.065520 1.370758 3.753574 3.869401 21 C 2.805791 5.808299 2.856881 2.389977 2.684933 22 C 1.767684 6.648088 4.167697 2.855955 2.967693 23 C 1.683940 8.378163 6.582271 4.419306 4.346301 24 C 2.555932 8.518772 6.050613 4.884167 4.850333 25 C 3.983919 9.739917 7.053200 6.339976 6.281830 26 C 4.668498 10.807980 8.402869 7.281489 7.189827 27 C 6.043543 11.980090 9.415935 8.618155 8.518556 28 C 6.746621 12.188970 9.271735 9.107838 9.025411 29 C 6.300378 11.259204 8.072051 8.381725 8.327969 30 C 4.995661 10.007307 6.871797 7.002019 6.964627 31 C 8.168895 13.495458 10.515166 10.530643 10.440652 32 H 8.279961 5.354386 5.189010 5.585651 6.052752 33 H 5.063368 5.665239 5.461221 2.689060 3.346026 34 H 4.731057 2.552091 4.517681 2.432074 1.978185 35 H 8.028240 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142710 7.646036 5.189883 5.071797 38 H 4.376776 10.838671 8.782634 7.122117 7.016977 39 H 6.727283 12.830886 10.437953 9.398328 9.282537 40 H 7.132944 11.617374 8.206395 9.012354 8.971455 41 H 4.948444 9.342727 5.934935 6.573761 6.569017 42 H 4.906928 6.217464 2.327462 3.293060 4.057093 43 H 3.944131 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970966 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799756 14.336608 13 C 3.584748 2.424092 1.438577 4.690169 12.118505 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621743 12.013103 16 C 4.128960 3.707501 3.435531 5.555869 12.865208 17 C 4.739477 4.269673 4.386700 6.596364 13.653336 18 C 5.442747 4.455821 4.869031 6.835578 13.626779 19 C 5.496149 3.992869 4.448830 6.124673 12.862962 20 C 4.920892 3.306763 3.458128 5.023965 12.074675 21 C 5.697209 4.539465 3.750746 2.372510 9.903792 22 C 6.706238 5.797480 4.853114 1.337956 8.877898 23 C 8.483337 7.956757 6.840792 2.298984 7.750851 24 C 8.862138 7.982521 7.015906 1.337236 6.839945 25 C 10.280804 9.280531 8.375349 2.432201 5.372172 26 C 11.296739 10.455786 9.466798 3.707313 4.818527 27 C 12.609025 11.668519 10.729084 4.845614 3.498969 28 C 12.992477 11.834469 11.018375 5.045460 2.586909 29 C 12.126352 10.815531 10.102159 4.204043 3.501724 30 C 10.758551 9.499742 8.753987 2.822806 4.819816 31 C 14.394060 13.180927 12.398161 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314731 33 H 2.145550 3.227011 2.126848 6.626836 14.082099 34 H 3.977159 4.111131 3.583503 5.762958 13.094666 35 H 6.245296 5.346591 5.871733 7.753984 14.288318 36 H 6.177095 4.664122 4.143040 2.547604 9.700061 37 H 9.221230 8.864563 7.693170 3.331043 7.686493 38 H 11.161218 10.527297 9.446387 4.062429 5.616076 39 H 13.418410 12.578643 11.588912 5.805577 3.479034 40 H 12.606875 11.148140 10.544995 4.840407 3.483191 41 H 10.143002 8.741460 8.103956 2.459252 5.636616 42 H 4.201460 2.488776 2.046042 4.767823 11.960936 43 H 4.001979 3.235301 2.078205 4.646495 11.917001 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200697 1.544597 0.000000 15 C 3.969641 3.590332 2.541413 1.559871 0.000000 16 C 4.068249 3.706991 3.553291 2.558529 1.394249 17 C 4.464842 4.654805 4.681796 3.822807 2.388312 18 C 4.829430 5.421921 5.065574 4.349001 2.789473 19 C 4.705824 5.310038 4.400142 3.843200 2.413313 20 C 4.257867 4.454657 3.135557 2.574508 1.390433 21 C 5.586400 4.609422 2.504910 1.470089 2.418535 22 C 6.775696 5.522049 3.585309 2.558310 3.597329 23 C 8.810226 7.226375 5.645939 4.717364 5.816123 24 C 8.980096 7.635353 5.698170 4.777196 5.733533 25 C 10.333737 9.060112 7.016696 6.142638 7.003920 26 C 11.459236 10.042830 8.131861 7.273152 8.208381 27 C 12.714985 11.361654 9.365697 8.529210 9.400260 28 C 12.954631 11.784583 9.624470 8.810890 9.551333 29 C 11.976516 10.966116 8.708467 7.909772 8.544231 30 C 10.638503 9.595859 7.369713 6.539948 7.217711 31 C 14.323017 13.191639 10.995855 10.203600 10.903061 32 H 1.077182 3.124939 4.439164 5.192284 4.710313 33 H 3.142129 1.075976 2.843078 3.315960 3.998921 34 H 4.270105 3.491407 3.787467 2.786792 2.173575 35 H 5.594878 6.364036 6.135845 5.428994 3.869163 36 H 5.832934 5.199586 2.906644 2.184959 2.662870 37 H 9.652971 7.958317 6.555199 5.661019 6.775027 38 H 11.450501 9.888728 8.170400 7.317120 8.344225 39 H 13.592626 12.154210 10.243046 9.413919 10.328689 40 H 12.348765 11.493765 9.159881 8.402479 8.915606 41 H 9.914929 9.036211 6.734841 5.929258 6.484230 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121501 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541750 4.672919 4.970161 4.255709 2.982604 22 C 4.477657 5.648432 6.065566 5.463698 4.270986 23 C 6.409064 7.601726 8.196463 7.757482 6.631764 24 C 6.519623 7.605291 7.969091 7.362833 6.276769 25 C 7.820441 8.817032 9.060647 8.394182 7.386405 26 C 8.935007 9.967859 10.305218 9.708631 8.692772 27 C 10.156696 11.126659 11.373070 10.732988 9.773902 28 C 10.394767 11.263633 11.339568 10.606140 9.728407 29 C 9.460375 10.265138 10.226474 9.421728 8.585556 30 C 8.139183 9.001245 9.030705 8.243694 7.338584 31 C 11.752276 12.573109 12.587740 11.835157 11.010175 32 H 4.711198 4.820896 5.014515 4.970341 4.786033 33 H 4.038457 5.139227 6.064691 6.009278 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893363 2.680818 37 H 7.262558 8.460760 9.133938 8.766010 7.656203 38 H 8.974784 10.075851 10.551235 10.042962 8.984567 39 H 11.033677 12.027614 12.334352 11.736893 10.766963 40 H 9.877124 10.584397 10.405815 9.537269 8.792073 41 H 7.477819 8.271783 8.187990 7.327410 6.460656 42 H 4.063710 5.011431 5.099786 4.184249 2.939017 43 H 4.395956 5.620864 6.103187 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796046 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719320 3.011774 2.500730 1.397178 27 C 7.205018 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253065 2.785265 29 C 6.454875 5.534887 4.956619 3.746843 2.414286 30 C 5.092364 4.154118 3.784285 2.471717 1.397916 31 C 8.775004 7.728047 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825942 9.944631 11.274392 33 H 4.644020 5.315298 6.714492 7.299645 8.749062 34 H 3.870529 4.583441 6.219689 6.559720 7.924872 35 H 6.000105 7.053451 9.130944 8.871188 9.900857 36 H 1.080614 2.084953 4.448921 3.860596 4.914488 37 H 4.827792 3.478534 1.077196 2.227838 2.931298 38 H 6.191056 4.831546 2.704729 2.735679 2.158688 39 H 8.137436 6.859312 5.045370 4.639825 3.394119 40 H 6.934147 6.174694 5.898709 4.612131 3.394926 41 H 4.461765 3.764196 4.055201 2.659209 2.141463 42 H 2.690030 3.883690 6.084168 5.897230 7.090287 43 H 2.824692 3.557198 5.283776 5.475859 6.797075 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433714 13.669896 13.855807 12.831335 11.510475 33 H 9.619320 10.968809 11.509262 10.800010 9.427963 34 H 8.924516 10.201551 10.579951 9.758803 8.417824 35 H 11.140942 12.162578 12.076051 10.946875 9.806303 36 H 6.237848 7.306338 7.293497 6.203938 4.908268 37 H 2.876027 4.206240 5.250980 5.289532 4.302840 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288247 9.436576 9.547714 8.533195 7.248817 43 H 7.799621 9.052628 9.415958 8.609914 7.284267 31 32 33 34 35 31 C 0.000000 32 H 15.207851 0.000000 33 H 12.928817 4.153570 0.000000 34 H 11.964319 4.994229 3.572082 0.000000 35 H 13.280460 5.614159 7.027093 4.251232 0.000000 36 H 8.608949 6.639788 5.408615 4.507400 5.821526 37 H 6.581287 10.686171 7.341759 6.964650 10.052445 38 H 4.567735 12.459299 9.360154 8.835093 11.415514 39 H 2.664615 14.568433 11.695922 11.010572 13.124766 40 H 2.667203 13.149467 11.415258 10.275603 11.068298 41 H 4.584696 10.739288 8.978296 7.870163 8.950804 42 H 10.869887 4.577123 3.827890 4.524860 6.133988 43 H 10.791526 5.146400 2.780893 4.434264 7.180138 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589919 2.204805 0.000000 39 H 8.304155 4.648186 2.447511 0.000000 40 H 6.526451 6.310849 4.945001 4.290606 0.000000 41 H 4.100048 4.783141 4.286676 4.943769 2.473745 42 H 2.673121 7.055219 8.455071 10.365389 8.872111 43 H 3.378780 6.106332 7.748915 9.869357 9.142150 41 42 43 41 H 0.000000 42 H 6.512701 0.000000 43 H 6.771135 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356215 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709203250 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357081354 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1246. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2126 1829. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 388. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2105 402. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000558 -0.000000189 -0.000000374 2 9 -0.000001713 0.000001611 0.000000714 3 9 0.000000235 -0.000000001 0.000000093 4 8 -0.000001170 -0.000000008 -0.000000427 5 1 -0.000001208 0.000000383 -0.000000162 6 7 -0.000002072 -0.000000266 -0.000000942 7 7 -0.000001213 -0.000000301 -0.000000732 8 7 -0.000001065 -0.000000435 -0.000000776 9 7 0.000000590 -0.000000187 0.000000074 10 7 0.000003284 -0.000000407 0.000000942 11 6 -0.000001618 -0.000000191 -0.000000776 12 6 -0.000001912 -0.000000341 -0.000001095 13 6 -0.000000624 -0.000000518 -0.000000725 14 6 -0.000000587 -0.000000066 -0.000000236 15 6 -0.000000698 0.000000500 0.000000038 16 6 -0.000001225 0.000000798 0.000000223 17 6 -0.000001262 0.000001115 0.000000515 18 6 -0.000000730 0.000001250 0.000000761 19 6 -0.000000169 0.000000724 0.000000681 20 6 -0.000000233 0.000000443 0.000000186 21 6 -0.000000048 -0.000000143 -0.000000082 22 6 0.000000097 -0.000000031 -0.000000111 23 6 0.000000014 -0.000000174 -0.000000125 24 6 0.000000558 -0.000000220 0.000000033 25 6 0.000001190 -0.000000275 0.000000259 26 6 0.000001189 -0.000000322 0.000000165 27 6 0.000001752 -0.000000363 0.000000357 28 6 0.000002265 -0.000000326 0.000000591 29 6 0.000002242 -0.000000276 0.000000637 30 6 0.000001708 -0.000000214 0.000000497 31 6 0.000002850 -0.000000404 0.000000739 32 1 -0.000001765 -0.000000117 -0.000000782 33 1 -0.000001966 -0.000000376 -0.000001087 34 1 -0.000001573 0.000000821 0.000000111 35 1 -0.000000782 0.000001548 0.000001014 36 1 0.000000377 -0.000000132 0.000000027 37 1 -0.000000107 -0.000000235 -0.000000226 38 1 0.000000788 -0.000000365 -0.000000014 39 1 0.000001745 -0.000000428 0.000000306 40 1 0.000002675 -0.000000251 0.000000834 41 1 0.000001688 -0.000000172 0.000000509 42 1 -0.000000241 -0.000000653 -0.000000651 43 1 -0.000000708 -0.000000807 -0.000000985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003284 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000026 Search for a local minimum. Step number 33 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 33 DE= -1.73D-11 DEPred=-8.81D-12 R= 1.96D+00 Trust test= 1.96D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00106 0.00392 0.00561 0.00636 0.01131 Eigenvalues --- 0.01183 0.01373 0.01526 0.01611 0.01839 Eigenvalues --- 0.01861 0.01885 0.01927 0.02077 0.02118 Eigenvalues --- 0.02123 0.02158 0.02182 0.02188 0.02224 Eigenvalues --- 0.02226 0.02241 0.02253 0.02258 0.02262 Eigenvalues --- 0.02302 0.02357 0.02461 0.02495 0.02524 Eigenvalues --- 0.02606 0.03553 0.03667 0.04745 0.05324 Eigenvalues --- 0.05563 0.06442 0.06484 0.07004 0.07505 Eigenvalues --- 0.07935 0.08221 0.09241 0.12149 0.12799 Eigenvalues --- 0.15594 0.15847 0.15922 0.15981 0.16002 Eigenvalues --- 0.16002 0.16006 0.16017 0.16081 0.16130 Eigenvalues --- 0.16169 0.16915 0.19852 0.21822 0.22052 Eigenvalues --- 0.22758 0.23007 0.23341 0.23647 0.23843 Eigenvalues --- 0.23961 0.24265 0.24834 0.24899 0.25004 Eigenvalues --- 0.25137 0.25704 0.25855 0.25953 0.26672 Eigenvalues --- 0.27993 0.29136 0.33100 0.33737 0.34866 Eigenvalues --- 0.34903 0.35437 0.35503 0.35801 0.35862 Eigenvalues --- 0.35875 0.35913 0.35954 0.36079 0.36167 Eigenvalues --- 0.36319 0.36455 0.36841 0.38959 0.40707 Eigenvalues --- 0.41018 0.41348 0.42087 0.42317 0.42964 Eigenvalues --- 0.43795 0.45196 0.45330 0.46193 0.46551 Eigenvalues --- 0.46929 0.47262 0.47324 0.48013 0.49494 Eigenvalues --- 0.50322 0.52141 0.52365 0.52587 0.53956 Eigenvalues --- 0.54422 0.54706 0.55602 0.56149 0.57145 Eigenvalues --- 0.60770 0.67188 1.28849 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.36578507D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.05565553D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004133 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 -0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91886 -0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 -0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 -0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 -0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 -0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 -0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 -0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 -0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 -0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 -0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 -0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 -0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 -0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00001 -0.00001 3.13431 D5 -2.85223 0.00000 0.00000 0.00000 0.00000 -2.85222 D6 -0.77522 -0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 0.00000 0.00000 0.00000 0.00000 3.02519 D19 -0.11895 -0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09302 D46 -3.03093 0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90183 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00001 0.00001 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07771 0.00000 0.00000 0.00007 0.00007 -3.07764 D80 0.06456 0.00000 0.00000 0.00006 0.00006 0.06463 D81 0.07530 0.00000 0.00000 0.00007 0.00007 0.07536 D82 -3.06562 0.00000 0.00000 0.00007 0.00007 -3.06555 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00001 0.00001 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00001 0.00001 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 0.00000 0.00000 -0.00001 -0.00001 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.107426D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233961 5.336064 7.763112 2 9 0 -0.209398 7.358294 1.454098 3 9 0 3.029563 10.099840 4.840816 4 8 0 2.783121 5.893664 5.091162 5 1 0 1.838033 5.707576 5.036008 6 7 0 4.851964 6.240103 1.504170 7 7 0 4.808770 8.241226 2.550053 8 7 0 4.710838 7.232896 3.444445 9 7 0 1.916306 7.709221 8.767770 10 7 0 -0.156708 9.187805 15.911228 11 6 0 4.895031 7.593320 1.406768 12 6 0 4.725914 6.052014 2.801497 13 6 0 4.463368 7.507973 4.834623 14 6 0 2.973940 7.286568 5.178663 15 6 0 2.074391 8.054484 4.161651 16 6 0 1.282075 7.344793 3.260260 17 6 0 0.549359 8.050820 2.323636 18 6 0 0.525413 9.443980 2.303929 19 6 0 1.347054 10.131597 3.171367 20 6 0 2.119891 9.440135 4.055791 21 6 0 2.621982 7.813804 6.505053 22 6 0 2.249851 7.098283 7.625129 23 6 0 1.780198 5.496557 9.376802 24 6 0 1.658572 6.838350 9.749276 25 6 0 1.271824 7.320941 11.080665 26 6 0 1.069441 6.441032 12.146923 27 6 0 0.701861 6.917132 13.391370 28 6 0 0.532261 8.290730 13.584712 29 6 0 0.734557 9.179566 12.524836 30 6 0 1.101578 8.693337 11.284908 31 6 0 0.152075 8.786244 14.868942 32 1 0 4.999132 8.114548 0.469856 33 1 0 4.645926 5.110871 3.316839 34 1 0 1.267076 6.266256 3.226284 35 1 0 -0.180077 9.936471 1.642539 36 1 0 2.637970 8.887359 6.627331 37 1 0 1.614044 4.623523 9.985535 38 1 0 1.201979 5.376806 12.016288 39 1 0 0.547098 6.233945 14.213276 40 1 0 0.602701 10.240430 12.678908 41 1 0 1.259805 9.370011 10.458547 42 1 0 4.745254 8.537386 5.020328 43 1 0 5.057007 6.840049 5.455608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061379 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780625 4.443751 4.555198 0.964812 0.000000 6 N 6.844383 5.183652 5.417741 4.155315 4.673462 7 N 6.499660 5.211785 3.444940 4.008931 4.628675 8 N 5.327642 5.309043 3.604984 2.867282 3.621143 9 N 2.596559 7.624406 4.730261 4.191070 4.235417 10 N 9.324324 14.572526 11.555872 11.686223 11.591437 11 C 7.251180 5.110056 4.642768 4.574249 5.106138 12 C 5.598217 5.280071 4.839558 3.007006 3.667633 13 C 4.273580 5.769324 2.962028 2.344149 3.189728 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515063 3.609878 2.357350 2.456711 2.515620 16 C 5.021629 2.342412 3.625211 2.776890 2.478477 17 C 6.308382 1.345883 4.084861 4.159593 3.808994 18 C 7.042499 2.369018 3.624460 5.046846 4.811231 19 C 6.698348 3.614244 2.370423 4.869083 4.825962 20 C 5.531785 4.065521 1.370758 3.753575 3.869401 21 C 2.805791 5.808300 2.856881 2.389977 2.684933 22 C 1.767684 6.648093 4.167697 2.855954 2.967694 23 C 1.683940 8.378173 6.582271 4.419305 4.346305 24 C 2.555932 8.518782 6.050613 4.884166 4.850336 25 C 3.983918 9.739929 7.053201 6.339976 6.281833 26 C 4.668497 10.808020 8.402866 7.281489 7.189840 27 C 6.043542 11.980129 9.415934 8.618155 8.518567 28 C 6.746619 12.188983 9.271738 9.107837 9.025413 29 C 6.300377 11.259189 8.072059 8.381724 8.327961 30 C 4.995660 10.007289 6.871805 7.002017 6.964617 31 C 8.168894 13.495471 10.515170 10.530642 10.440654 32 H 8.279960 5.354386 5.189015 5.585651 6.052752 33 H 5.063361 5.665235 5.461222 2.689057 3.346022 34 H 4.731060 2.552091 4.517681 2.432074 1.978185 35 H 8.028246 2.585220 4.534033 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142720 7.646037 5.189884 5.071801 38 H 4.376774 10.838733 8.782626 7.122115 7.017000 39 H 6.727281 12.830942 10.437949 9.398327 9.282555 40 H 7.132943 11.617340 8.206407 9.012353 8.971440 41 H 4.948443 9.342680 5.934947 6.573759 6.568996 42 H 4.906925 6.217462 2.327463 3.293061 4.057093 43 H 3.944126 6.634432 3.887768 2.489783 3.438074 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441562 12 C 1.316937 2.205162 1.344653 6.799753 14.336605 13 C 3.584748 2.424092 1.438577 4.690167 12.118503 14 C 4.257225 3.344781 2.455037 3.765490 11.340354 15 C 4.250776 3.179457 2.853111 4.621745 12.013109 16 C 4.128959 3.707501 3.435529 5.555873 12.865216 17 C 4.739476 4.269672 4.386698 6.596370 13.653349 18 C 5.442746 4.455821 4.869030 6.835584 13.626794 19 C 5.496150 3.992870 4.448829 6.124678 12.862975 20 C 4.920894 3.306765 3.458129 5.023968 12.074683 21 C 5.697209 4.539466 3.750746 2.372510 9.903794 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483333 7.956755 6.840788 2.298984 7.750848 24 C 8.862135 7.982519 7.015903 1.337236 6.839944 25 C 10.280801 9.280530 8.375346 2.432201 5.372172 26 C 11.296727 10.455773 9.466781 3.707312 4.818527 27 C 12.609015 11.668508 10.729069 4.845613 3.498969 28 C 12.992475 11.834470 11.018373 5.045460 2.586909 29 C 12.126359 10.815544 10.102170 4.204045 3.501724 30 C 10.758559 9.499755 8.753999 2.822809 4.819816 31 C 14.394059 13.180928 12.398159 6.441801 1.158861 32 H 2.145929 2.092728 3.115864 8.861348 16.314735 33 H 2.145550 3.227011 2.126848 6.626832 14.082093 34 H 3.977157 4.111130 3.583501 5.762961 13.094672 35 H 6.245295 5.346590 5.871731 7.753991 14.288336 36 H 6.177096 4.664124 4.143041 2.547604 9.700064 37 H 9.221226 8.864561 7.693167 3.331043 7.686487 38 H 11.161196 10.527271 9.446356 4.062425 5.616076 39 H 13.418394 12.578624 11.588889 5.805576 3.479034 40 H 12.606888 11.148163 10.545016 4.840411 3.483190 41 H 10.143017 8.741486 8.103982 2.459257 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960936 43 H 4.001980 3.235300 2.078205 4.646491 11.916996 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244041 3.200696 1.544597 0.000000 15 C 3.969643 3.590331 2.541413 1.559871 0.000000 16 C 4.068249 3.706989 3.553291 2.558529 1.394249 17 C 4.464843 4.654803 4.681795 3.822807 2.388312 18 C 4.829430 5.421919 5.065573 4.349001 2.789473 19 C 4.705826 5.310037 4.400141 3.843200 2.413313 20 C 4.257869 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522046 3.585307 2.558310 3.597331 23 C 8.810224 7.226369 5.645934 4.717364 5.816127 24 C 8.980094 7.635349 5.698165 4.777195 5.733537 25 C 10.333736 9.060107 7.016692 6.142638 7.003924 26 C 11.459225 10.042814 8.131840 7.273148 8.208393 27 C 12.714975 11.361639 9.365679 8.529207 9.400273 28 C 12.954632 11.784579 9.624467 8.810891 9.551338 29 C 11.976526 10.966123 8.708481 7.909775 8.544228 30 C 10.638514 9.595867 7.369728 6.539951 7.217707 31 C 14.323018 13.191636 10.995853 10.203600 10.903067 32 H 1.077182 3.124939 4.439164 5.192285 4.710315 33 H 3.142129 1.075976 2.843078 3.315959 3.998919 34 H 4.270104 3.491403 3.787466 2.786791 2.173575 35 H 5.594878 6.364034 6.135844 5.428995 3.869163 36 H 5.832936 5.199586 2.906645 2.184959 2.662871 37 H 9.652970 7.958312 6.555195 5.661019 6.775031 38 H 11.450480 9.888700 8.170363 7.317113 8.344243 39 H 13.592611 12.154189 10.243019 9.413915 10.328705 40 H 12.348783 11.493779 9.159906 8.402485 8.915599 41 H 9.914949 9.036229 6.734873 5.929264 6.484217 42 H 3.737849 3.331765 1.083346 2.174205 2.846757 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672921 4.970163 4.255710 2.982605 22 C 4.477660 5.648436 6.065571 5.463701 4.270988 23 C 6.409070 7.601734 8.196472 7.757488 6.631768 24 C 6.519629 7.605299 7.969100 7.362840 6.276773 25 C 7.820448 8.817042 9.060658 8.394191 7.386410 26 C 8.935031 9.967892 10.305251 9.708653 8.692783 27 C 10.156718 11.126690 11.373102 10.733011 9.773914 28 C 10.394774 11.263644 11.339581 10.606151 9.728414 29 C 9.460367 10.265128 10.226466 9.421725 8.585556 30 C 8.139172 9.001231 9.030693 8.243688 7.338583 31 C 11.752284 12.573121 12.587754 11.835169 11.010183 32 H 4.711199 4.820897 5.014517 4.970344 4.786036 33 H 4.038453 5.139223 6.064688 6.009276 5.066500 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262564 8.460769 9.133947 8.766017 7.656207 38 H 8.974821 10.075900 10.551282 10.042993 8.984582 39 H 11.033709 12.027659 12.334396 11.736924 10.766979 40 H 9.877105 10.584370 10.405792 9.537256 8.792070 41 H 7.477790 8.271745 8.187954 7.327389 6.460647 42 H 4.063708 5.011430 5.099783 4.184248 2.939016 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547542 1.468014 0.000000 26 C 6.010456 4.719318 3.011773 2.500729 1.397178 27 C 7.205015 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203005 4.253064 2.785264 29 C 6.454880 5.534888 4.956616 3.746843 2.414286 30 C 5.092369 4.154120 3.784283 2.471717 1.397916 31 C 8.775006 7.728047 6.605788 5.681092 4.213312 32 H 6.493451 7.732353 9.825940 9.944630 11.274392 33 H 4.644018 5.315293 6.714484 7.299638 8.749055 34 H 3.870530 4.583443 6.219694 6.559725 7.924878 35 H 6.000107 7.053456 9.130954 8.871199 9.900871 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931295 38 H 6.191048 4.831542 2.704730 2.735677 2.158687 39 H 8.137432 6.859310 5.045370 4.639825 3.394118 40 H 6.934154 6.174696 5.898706 4.612131 3.394926 41 H 4.461773 3.764200 4.055198 2.659209 2.141463 42 H 2.690030 3.883689 6.084164 5.897226 7.090284 43 H 2.824691 3.557194 5.283768 5.475851 6.797068 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433705 13.669890 13.855809 12.831346 11.510486 33 H 9.619301 10.968792 11.509256 10.800014 9.427968 34 H 8.924540 10.201573 10.579957 9.758793 8.417811 35 H 11.140982 12.162617 12.076067 10.946865 9.806289 36 H 6.237844 7.306335 7.293499 6.203945 4.908275 37 H 2.876026 4.206237 5.250975 5.289525 4.302834 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400257 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288224 9.436556 9.547713 8.533213 7.248838 43 H 7.799589 9.052599 9.415951 8.609931 7.284286 31 32 33 34 35 31 C 0.000000 32 H 15.207855 0.000000 33 H 12.928811 4.153570 0.000000 34 H 11.964325 4.994229 3.572078 0.000000 35 H 13.280478 5.614160 7.027090 4.251232 0.000000 36 H 8.608952 6.639791 5.408614 4.507400 5.821527 37 H 6.581281 10.686170 7.341752 6.964656 10.052456 38 H 4.567735 12.459282 9.360123 8.835131 11.415572 39 H 2.664615 14.568421 11.695898 11.010604 13.124820 40 H 2.667203 13.149485 11.415270 10.275581 11.068269 41 H 4.584696 10.739307 8.978312 7.870132 8.950762 42 H 10.869886 4.577122 3.827890 4.524859 6.133985 43 H 10.791520 5.146399 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589910 2.204810 0.000000 39 H 8.304150 4.648185 2.447512 0.000000 40 H 6.526462 6.310841 4.945002 4.290606 0.000000 41 H 4.100062 4.783135 4.286676 4.943769 2.473746 42 H 2.673122 7.055216 8.455029 10.365358 8.872145 43 H 3.378780 6.106326 7.748860 9.869315 9.142182 41 42 43 41 H 0.000000 42 H 6.512745 0.000000 43 H 6.771178 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356218 0.0584773 0.0557155 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7707886847 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7355764947 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2120. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2126 1829. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2772 97. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 A.U. after 5 cycles NFock= 5 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 -0.000000517 -0.000000127 -0.000000314 2 9 -0.000001758 0.000001563 0.000000679 3 9 0.000000294 -0.000000011 0.000000101 4 8 -0.000001137 0.000000092 -0.000000427 5 1 -0.000001253 0.000000351 -0.000000145 6 7 -0.000002169 -0.000000179 -0.000001024 7 7 -0.000001037 -0.000000347 -0.000000696 8 7 -0.000001216 -0.000000382 -0.000000822 9 7 0.000000607 -0.000000163 0.000000120 10 7 0.000003291 -0.000000427 0.000000899 11 6 -0.000001672 -0.000000241 -0.000000835 12 6 -0.000001707 -0.000000343 -0.000000974 13 6 -0.000000666 -0.000000515 -0.000000737 14 6 -0.000000664 -0.000000066 -0.000000329 15 6 -0.000000666 0.000000356 0.000000101 16 6 -0.000001150 0.000000801 0.000000269 17 6 -0.000001196 0.000001264 0.000000574 18 6 -0.000000767 0.000001166 0.000000741 19 6 -0.000000299 0.000000881 0.000000514 20 6 -0.000000228 0.000000319 0.000000319 21 6 -0.000000045 -0.000000061 -0.000000090 22 6 0.000000004 -0.000000189 -0.000000075 23 6 0.000000018 -0.000000224 -0.000000186 24 6 0.000000650 -0.000000194 0.000000023 25 6 0.000001145 -0.000000256 0.000000217 26 6 0.000001181 -0.000000337 0.000000192 27 6 0.000001708 -0.000000407 0.000000333 28 6 0.000002264 -0.000000340 0.000000603 29 6 0.000002290 -0.000000257 0.000000642 30 6 0.000001718 -0.000000220 0.000000459 31 6 0.000002839 -0.000000357 0.000000818 32 1 -0.000001774 -0.000000116 -0.000000786 33 1 -0.000001948 -0.000000385 -0.000001101 34 1 -0.000001582 0.000000820 0.000000076 35 1 -0.000000752 0.000001541 0.000001047 36 1 0.000000363 -0.000000134 0.000000031 37 1 -0.000000113 -0.000000215 -0.000000254 38 1 0.000000754 -0.000000354 -0.000000006 39 1 0.000001731 -0.000000432 0.000000305 40 1 0.000002689 -0.000000228 0.000000841 41 1 0.000001719 -0.000000168 0.000000527 42 1 -0.000000244 -0.000000652 -0.000000656 43 1 -0.000000703 -0.000000827 -0.000000973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003291 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000024 Search for a local minimum. Step number 34 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 34 DE= 1.36D-11 DEPred=-1.11D-11 R=-1.23D+00 Trust test=-1.23D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00102 0.00380 0.00558 0.00636 0.01137 Eigenvalues --- 0.01186 0.01380 0.01525 0.01611 0.01839 Eigenvalues --- 0.01855 0.01882 0.01942 0.02076 0.02118 Eigenvalues --- 0.02123 0.02154 0.02182 0.02188 0.02224 Eigenvalues --- 0.02226 0.02240 0.02253 0.02258 0.02261 Eigenvalues --- 0.02302 0.02358 0.02462 0.02495 0.02524 Eigenvalues --- 0.02607 0.03553 0.03669 0.04735 0.05325 Eigenvalues --- 0.05564 0.06445 0.06486 0.07016 0.07508 Eigenvalues --- 0.07932 0.08219 0.09244 0.12142 0.12799 Eigenvalues --- 0.15595 0.15844 0.15920 0.15981 0.16001 Eigenvalues --- 0.16002 0.16006 0.16017 0.16081 0.16127 Eigenvalues --- 0.16163 0.16915 0.19865 0.21847 0.22052 Eigenvalues --- 0.22746 0.23006 0.23349 0.23648 0.23839 Eigenvalues --- 0.23961 0.24264 0.24837 0.24896 0.25003 Eigenvalues --- 0.25147 0.25711 0.25853 0.25946 0.26675 Eigenvalues --- 0.27990 0.29161 0.33097 0.33699 0.34868 Eigenvalues --- 0.34900 0.35437 0.35502 0.35801 0.35862 Eigenvalues --- 0.35875 0.35914 0.35954 0.36078 0.36172 Eigenvalues --- 0.36319 0.36452 0.36852 0.38949 0.40715 Eigenvalues --- 0.41043 0.41372 0.42092 0.42320 0.42965 Eigenvalues --- 0.43805 0.45211 0.45308 0.46195 0.46548 Eigenvalues --- 0.46935 0.47262 0.47327 0.48024 0.49510 Eigenvalues --- 0.50317 0.52143 0.52358 0.52591 0.53929 Eigenvalues --- 0.54418 0.54700 0.55611 0.56167 0.57154 Eigenvalues --- 0.60784 0.67202 1.28844 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.27040052D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02414527D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004620 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 -0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 -0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 -0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 -0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 -0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 -0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 -0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 -0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 -0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 -0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 -0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 -0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08334 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00001 0.00001 3.13432 D5 -2.85222 -0.00000 0.00000 -0.00000 -0.00000 -2.85222 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 -0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02519 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09302 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90183 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08242 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 -0.00000 0.00000 0.00000 0.00000 3.13529 D77 -3.12907 0.00000 0.00000 -0.00001 -0.00001 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00001 -0.00001 0.00169 D79 -3.07764 -0.00000 0.00000 -0.00007 -0.00007 -3.07772 D80 0.06463 -0.00000 0.00000 -0.00007 -0.00007 0.06456 D81 0.07536 -0.00000 0.00000 -0.00008 -0.00008 0.07529 D82 -3.06555 -0.00000 0.00000 -0.00007 -0.00007 -3.06562 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00001 -0.00001 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00001 -0.00001 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 -0.00000 0.00000 0.00001 0.00001 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000281 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.259140D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233986 5.336063 7.763116 2 9 0 -0.209408 7.358258 1.454114 3 9 0 3.029544 10.099841 4.840810 4 8 0 2.783143 5.893663 5.091165 5 1 0 1.838057 5.707566 5.036014 6 7 0 4.851970 6.240122 1.504164 7 7 0 4.808758 8.241245 2.550047 8 7 0 4.710841 7.232914 3.444440 9 7 0 1.916313 7.709220 8.767770 10 7 0 -0.156721 9.187813 15.911221 11 6 0 4.895020 7.593339 1.406761 12 6 0 4.725928 6.052032 2.801492 13 6 0 4.463373 7.507989 4.834619 14 6 0 2.973949 7.286569 5.178664 15 6 0 2.074388 8.054475 4.161654 16 6 0 1.282074 7.344775 3.260268 17 6 0 0.549347 8.050794 2.323647 18 6 0 0.525386 9.443953 2.303939 19 6 0 1.347025 10.131579 3.171371 20 6 0 2.119874 9.440126 4.055792 21 6 0 2.621989 7.813804 6.505054 22 6 0 2.249864 7.098282 7.625131 23 6 0 1.780217 5.496556 9.376805 24 6 0 1.658581 6.838348 9.749277 25 6 0 1.271827 7.320941 11.080664 26 6 0 1.069362 6.441027 12.146902 27 6 0 0.701777 6.917129 13.391347 28 6 0 0.532257 8.290734 13.584708 29 6 0 0.734634 9.179575 12.524852 30 6 0 1.101658 8.693344 11.284925 31 6 0 0.152066 8.786250 14.868936 32 1 0 4.999111 8.114568 0.469848 33 1 0 4.645954 5.110889 3.316835 34 1 0 1.267086 6.266237 3.226293 35 1 0 -0.180112 9.936435 1.642552 36 1 0 2.637969 8.887359 6.627330 37 1 0 1.614073 4.623520 9.985539 38 1 0 1.201833 5.376794 12.016253 39 1 0 0.546949 6.233937 14.213238 40 1 0 0.602840 10.240444 12.678938 41 1 0 1.259948 9.370022 10.458580 42 1 0 4.745250 8.537405 5.020323 43 1 0 5.057020 6.840070 5.455601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061371 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784209 4.932397 4.220820 0.000000 5 H 2.780622 4.443750 4.555198 0.964812 0.000000 6 N 6.844388 5.183655 5.417737 4.155316 4.673462 7 N 6.499663 5.211787 3.444935 4.008931 4.628674 8 N 5.327647 5.309045 3.604980 2.867283 3.621144 9 N 2.596559 7.624398 4.730261 4.191070 4.235416 10 N 9.324326 14.572508 11.555867 11.686224 11.591435 11 C 7.251183 5.110058 4.642763 4.574249 5.106138 12 C 5.598223 5.280076 4.839555 3.007008 3.667635 13 C 4.273584 5.769326 2.962027 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408633 1.950346 15 C 4.515060 3.609878 2.357350 2.456711 2.515619 16 C 5.021623 2.342412 3.625211 2.776889 2.478476 17 C 6.308375 1.345883 4.084860 4.159593 3.808993 18 C 7.042492 2.369018 3.624460 5.046845 4.811230 19 C 6.698343 3.614244 2.370423 4.869083 4.825961 20 C 5.531782 4.065520 1.370758 3.753574 3.869401 21 C 2.805791 5.808298 2.856881 2.389977 2.684933 22 C 1.767684 6.648087 4.167697 2.855955 2.967693 23 C 1.683940 8.378161 6.582271 4.419306 4.346301 24 C 2.555932 8.518770 6.050613 4.884167 4.850333 25 C 3.983919 9.739914 7.053200 6.339976 6.281830 26 C 4.668498 10.807974 8.402869 7.281489 7.189825 27 C 6.043543 11.980084 9.415935 8.618155 8.518554 28 C 6.746621 12.188967 9.271734 9.107838 9.025411 29 C 6.300378 11.259203 8.072050 8.381725 8.327970 30 C 4.995661 10.007307 6.871797 7.002019 6.964628 31 C 8.168895 13.495454 10.515165 10.530643 10.440652 32 H 8.279962 5.354387 5.189009 5.585651 6.052751 33 H 5.063369 5.665240 5.461220 2.689060 3.346025 34 H 4.731056 2.552090 4.517681 2.432074 1.978184 35 H 8.028238 2.585220 4.534032 6.084227 5.785493 36 H 3.750322 6.099826 2.194333 3.367951 3.644617 37 H 2.414782 9.142707 7.646036 5.189883 5.071796 38 H 4.376776 10.838662 8.782635 7.122117 7.016974 39 H 6.727283 12.830878 10.437954 9.398328 9.282535 40 H 7.132944 11.617376 8.206394 9.012354 8.971457 41 H 4.948444 9.342730 5.934934 6.573761 6.569019 42 H 4.906928 6.217465 2.327462 3.293060 4.057093 43 H 3.944133 6.634432 3.887767 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970966 6.878181 6.031095 0.000000 10 N 15.535094 14.285409 13.525362 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799756 14.336609 13 C 3.584748 2.424092 1.438577 4.690169 12.118506 14 C 4.257225 3.344781 2.455037 3.765490 11.340352 15 C 4.250775 3.179456 2.853111 4.621742 12.013102 16 C 4.128960 3.707502 3.435531 5.555867 12.865206 17 C 4.739478 4.269673 4.386701 6.596362 13.653333 18 C 5.442747 4.455822 4.869032 6.835576 13.626775 19 C 5.496149 3.992869 4.448830 6.124671 12.862959 20 C 4.920892 3.306763 3.458128 5.023964 12.074673 21 C 5.697209 4.539465 3.750746 2.372510 9.903792 22 C 6.706238 5.797481 4.853114 1.337956 8.877898 23 C 8.483338 7.956758 6.840793 2.298984 7.750851 24 C 8.862138 7.982522 7.015907 1.337236 6.839945 25 C 10.280804 9.280532 8.375350 2.432201 5.372172 26 C 11.296741 10.455788 9.466801 3.707314 4.818527 27 C 12.609027 11.668520 10.729086 4.845614 3.498969 28 C 12.992477 11.834469 11.018375 5.045459 2.586909 29 C 12.126351 10.815529 10.102158 4.204042 3.501724 30 C 10.758551 9.499741 8.753986 2.822805 4.819816 31 C 14.394061 13.180927 12.398161 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314731 33 H 2.145550 3.227011 2.126848 6.626836 14.082100 34 H 3.977160 4.111131 3.583504 5.762957 13.094664 35 H 6.245297 5.346592 5.871734 7.753981 14.288313 36 H 6.177094 4.664121 4.143040 2.547604 9.700061 37 H 9.221230 8.864563 7.693171 3.331043 7.686493 38 H 11.161221 10.527300 9.446391 4.062429 5.616075 39 H 13.418412 12.578645 11.588915 5.805577 3.479034 40 H 12.606873 11.148138 10.544993 4.840407 3.483191 41 H 10.143000 8.741457 8.103953 2.459251 5.636616 42 H 4.201460 2.488776 2.046042 4.767823 11.960936 43 H 4.001979 3.235301 2.078205 4.646496 11.917003 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200697 1.544597 0.000000 15 C 3.969641 3.590332 2.541413 1.559871 0.000000 16 C 4.068249 3.706992 3.553292 2.558529 1.394249 17 C 4.464843 4.654806 4.681797 3.822807 2.388312 18 C 4.829430 5.421922 5.065574 4.349001 2.789473 19 C 4.705824 5.310038 4.400142 3.843200 2.413313 20 C 4.257866 4.454657 3.135557 2.574508 1.390433 21 C 5.586400 4.609422 2.504910 1.470089 2.418535 22 C 6.775696 5.522049 3.585309 2.558310 3.597328 23 C 8.810227 7.226376 5.645940 4.717364 5.816122 24 C 8.980096 7.635354 5.698170 4.777196 5.733532 25 C 10.333737 9.060112 7.016697 6.142638 7.003919 26 C 11.459237 10.042833 8.131864 7.273152 8.208379 27 C 12.714986 11.361656 9.365699 8.529210 9.400258 28 C 12.954631 11.784584 9.624470 8.810890 9.551332 29 C 11.976515 10.966115 8.708466 7.909771 8.544230 30 C 10.638502 9.595858 7.369711 6.539947 7.217711 31 C 14.323017 13.191640 10.995856 10.203599 10.903059 32 H 1.077182 3.124939 4.439164 5.192284 4.710313 33 H 3.142129 1.075977 2.843078 3.315960 3.998921 34 H 4.270106 3.491408 3.787467 2.786792 2.173575 35 H 5.594879 6.364037 6.135846 5.428994 3.869163 36 H 5.832933 5.199586 2.906644 2.184959 2.662870 37 H 9.652972 7.958318 6.555200 5.661019 6.775025 38 H 11.450503 9.888732 8.170404 7.317121 8.344223 39 H 13.592628 12.154213 10.243050 9.413920 10.328686 40 H 12.348763 11.493763 9.159878 8.402479 8.915607 41 H 9.914927 9.036209 6.734838 5.929257 6.484231 42 H 3.737849 3.331765 1.083346 2.174205 2.846759 43 H 4.121501 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541750 4.672919 4.970160 4.255708 2.982604 22 C 4.477656 5.648430 6.065565 5.463697 4.270985 23 C 6.409062 7.601723 8.196461 7.757480 6.631764 24 C 6.519622 7.605288 7.969089 7.362832 6.276768 25 C 7.820439 8.817030 9.060644 8.394180 7.386404 26 C 8.935003 9.967854 10.305213 9.708627 8.692770 27 C 10.156692 11.126654 11.373064 10.732984 9.773900 28 C 10.394764 11.263630 11.339564 10.606137 9.728406 29 C 9.460375 10.265138 10.226473 9.421727 8.585555 30 C 8.139183 9.001245 9.030704 8.243694 7.338584 31 C 11.752274 12.573106 12.587736 11.835154 11.010173 32 H 4.711198 4.820897 5.014515 4.970341 4.786032 33 H 4.038457 5.139227 6.064691 6.009278 5.066501 34 H 1.079177 2.124750 3.390978 3.866559 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844018 3.893363 2.680817 37 H 7.262556 8.460758 9.133936 8.766009 7.656202 38 H 8.974779 10.075843 10.551228 10.042958 8.984565 39 H 11.033672 12.027607 12.334345 11.736889 10.766961 40 H 9.877125 10.584398 10.405816 9.537269 8.792073 41 H 7.477821 8.271786 8.187992 7.327412 6.460656 42 H 4.063710 5.011432 5.099786 4.184250 2.939017 43 H 4.395956 5.620864 6.103187 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796046 3.598172 2.547543 1.468014 0.000000 26 C 6.010460 4.719320 3.011774 2.500730 1.397178 27 C 7.205018 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253065 2.785265 29 C 6.454875 5.534886 4.956619 3.746843 2.414286 30 C 5.092363 4.154117 3.784286 2.471717 1.397916 31 C 8.775004 7.728047 6.605791 5.681093 4.213312 32 H 6.493449 7.732352 9.825942 9.944631 11.274392 33 H 4.644020 5.315298 6.714493 7.299646 8.749063 34 H 3.870529 4.583440 6.219687 6.559718 7.924870 35 H 6.000105 7.053449 9.130941 8.871185 9.900854 36 H 1.080615 2.084953 4.448921 3.860596 4.914488 37 H 4.827792 3.478534 1.077196 2.227838 2.931298 38 H 6.191056 4.831547 2.704729 2.735679 2.158688 39 H 8.137436 6.859312 5.045371 4.639825 3.394119 40 H 6.934147 6.174693 5.898710 4.612131 3.394926 41 H 4.461764 3.764196 4.055201 2.659209 2.141463 42 H 2.690030 3.883691 6.084169 5.897231 7.090288 43 H 2.824692 3.557199 5.283778 5.475860 6.797077 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433715 13.669897 13.855807 12.831333 11.510474 33 H 9.619323 10.968812 11.509263 10.800010 9.427962 34 H 8.924512 10.201547 10.579949 9.758803 8.417824 35 H 11.140936 12.162571 12.076046 10.946874 9.806302 36 H 6.237848 7.306338 7.293497 6.203937 4.908267 37 H 2.876027 4.206240 5.250981 5.289533 4.302840 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288250 9.436579 9.547715 8.533193 7.248815 43 H 7.799626 9.052632 9.415959 8.609913 7.284266 31 32 33 34 35 31 C 0.000000 32 H 15.207851 0.000000 33 H 12.928818 4.153570 0.000000 34 H 11.964317 4.994229 3.572083 0.000000 35 H 13.280456 5.614160 7.027094 4.251232 0.000000 36 H 8.608949 6.639788 5.408615 4.507400 5.821525 37 H 6.581288 10.686172 7.341760 6.964648 10.052442 38 H 4.567735 12.459302 9.360158 8.835087 11.415506 39 H 2.664615 14.568434 11.695925 11.010567 13.124757 40 H 2.667203 13.149465 11.415256 10.275604 11.068299 41 H 4.584696 10.739286 8.978294 7.870165 8.950807 42 H 10.869887 4.577123 3.827890 4.524861 6.133988 43 H 10.791527 5.146400 2.780893 4.434264 7.180138 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589920 2.204805 0.000000 39 H 8.304156 4.648186 2.447510 0.000000 40 H 6.526450 6.310850 4.945001 4.290606 0.000000 41 H 4.100046 4.783142 4.286676 4.943769 2.473745 42 H 2.673121 7.055220 8.455076 10.365393 8.872107 43 H 3.378780 6.106334 7.748922 9.869363 9.142147 41 42 43 41 H 0.000000 42 H 6.512697 0.000000 43 H 6.771130 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356214 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709735773 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357613875 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= 0.000068 -0.000039 0.000021 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1514. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1218 919. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1514. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2879 226. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 A.U. after 5 cycles NFock= 5 Conv=0.83D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000573 -0.000000191 -0.000000391 2 9 -0.000001715 0.000001616 0.000000722 3 9 0.000000234 0.000000001 0.000000084 4 8 -0.000001158 -0.000000015 -0.000000413 5 1 -0.000001199 0.000000392 -0.000000154 6 7 -0.000002135 -0.000000263 -0.000000928 7 7 -0.000001196 -0.000000299 -0.000000737 8 7 -0.000001109 -0.000000443 -0.000000771 9 7 0.000000589 -0.000000198 0.000000081 10 7 0.000003281 -0.000000404 0.000000947 11 6 -0.000001587 -0.000000180 -0.000000787 12 6 -0.000001843 -0.000000358 -0.000001095 13 6 -0.000000625 -0.000000525 -0.000000729 14 6 -0.000000595 -0.000000077 -0.000000229 15 6 -0.000000704 0.000000536 0.000000029 16 6 -0.000001238 0.000000794 0.000000211 17 6 -0.000001267 0.000001108 0.000000501 18 6 -0.000000726 0.000001250 0.000000757 19 6 -0.000000152 0.000000707 0.000000696 20 6 -0.000000249 0.000000454 0.000000190 21 6 -0.000000046 -0.000000154 -0.000000066 22 6 0.000000117 -0.000000013 -0.000000138 23 6 0.000000023 -0.000000168 -0.000000100 24 6 0.000000538 -0.000000225 0.000000026 25 6 0.000001194 -0.000000283 0.000000268 26 6 0.000001188 -0.000000317 0.000000165 27 6 0.000001759 -0.000000363 0.000000355 28 6 0.000002262 -0.000000321 0.000000593 29 6 0.000002238 -0.000000280 0.000000634 30 6 0.000001706 -0.000000209 0.000000505 31 6 0.000002856 -0.000000410 0.000000729 32 1 -0.000001767 -0.000000114 -0.000000782 33 1 -0.000001967 -0.000000375 -0.000001086 34 1 -0.000001571 0.000000825 0.000000106 35 1 -0.000000783 0.000001549 0.000001011 36 1 0.000000379 -0.000000135 0.000000023 37 1 -0.000000106 -0.000000234 -0.000000223 38 1 0.000000792 -0.000000365 -0.000000014 39 1 0.000001747 -0.000000427 0.000000307 40 1 0.000002673 -0.000000253 0.000000834 41 1 0.000001685 -0.000000173 0.000000508 42 1 -0.000000244 -0.000000654 -0.000000650 43 1 -0.000000709 -0.000000806 -0.000000988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003281 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000031 Search for a local minimum. Step number 35 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 DE= -1.55D-11 DEPred=-1.26D-11 R= 1.23D+00 Trust test= 1.23D+00 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00106 0.00393 0.00560 0.00636 0.01129 Eigenvalues --- 0.01183 0.01372 0.01525 0.01611 0.01840 Eigenvalues --- 0.01861 0.01884 0.01927 0.02076 0.02118 Eigenvalues --- 0.02123 0.02157 0.02182 0.02188 0.02224 Eigenvalues --- 0.02226 0.02241 0.02253 0.02258 0.02260 Eigenvalues --- 0.02302 0.02358 0.02463 0.02495 0.02524 Eigenvalues --- 0.02609 0.03555 0.03668 0.04745 0.05326 Eigenvalues --- 0.05564 0.06443 0.06485 0.07006 0.07504 Eigenvalues --- 0.07937 0.08221 0.09243 0.12149 0.12800 Eigenvalues --- 0.15593 0.15837 0.15915 0.15981 0.16000 Eigenvalues --- 0.16002 0.16007 0.16017 0.16078 0.16124 Eigenvalues --- 0.16160 0.16909 0.19852 0.21817 0.22052 Eigenvalues --- 0.22741 0.23006 0.23340 0.23647 0.23839 Eigenvalues --- 0.23962 0.24272 0.24846 0.24894 0.25001 Eigenvalues --- 0.25149 0.25723 0.25851 0.25944 0.26691 Eigenvalues --- 0.27994 0.29156 0.33095 0.33706 0.34862 Eigenvalues --- 0.34897 0.35432 0.35504 0.35801 0.35861 Eigenvalues --- 0.35875 0.35912 0.35953 0.36077 0.36174 Eigenvalues --- 0.36319 0.36453 0.36849 0.38932 0.40723 Eigenvalues --- 0.41017 0.41349 0.42097 0.42325 0.42965 Eigenvalues --- 0.43807 0.45198 0.45291 0.46197 0.46538 Eigenvalues --- 0.46932 0.47263 0.47332 0.48042 0.49533 Eigenvalues --- 0.50321 0.52149 0.52372 0.52594 0.53901 Eigenvalues --- 0.54419 0.54696 0.55590 0.56181 0.57154 Eigenvalues --- 0.60769 0.67186 1.28835 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.90784315D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.46239 0.53761 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002536 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 -0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 -0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 -0.00000 0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 -0.00000 0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 -0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 -0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 -0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 -0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 -0.00000 -0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 -0.00000 -0.00000 -0.00000 2.03330 R18 2.91886 -0.00000 0.00000 0.00000 0.00000 2.91886 R19 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 -0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 -0.00000 0.00000 -0.00000 2.77807 R23 2.63475 0.00000 -0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 -0.00000 -0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 -0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 -0.00000 0.00000 2.05077 R30 2.57558 -0.00000 -0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 -0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 -0.00000 -0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 -0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 -0.00000 0.00000 2.03561 R35 2.77414 -0.00000 -0.00000 0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 -0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 0.00000 -0.00000 0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 -0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R40 2.64083 -0.00000 -0.00000 0.00000 0.00000 2.64083 R41 2.04075 -0.00000 -0.00000 0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 -0.00000 -0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 -0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 -0.00000 -0.00000 0.00000 -0.00000 2.04104 R46 2.04038 0.00000 0.00000 -0.00000 0.00000 2.04038 A1 1.55301 0.00000 -0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 -0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 -0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 -0.00000 -0.00000 0.00000 -0.00000 1.78464 A5 1.91559 0.00000 -0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 -0.00000 -0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 -0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 -0.00000 0.00000 -0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 -0.00000 0.00000 0.00000 2.15061 A11 2.12159 -0.00000 -0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 -0.00000 0.00000 2.21913 A14 2.13923 -0.00000 -0.00000 0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 -0.00000 0.00000 -0.00000 1.93234 A16 1.87820 0.00000 -0.00000 0.00000 0.00000 1.87820 A17 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 0.00000 -0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 0.00000 0.00000 -0.00000 0.00000 1.88699 A20 1.92141 -0.00000 -0.00000 0.00000 -0.00000 1.92141 A21 1.83230 -0.00000 -0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 0.00000 0.00000 -0.00000 0.00000 1.94784 A23 1.95870 -0.00000 -0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 -0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 -0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 -0.00000 -0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 -0.00000 0.00000 2.07039 A31 2.13763 -0.00000 -0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 0.00000 0.00000 -0.00000 0.00000 2.08932 A35 2.12830 -0.00000 -0.00000 0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 -0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 -0.00000 -0.00000 0.00000 0.00000 2.06405 A38 2.14671 0.00000 0.00000 -0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 -0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 -0.00000 -0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 -0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 -0.00000 -0.00000 0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 -0.00000 -0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 -0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 -0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 -0.00000 0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 -0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 -0.00000 0.00000 2.08190 A58 2.10446 -0.00000 -0.00000 0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 -0.00000 0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 -0.00000 0.00000 2.07236 A61 2.08910 -0.00000 -0.00000 0.00000 -0.00000 2.08910 A62 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 -0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 0.00000 0.00000 -0.00000 0.00000 2.09728 A65 2.09184 -0.00000 -0.00000 0.00000 -0.00000 2.09184 A66 2.09406 0.00000 -0.00000 0.00000 -0.00000 2.09406 A67 2.08878 0.00000 -0.00000 0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 0.00000 2.09288 A69 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 -0.00000 0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 -0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 -0.00000 -0.00000 -0.00000 -0.00000 -0.00454 D2 3.08334 -0.00000 -0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 -0.00000 0.00000 -0.00000 3.13432 D5 -2.85222 0.00000 0.00000 -0.00000 -0.00000 -2.85223 D6 -0.77522 -0.00000 -0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 -0.00000 -0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 0.00000 0.00000 -0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 -0.00000 0.00000 -0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 -0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 -0.00000 0.00000 -0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 -0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 -0.00000 0.00000 0.01694 D17 -3.12719 0.00000 0.00000 -0.00000 0.00000 -3.12719 D18 3.02518 0.00000 0.00000 -0.00000 0.00000 3.02518 D19 -0.11895 0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 0.00000 0.00000 -0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93061 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 -0.00000 0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 -0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 -0.00000 -0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 -0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 -0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 -0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 -0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 -0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 -0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 0.00000 -0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 -0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 -0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 -0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 -0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 -0.00000 -0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 0.00000 -0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 -0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09301 D46 -3.03093 0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90183 D51 -3.08242 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 -0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 -0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 -0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 -0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 -0.00000 -0.00000 0.00000 0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 -0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 -0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 -0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 -0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 -0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 -0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 -0.00000 0.00000 -3.06679 D74 0.01664 0.00000 -0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 -0.00000 0.00000 0.00453 D76 3.13529 -0.00000 -0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00000 0.00000 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07772 0.00000 0.00004 -0.00000 0.00004 -3.07768 D80 0.06456 0.00000 0.00004 -0.00000 0.00004 0.06459 D81 0.07529 0.00000 0.00004 -0.00000 0.00004 0.07533 D82 -3.06562 0.00000 0.00004 -0.00000 0.00004 -3.06558 D83 -3.13838 -0.00000 -0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 -0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 -0.00000 0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 -0.00000 0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 -0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 -0.00000 0.00000 -3.14076 D93 3.13533 -0.00000 -0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 -0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 -0.00000 0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 -0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 -0.00000 0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 -0.00000 0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 -0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14030 0.00000 0.00000 -0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.225569D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233973 5.336064 7.763114 2 9 0 -0.209400 7.358278 1.454102 3 9 0 3.029552 10.099841 4.840814 4 8 0 2.783130 5.893664 5.091163 5 1 0 1.838043 5.707572 5.036011 6 7 0 4.851966 6.240111 1.504168 7 7 0 4.808764 8.241235 2.550051 8 7 0 4.710839 7.232904 3.444443 9 7 0 1.916309 7.709221 8.767770 10 7 0 -0.156713 9.187808 15.911226 11 6 0 4.895026 7.593328 1.406765 12 6 0 4.725920 6.052022 2.801495 13 6 0 4.463369 7.507980 4.834622 14 6 0 2.973943 7.286569 5.178664 15 6 0 2.074389 8.054480 4.161652 16 6 0 1.282075 7.344785 3.260262 17 6 0 0.549355 8.050808 2.323639 18 6 0 0.525402 9.443967 2.303931 19 6 0 1.347041 10.131589 3.171367 20 6 0 2.119883 9.440131 4.055791 21 6 0 2.621983 7.813804 6.505053 22 6 0 2.249856 7.098283 7.625130 23 6 0 1.780207 5.496557 9.376803 24 6 0 1.658576 6.838349 9.749277 25 6 0 1.271826 7.320941 11.080665 26 6 0 1.069406 6.441029 12.146914 27 6 0 0.701823 6.917130 13.391360 28 6 0 0.532260 8.290731 13.584711 29 6 0 0.734592 9.179570 12.524844 30 6 0 1.101615 8.693340 11.284916 31 6 0 0.152071 8.786246 14.868940 32 1 0 4.999123 8.114557 0.469853 33 1 0 4.645938 5.110879 3.316838 34 1 0 1.267082 6.266247 3.226287 35 1 0 -0.180090 9.936454 1.642541 36 1 0 2.637967 8.887359 6.627330 37 1 0 1.614058 4.623522 9.985537 38 1 0 1.201913 5.376800 12.016272 39 1 0 0.547031 6.233941 14.213259 40 1 0 0.602765 10.240436 12.678923 41 1 0 1.259870 9.370016 10.458563 42 1 0 4.745251 8.537395 5.020326 43 1 0 5.057012 6.840059 5.455606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061377 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780624 4.443751 4.555198 0.964812 0.000000 6 N 6.844384 5.183651 5.417740 4.155315 4.673462 7 N 6.499661 5.211784 3.444939 4.008931 4.628675 8 N 5.327643 5.309043 3.604983 2.867283 3.621144 9 N 2.596559 7.624405 4.730261 4.191070 4.235416 10 N 9.324325 14.572521 11.555869 11.686223 11.591436 11 C 7.251180 5.110054 4.642767 4.574248 5.106138 12 C 5.598219 5.280072 4.839558 3.007006 3.667634 13 C 4.273581 5.769324 2.962028 2.344149 3.189729 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515062 3.609878 2.357350 2.456711 2.515620 16 C 5.021628 2.342412 3.625211 2.776889 2.478478 17 C 6.308380 1.345883 4.084861 4.159593 3.808994 18 C 7.042497 2.369018 3.624460 5.046846 4.811231 19 C 6.698347 3.614244 2.370423 4.869083 4.825962 20 C 5.531784 4.065520 1.370758 3.753574 3.869401 21 C 2.805792 5.808300 2.856881 2.389977 2.684933 22 C 1.767684 6.648092 4.167697 2.855954 2.967693 23 C 1.683940 8.378170 6.582271 4.419305 4.346303 24 C 2.555932 8.518779 6.050613 4.884166 4.850334 25 C 3.983919 9.739925 7.053200 6.339976 6.281831 26 C 4.668497 10.808002 8.402867 7.281489 7.189833 27 C 6.043543 11.980111 9.415934 8.618155 8.518561 28 C 6.746620 12.188979 9.271736 9.107838 9.025412 29 C 6.300377 11.259199 8.072054 8.381724 8.327965 30 C 4.995661 10.007300 6.871801 7.002018 6.964621 31 C 8.168894 13.495467 10.515167 10.530642 10.440653 32 H 8.279960 5.354383 5.189014 5.585651 6.052752 33 H 5.063364 5.665236 5.461222 2.689059 3.346024 34 H 4.731059 2.552091 4.517681 2.432074 1.978185 35 H 8.028244 2.585220 4.534032 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142717 7.646036 5.189883 5.071799 38 H 4.376775 10.838704 8.782630 7.122116 7.016988 39 H 6.727282 12.830916 10.437951 9.398327 9.282545 40 H 7.132943 11.617360 8.206401 9.012353 8.971447 41 H 4.948443 9.342706 5.934941 6.573760 6.569006 42 H 4.906926 6.217462 2.327463 3.293060 4.057093 43 H 3.944128 6.634431 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285410 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799754 14.336606 13 C 3.584748 2.424092 1.438577 4.690168 12.118504 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621745 12.013107 16 C 4.128958 3.707500 3.435529 5.555872 12.865214 17 C 4.739475 4.269671 4.386698 6.596368 13.653344 18 C 5.442745 4.455820 4.869030 6.835583 13.626789 19 C 5.496149 3.992868 4.448829 6.124677 12.862970 20 C 4.920893 3.306764 3.458129 5.023967 12.074680 21 C 5.697209 4.539466 3.750746 2.372510 9.903793 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483334 7.956756 6.840789 2.298984 7.750850 24 C 8.862136 7.982520 7.015904 1.337236 6.839945 25 C 10.280802 9.280531 8.375347 2.432201 5.372172 26 C 11.296733 10.455779 9.466789 3.707313 4.818527 27 C 12.609020 11.668513 10.729076 4.845613 3.498969 28 C 12.992476 11.834469 11.018373 5.045460 2.586909 29 C 12.126355 10.815537 10.102164 4.204044 3.501724 30 C 10.758555 9.499749 8.753993 2.822807 4.819816 31 C 14.394059 13.180928 12.398160 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314733 33 H 2.145550 3.227011 2.126848 6.626833 14.082095 34 H 3.977156 4.111129 3.583501 5.762960 13.094670 35 H 6.245294 5.346589 5.871731 7.753990 14.288330 36 H 6.177095 4.664123 4.143041 2.547604 9.700063 37 H 9.221227 8.864561 7.693168 3.331043 7.686490 38 H 11.161206 10.527284 9.446372 4.062427 5.616076 39 H 13.418401 12.578633 11.588900 5.805576 3.479034 40 H 12.606881 11.148151 10.545005 4.840409 3.483190 41 H 10.143009 8.741473 8.103968 2.459254 5.636616 42 H 4.201460 2.488775 2.046042 4.767822 11.960936 43 H 4.001980 3.235300 2.078205 4.646492 11.916998 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068247 3.706989 3.553290 2.558529 1.394249 17 C 4.464841 4.654803 4.681795 3.822807 2.388312 18 C 4.829428 5.421919 5.065573 4.349001 2.789473 19 C 4.705824 5.310037 4.400141 3.843200 2.413313 20 C 4.257868 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522047 3.585308 2.558310 3.597330 23 C 8.810224 7.226371 5.645936 4.717364 5.816126 24 C 8.980095 7.635351 5.698167 4.777196 5.733536 25 C 10.333737 9.060109 7.016694 6.142638 7.003923 26 C 11.459230 10.042822 8.131850 7.273150 8.208388 27 C 12.714980 11.361646 9.365688 8.529209 9.400267 28 C 12.954631 11.784581 9.624468 8.810891 9.551336 29 C 11.976521 10.966119 8.708473 7.909773 8.544230 30 C 10.638508 9.595862 7.369720 6.539949 7.217709 31 C 14.323017 13.191637 10.995854 10.203600 10.903064 32 H 1.077182 3.124939 4.439164 5.192284 4.710314 33 H 3.142129 1.075976 2.843078 3.315959 3.998920 34 H 4.270103 3.491404 3.787466 2.786791 2.173575 35 H 5.594876 6.364033 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906645 2.184959 2.662871 37 H 9.652970 7.958313 6.555197 5.661019 6.775029 38 H 11.450490 9.888714 8.170381 7.317117 8.344235 39 H 13.592618 12.154199 10.243033 9.413917 10.328698 40 H 12.348774 11.493772 9.159893 8.402482 8.915603 41 H 9.914939 9.036219 6.734857 5.929261 6.484224 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672921 4.970162 4.255710 2.982605 22 C 4.477659 5.648435 6.065570 5.463701 4.270987 23 C 6.409068 7.601732 8.196469 7.757486 6.631767 24 C 6.519628 7.605296 7.969097 7.362838 6.276772 25 C 7.820446 8.817039 9.060654 8.394188 7.386408 26 C 8.935020 9.967877 10.305236 9.708643 8.692778 27 C 10.156708 11.126676 11.373088 10.733001 9.773908 28 C 10.394772 11.263641 11.339577 10.606147 9.728412 29 C 9.460373 10.265135 10.226472 9.421729 8.585557 30 C 8.139179 9.001240 9.030701 8.243693 7.338585 31 C 11.752281 12.573118 12.587749 11.835165 11.010179 32 H 4.711197 4.820894 5.014514 4.970342 4.786034 33 H 4.038454 5.139224 6.064689 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262562 8.460766 9.133945 8.766015 7.656205 38 H 8.974804 10.075877 10.551260 10.042979 8.984575 39 H 11.033694 12.027638 12.334376 11.736910 10.766972 40 H 9.877116 10.584386 10.405806 9.537264 8.792072 41 H 7.477806 8.271767 8.187975 7.327402 6.460652 42 H 4.063708 5.011430 5.099784 4.184248 2.939017 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010458 4.719319 3.011774 2.500729 1.397178 27 C 7.205016 5.973159 4.392904 3.766477 2.413976 28 C 7.397024 6.315748 5.203006 4.253064 2.785264 29 C 6.454877 5.534887 4.956618 3.746843 2.414286 30 C 5.092366 4.154118 3.784284 2.471717 1.397916 31 C 8.775005 7.728047 6.605789 5.681092 4.213312 32 H 6.493450 7.732352 9.825941 9.944630 11.274392 33 H 4.644019 5.315295 6.714487 7.299641 8.749058 34 H 3.870530 4.583443 6.219693 6.559724 7.924876 35 H 6.000107 7.053455 9.130951 8.871196 9.900867 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478534 1.077196 2.227838 2.931296 38 H 6.191052 4.831544 2.704730 2.735678 2.158688 39 H 8.137434 6.859311 5.045370 4.639825 3.394118 40 H 6.934151 6.174695 5.898708 4.612131 3.394926 41 H 4.461769 3.764198 4.055199 2.659209 2.141463 42 H 2.690030 3.883689 6.084166 5.897228 7.090286 43 H 2.824692 3.557195 5.283771 5.475854 6.797071 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433709 13.669893 13.855808 12.831340 11.510480 33 H 9.619310 10.968800 11.509258 10.800011 9.427965 34 H 8.924529 10.201563 10.579955 9.758799 8.417819 35 H 11.140964 12.162600 12.076062 10.946874 9.806299 36 H 6.237846 7.306337 7.293498 6.203942 4.908271 37 H 2.876026 4.206238 5.250978 5.289529 4.302837 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400257 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288235 9.436566 9.547713 8.533204 7.248827 43 H 7.799605 9.052613 9.415954 8.609922 7.284276 31 32 33 34 35 31 C 0.000000 32 H 15.207853 0.000000 33 H 12.928814 4.153570 0.000000 34 H 11.964323 4.994227 3.572079 0.000000 35 H 13.280472 5.614157 7.027090 4.251232 0.000000 36 H 8.608951 6.639790 5.408614 4.507400 5.821527 37 H 6.581284 10.686170 7.341755 6.964654 10.052453 38 H 4.567735 12.459290 9.360138 8.835112 11.415546 39 H 2.664615 14.568426 11.695909 11.010589 13.124796 40 H 2.667203 13.149476 11.415263 10.275593 11.068287 41 H 4.584696 10.739297 8.978303 7.870149 8.950786 42 H 10.869886 4.577122 3.827890 4.524859 6.133986 43 H 10.791522 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589914 2.204808 0.000000 39 H 8.304153 4.648185 2.447511 0.000000 40 H 6.526456 6.310845 4.945002 4.290606 0.000000 41 H 4.100055 4.783138 4.286676 4.943769 2.473746 42 H 2.673122 7.055217 8.455050 10.365373 8.872127 43 H 3.378780 6.106328 7.748888 9.869336 9.142165 41 42 43 41 H 0.000000 42 H 6.512722 0.000000 43 H 6.771155 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356218 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708605641 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356483728 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= -0.000037 0.000021 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3046. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2126 1829. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3046. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2488 1706. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 A.U. after 6 cycles NFock= 6 Conv=0.91D-09 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000529 -0.000000139 -0.000000341 2 9 -0.000001736 0.000001581 0.000000686 3 9 0.000000242 -0.000000033 0.000000071 4 8 -0.000001156 0.000000027 -0.000000422 5 1 -0.000001225 0.000000372 -0.000000160 6 7 -0.000002103 -0.000000213 -0.000000998 7 7 -0.000001101 -0.000000334 -0.000000714 8 7 -0.000001162 -0.000000422 -0.000000823 9 7 0.000000610 -0.000000157 0.000000070 10 7 0.000003287 -0.000000409 0.000000939 11 6 -0.000001670 -0.000000202 -0.000000822 12 6 -0.000001803 -0.000000337 -0.000000991 13 6 -0.000000657 -0.000000521 -0.000000708 14 6 -0.000000627 -0.000000049 -0.000000276 15 6 -0.000000676 0.000000430 0.000000086 16 6 -0.000001190 0.000000807 0.000000240 17 6 -0.000001230 0.000001183 0.000000550 18 6 -0.000000738 0.000001225 0.000000756 19 6 -0.000000227 0.000000773 0.000000611 20 6 -0.000000211 0.000000418 0.000000262 21 6 -0.000000046 -0.000000102 -0.000000113 22 6 0.000000046 -0.000000124 -0.000000099 23 6 0.000000012 -0.000000212 -0.000000169 24 6 0.000000595 -0.000000213 0.000000065 25 6 0.000001171 -0.000000253 0.000000234 26 6 0.000001179 -0.000000337 0.000000193 27 6 0.000001721 -0.000000327 0.000000363 28 6 0.000002264 -0.000000328 0.000000614 29 6 0.000002256 -0.000000293 0.000000689 30 6 0.000001712 -0.000000210 0.000000486 31 6 0.000002860 -0.000000416 0.000000689 32 1 -0.000001768 -0.000000117 -0.000000788 33 1 -0.000001960 -0.000000380 -0.000001093 34 1 -0.000001582 0.000000819 0.000000092 35 1 -0.000000776 0.000001545 0.000001030 36 1 0.000000372 -0.000000134 0.000000034 37 1 -0.000000112 -0.000000237 -0.000000232 38 1 0.000000771 -0.000000367 -0.000000015 39 1 0.000001740 -0.000000430 0.000000295 40 1 0.000002686 -0.000000249 0.000000830 41 1 0.000001705 -0.000000167 0.000000513 42 1 -0.000000240 -0.000000652 -0.000000654 43 1 -0.000000704 -0.000000817 -0.000000981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003287 RMS 0.000000947 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 0.000000008 Search for a local minimum. Step number 36 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 36 DE= -2.50D-11 DEPred=-1.23D-11 R= 2.04D+00 Trust test= 2.04D+00 RLast= 7.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00103 0.00384 0.00559 0.00636 0.01135 Eigenvalues --- 0.01185 0.01377 0.01523 0.01611 0.01840 Eigenvalues --- 0.01857 0.01882 0.01937 0.02076 0.02118 Eigenvalues --- 0.02123 0.02155 0.02182 0.02188 0.02224 Eigenvalues --- 0.02226 0.02240 0.02253 0.02258 0.02259 Eigenvalues --- 0.02302 0.02358 0.02463 0.02495 0.02524 Eigenvalues --- 0.02610 0.03555 0.03668 0.04744 0.05327 Eigenvalues --- 0.05565 0.06444 0.06487 0.07018 0.07506 Eigenvalues --- 0.07936 0.08219 0.09247 0.12142 0.12801 Eigenvalues --- 0.15594 0.15831 0.15915 0.15981 0.15999 Eigenvalues --- 0.16002 0.16007 0.16017 0.16077 0.16122 Eigenvalues --- 0.16159 0.16910 0.19864 0.21840 0.22052 Eigenvalues --- 0.22743 0.23006 0.23348 0.23647 0.23838 Eigenvalues --- 0.23962 0.24270 0.24848 0.24893 0.25001 Eigenvalues --- 0.25156 0.25726 0.25847 0.25942 0.26695 Eigenvalues --- 0.27994 0.29179 0.33093 0.33678 0.34871 Eigenvalues --- 0.34896 0.35431 0.35504 0.35802 0.35861 Eigenvalues --- 0.35876 0.35914 0.35954 0.36078 0.36179 Eigenvalues --- 0.36319 0.36452 0.36859 0.38936 0.40732 Eigenvalues --- 0.41051 0.41385 0.42097 0.42327 0.42966 Eigenvalues --- 0.43816 0.45205 0.45275 0.46199 0.46538 Eigenvalues --- 0.46937 0.47263 0.47334 0.48052 0.49551 Eigenvalues --- 0.50319 0.52150 0.52371 0.52598 0.53896 Eigenvalues --- 0.54419 0.54690 0.55601 0.56194 0.57159 Eigenvalues --- 0.60785 0.67208 1.28834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-4.21072479D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02593785D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000429 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 -0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 -0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 -0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91886 -0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 -0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 -0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 -0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 -0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 -0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 -0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 -0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 -0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13432 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85223 0.00000 0.00000 0.00000 0.00000 -2.85223 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24490 D24 2.93061 0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09301 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90183 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 -0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00000 -0.00000 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07768 -0.00000 0.00000 -0.00001 -0.00001 -3.07768 D80 0.06459 -0.00000 0.00000 -0.00001 -0.00001 0.06459 D81 0.07533 -0.00000 0.00000 -0.00001 -0.00001 0.07532 D82 -3.06558 -0.00000 0.00000 -0.00001 -0.00001 -3.06559 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00000 -0.00000 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.291120D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233975 5.336064 7.763114 2 9 0 -0.209402 7.358274 1.454104 3 9 0 3.029551 10.099841 4.840813 4 8 0 2.783132 5.893664 5.091163 5 1 0 1.838045 5.707571 5.036012 6 7 0 4.851967 6.240113 1.504168 7 7 0 4.808763 8.241236 2.550050 8 7 0 4.710839 7.232906 3.444443 9 7 0 1.916310 7.709221 8.767770 10 7 0 -0.156714 9.187809 15.911225 11 6 0 4.895025 7.593330 1.406765 12 6 0 4.725921 6.052024 2.801495 13 6 0 4.463370 7.507982 4.834621 14 6 0 2.973944 7.286569 5.178664 15 6 0 2.074389 8.054479 4.161652 16 6 0 1.282075 7.344783 3.260263 17 6 0 0.549353 8.050806 2.323640 18 6 0 0.525400 9.443965 2.303932 19 6 0 1.347039 10.131587 3.171367 20 6 0 2.119881 9.440130 4.055791 21 6 0 2.621984 7.813804 6.505053 22 6 0 2.249857 7.098283 7.625130 23 6 0 1.780209 5.496557 9.376804 24 6 0 1.658577 6.838349 9.749277 25 6 0 1.271826 7.320941 11.080665 26 6 0 1.069398 6.441029 12.146912 27 6 0 0.701815 6.917130 13.391358 28 6 0 0.532259 8.290732 13.584711 29 6 0 0.734599 9.179571 12.524846 30 6 0 1.101623 8.693341 11.284918 31 6 0 0.152070 8.786247 14.868939 32 1 0 4.999121 8.114559 0.469852 33 1 0 4.645941 5.110881 3.316838 34 1 0 1.267082 6.266246 3.226288 35 1 0 -0.180094 9.936451 1.642543 36 1 0 2.637968 8.887359 6.627330 37 1 0 1.614061 4.623522 9.985538 38 1 0 1.201899 5.376799 12.016269 39 1 0 0.547017 6.233940 14.213255 40 1 0 0.602778 10.240438 12.678925 41 1 0 1.259884 9.370017 10.458566 42 1 0 4.745251 8.537397 5.020325 43 1 0 5.057013 6.840061 5.455605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061376 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443751 4.555198 0.964812 0.000000 6 N 6.844385 5.183651 5.417740 4.155315 4.673462 7 N 6.499661 5.211784 3.444938 4.008931 4.628675 8 N 5.327644 5.309043 3.604983 2.867283 3.621144 9 N 2.596559 7.624403 4.730261 4.191070 4.235416 10 N 9.324325 14.572519 11.555869 11.686223 11.591436 11 C 7.251181 5.110055 4.642766 4.574248 5.106138 12 C 5.598219 5.280072 4.839557 3.007006 3.667634 13 C 4.273582 5.769324 2.962028 2.344149 3.189729 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515062 3.609878 2.357350 2.456711 2.515620 16 C 5.021627 2.342412 3.625211 2.776889 2.478477 17 C 6.308380 1.345883 4.084861 4.159593 3.808994 18 C 7.042496 2.369018 3.624460 5.046845 4.811231 19 C 6.698346 3.614244 2.370423 4.869083 4.825962 20 C 5.531784 4.065521 1.370758 3.753574 3.869401 21 C 2.805791 5.808299 2.856881 2.389977 2.684933 22 C 1.767684 6.648091 4.167697 2.855954 2.967693 23 C 1.683940 8.378169 6.582271 4.419306 4.346302 24 C 2.555932 8.518777 6.050613 4.884166 4.850334 25 C 3.983919 9.739923 7.053200 6.339976 6.281831 26 C 4.668497 10.807998 8.402868 7.281489 7.189832 27 C 6.043543 11.980107 9.415935 8.618155 8.518560 28 C 6.746620 12.188977 9.271736 9.107838 9.025411 29 C 6.300378 11.259200 8.072054 8.381724 8.327965 30 C 4.995661 10.007302 6.871800 7.002018 6.964622 31 C 8.168895 13.495465 10.515167 10.530642 10.440652 32 H 8.279960 5.354383 5.189013 5.585651 6.052752 33 H 5.063365 5.665236 5.461222 2.689059 3.346024 34 H 4.731058 2.552091 4.517681 2.432074 1.978185 35 H 8.028243 2.585220 4.534032 6.084227 5.785495 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142715 7.646037 5.189883 5.071798 38 H 4.376776 10.838697 8.782631 7.122116 7.016985 39 H 6.727282 12.830909 10.437952 9.398328 9.282544 40 H 7.132944 11.617362 8.206400 9.012353 8.971449 41 H 4.948443 9.342710 5.934940 6.573760 6.569009 42 H 4.906926 6.217463 2.327463 3.293060 4.057093 43 H 3.944129 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031094 0.000000 10 N 15.535092 14.285410 13.525361 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799754 14.336607 13 C 3.584748 2.424092 1.438577 4.690168 12.118504 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621744 12.013106 16 C 4.128958 3.707500 3.435530 5.555871 12.865212 17 C 4.739475 4.269671 4.386699 6.596367 13.653342 18 C 5.442745 4.455820 4.869030 6.835582 13.626787 19 C 5.496148 3.992868 4.448829 6.124676 12.862968 20 C 4.920893 3.306764 3.458128 5.023967 12.074679 21 C 5.697209 4.539466 3.750746 2.372510 9.903793 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483335 7.956756 6.840790 2.298984 7.750850 24 C 8.862136 7.982520 7.015905 1.337236 6.839945 25 C 10.280802 9.280531 8.375348 2.432201 5.372172 26 C 11.296734 10.455781 9.466791 3.707313 4.818527 27 C 12.609021 11.668514 10.729078 4.845613 3.498969 28 C 12.992476 11.834469 11.018374 5.045460 2.586909 29 C 12.126354 10.815536 10.102163 4.204044 3.501724 30 C 10.758554 9.499747 8.753991 2.822807 4.819816 31 C 14.394059 13.180927 12.398160 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314732 33 H 2.145550 3.227011 2.126848 6.626834 14.082096 34 H 3.977157 4.111130 3.583502 5.762959 13.094669 35 H 6.245294 5.346589 5.871731 7.753988 14.288327 36 H 6.177095 4.664123 4.143041 2.547604 9.700062 37 H 9.221227 8.864561 7.693168 3.331043 7.686490 38 H 11.161209 10.527287 9.446375 4.062427 5.616076 39 H 13.418403 12.578635 11.588903 5.805577 3.479034 40 H 12.606880 11.148149 10.545003 4.840409 3.483190 41 H 10.143008 8.741470 8.103966 2.459254 5.636616 42 H 4.201460 2.488775 2.046042 4.767822 11.960936 43 H 4.001980 3.235301 2.078205 4.646493 11.916999 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706989 3.553291 2.558529 1.394249 17 C 4.464841 4.654803 4.681796 3.822807 2.388312 18 C 4.829428 5.421919 5.065573 4.349001 2.789473 19 C 4.705824 5.310036 4.400141 3.843200 2.413313 20 C 4.257867 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522047 3.585308 2.558310 3.597330 23 C 8.810225 7.226372 5.645937 4.717364 5.816125 24 C 8.980095 7.635351 5.698168 4.777196 5.733535 25 C 10.333737 9.060109 7.016694 6.142638 7.003922 26 C 11.459231 10.042824 8.131853 7.273150 8.208386 27 C 12.714981 11.361648 9.365690 8.529209 9.400266 28 C 12.954631 11.784581 9.624469 8.810891 9.551336 29 C 11.976520 10.966118 8.708472 7.909773 8.544230 30 C 10.638507 9.595862 7.369718 6.539949 7.217710 31 C 14.323017 13.191638 10.995854 10.203600 10.903064 32 H 1.077182 3.124939 4.439164 5.192284 4.710313 33 H 3.142129 1.075976 2.843078 3.315959 3.998920 34 H 4.270103 3.491404 3.787466 2.786791 2.173575 35 H 5.594876 6.364034 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906645 2.184959 2.662871 37 H 9.652970 7.958314 6.555197 5.661019 6.775029 38 H 11.450492 9.888717 8.170385 7.317118 8.344233 39 H 13.592620 12.154201 10.243036 9.413918 10.328696 40 H 12.348772 11.493770 9.159890 8.402481 8.915604 41 H 9.914937 9.036217 6.734853 5.929260 6.484225 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672920 4.970162 4.255710 2.982605 22 C 4.477659 5.648434 6.065569 5.463700 4.270987 23 C 6.409067 7.601730 8.196468 7.757485 6.631767 24 C 6.519627 7.605295 7.969096 7.362837 6.276771 25 C 7.820445 8.817038 9.060653 8.394187 7.386408 26 C 8.935017 9.967873 10.305233 9.708641 8.692777 27 C 10.156705 11.126672 11.373084 10.732999 9.773907 28 C 10.394770 11.263639 11.339575 10.606146 9.728411 29 C 9.460373 10.265136 10.226473 9.421729 8.585557 30 C 8.139180 9.001241 9.030702 8.243694 7.338585 31 C 11.752280 12.573116 12.587747 11.835163 11.010178 32 H 4.711197 4.820895 5.014514 4.970341 4.786033 33 H 4.038454 5.139224 6.064689 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262561 8.460765 9.133943 8.766014 7.656205 38 H 8.974799 10.075871 10.551255 10.042976 8.984574 39 H 11.033690 12.027633 12.334371 11.736906 10.766970 40 H 9.877117 10.584388 10.405808 9.537265 8.792073 41 H 7.477808 8.271770 8.187978 7.327403 6.460653 42 H 4.063709 5.011430 5.099784 4.184248 2.939017 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010458 4.719320 3.011774 2.500729 1.397178 27 C 7.205017 5.973159 4.392904 3.766477 2.413976 28 C 7.397024 6.315748 5.203006 4.253064 2.785264 29 C 6.454877 5.534887 4.956618 3.746843 2.414286 30 C 5.092366 4.154118 3.784284 2.471717 1.397916 31 C 8.775005 7.728047 6.605789 5.681092 4.213312 32 H 6.493450 7.732352 9.825941 9.944630 11.274392 33 H 4.644019 5.315295 6.714488 7.299641 8.749059 34 H 3.870530 4.583442 6.219691 6.559722 7.924875 35 H 6.000107 7.053454 9.130950 8.871195 9.900865 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478534 1.077196 2.227838 2.931296 38 H 6.191053 4.831545 2.704730 2.735678 2.158688 39 H 8.137434 6.859311 5.045370 4.639825 3.394118 40 H 6.934150 6.174695 5.898708 4.612131 3.394926 41 H 4.461768 3.764197 4.055200 2.659209 2.141463 42 H 2.690030 3.883690 6.084166 5.897228 7.090286 43 H 2.824692 3.557196 5.283772 5.475855 6.797072 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381501 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433710 13.669893 13.855808 12.831339 11.510479 33 H 9.619312 10.968802 11.509259 10.800011 9.427964 34 H 8.924526 10.201560 10.579954 9.758800 8.417819 35 H 11.140960 12.162595 12.076060 10.946874 9.806300 36 H 6.237846 7.306337 7.293498 6.203941 4.908271 37 H 2.876027 4.206239 5.250978 5.289529 4.302837 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288238 9.436568 9.547714 8.533202 7.248825 43 H 7.799608 9.052616 9.415955 8.609920 7.284274 31 32 33 34 35 31 C 0.000000 32 H 15.207853 0.000000 33 H 12.928814 4.153570 0.000000 34 H 11.964321 4.994228 3.572079 0.000000 35 H 13.280470 5.614157 7.027091 4.251232 0.000000 36 H 8.608950 6.639789 5.408614 4.507400 5.821527 37 H 6.581285 10.686170 7.341755 6.964653 10.052451 38 H 4.567735 12.459292 9.360141 8.835108 11.415539 39 H 2.664615 14.568428 11.695912 11.010585 13.124789 40 H 2.667203 13.149474 11.415262 10.275595 11.068290 41 H 4.584696 10.739296 8.978302 7.870152 8.950790 42 H 10.869886 4.577122 3.827890 4.524859 6.133986 43 H 10.791523 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589915 2.204807 0.000000 39 H 8.304153 4.648185 2.447511 0.000000 40 H 6.526455 6.310846 4.945001 4.290606 0.000000 41 H 4.100053 4.783139 4.286676 4.943769 2.473746 42 H 2.673122 7.055218 8.455054 10.365377 8.872124 43 H 3.378780 6.106329 7.748893 9.869341 9.142162 41 42 43 41 H 0.000000 42 H 6.512718 0.000000 43 H 6.771151 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356217 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708975253 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356853336 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= 0.000006 -0.000004 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2033. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2055 1761. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2033. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1709 197. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 A.U. after 2 cycles NFock= 2 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 -0.000000551 -0.000000129 -0.000000299 2 9 -0.000001743 0.000001572 0.000000676 3 9 0.000000254 -0.000000016 0.000000084 4 8 -0.000001163 0.000000024 -0.000000414 5 1 -0.000001212 0.000000374 -0.000000161 6 7 -0.000002125 -0.000000208 -0.000000995 7 7 -0.000001088 -0.000000337 -0.000000718 8 7 -0.000001181 -0.000000425 -0.000000813 9 7 0.000000615 -0.000000215 0.000000071 10 7 0.000003291 -0.000000413 0.000000931 11 6 -0.000001659 -0.000000201 -0.000000830 12 6 -0.000001779 -0.000000343 -0.000000995 13 6 -0.000000659 -0.000000520 -0.000000702 14 6 -0.000000652 -0.000000037 -0.000000228 15 6 -0.000000648 0.000000391 0.000000107 16 6 -0.000001178 0.000000805 0.000000244 17 6 -0.000001255 0.000001151 0.000000535 18 6 -0.000000790 0.000001130 0.000000701 19 6 -0.000000217 0.000001031 0.000000611 20 6 -0.000000176 0.000000310 0.000000309 21 6 -0.000000060 -0.000000131 -0.000000068 22 6 0.000000060 -0.000000085 -0.000000118 23 6 0.000000025 -0.000000204 -0.000000202 24 6 0.000000596 -0.000000182 0.000000025 25 6 0.000001174 -0.000000261 0.000000229 26 6 0.000001188 -0.000000343 0.000000182 27 6 0.000001731 -0.000000326 0.000000366 28 6 0.000002264 -0.000000329 0.000000616 29 6 0.000002248 -0.000000294 0.000000680 30 6 0.000001708 -0.000000211 0.000000478 31 6 0.000002854 -0.000000409 0.000000708 32 1 -0.000001767 -0.000000115 -0.000000790 33 1 -0.000001962 -0.000000379 -0.000001092 34 1 -0.000001584 0.000000823 0.000000089 35 1 -0.000000780 0.000001558 0.000001017 36 1 0.000000374 -0.000000158 0.000000027 37 1 -0.000000108 -0.000000216 -0.000000244 38 1 0.000000782 -0.000000357 -0.000000011 39 1 0.000001751 -0.000000431 0.000000298 40 1 0.000002675 -0.000000248 0.000000826 41 1 0.000001692 -0.000000173 0.000000514 42 1 -0.000000240 -0.000000657 -0.000000657 43 1 -0.000000707 -0.000000813 -0.000000987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003291 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000022 Search for a local minimum. Step number 37 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 37 Trust test= 0.00D+00 RLast= 1.37D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00105 0.00394 0.00558 0.00636 0.01128 Eigenvalues --- 0.01184 0.01371 0.01523 0.01611 0.01840 Eigenvalues --- 0.01861 0.01886 0.01929 0.02076 0.02118 Eigenvalues --- 0.02123 0.02157 0.02183 0.02188 0.02224 Eigenvalues --- 0.02226 0.02240 0.02253 0.02258 0.02259 Eigenvalues --- 0.02303 0.02359 0.02463 0.02495 0.02523 Eigenvalues --- 0.02611 0.03555 0.03669 0.04744 0.05328 Eigenvalues --- 0.05564 0.06444 0.06485 0.07012 0.07502 Eigenvalues --- 0.07936 0.08220 0.09246 0.12140 0.12800 Eigenvalues --- 0.15594 0.15824 0.15911 0.15981 0.15999 Eigenvalues --- 0.16002 0.16007 0.16017 0.16075 0.16121 Eigenvalues --- 0.16154 0.16905 0.19858 0.21823 0.22052 Eigenvalues --- 0.22726 0.23006 0.23342 0.23646 0.23838 Eigenvalues --- 0.23963 0.24271 0.24854 0.24892 0.25000 Eigenvalues --- 0.25161 0.25735 0.25844 0.25942 0.26699 Eigenvalues --- 0.27998 0.29185 0.33082 0.33695 0.34859 Eigenvalues --- 0.34894 0.35424 0.35502 0.35802 0.35861 Eigenvalues --- 0.35876 0.35913 0.35953 0.36079 0.36182 Eigenvalues --- 0.36320 0.36452 0.36863 0.38902 0.40741 Eigenvalues --- 0.41045 0.41380 0.42104 0.42331 0.42967 Eigenvalues --- 0.43818 0.45192 0.45275 0.46201 0.46531 Eigenvalues --- 0.46935 0.47264 0.47340 0.48077 0.49575 Eigenvalues --- 0.50304 0.52170 0.52371 0.52601 0.53845 Eigenvalues --- 0.54420 0.54683 0.55582 0.56220 0.57153 Eigenvalues --- 0.60783 0.67198 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-7.34527093D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04749976D-03 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 3.34044 -0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 -0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91886 0.00000 0.00000 0.00000 0.00000 2.91886 R19 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 -0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 -0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 -0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 -0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 -0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 -0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 -0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 -0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 -0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 -0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 -0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 -0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 -0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13431 D5 -2.85223 0.00000 0.00000 0.00000 0.00000 -2.85222 D6 -0.77522 -0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 0.00000 0.00000 3.02519 D19 -0.11895 0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 0.00000 0.00000 -2.44910 D23 -1.24490 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 -0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09302 D46 -3.03093 0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96714 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90182 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00001 0.00001 -3.12906 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07768 0.00000 0.00000 0.00005 0.00005 -3.07764 D80 0.06459 0.00000 0.00000 0.00005 0.00005 0.06463 D81 0.07532 0.00000 0.00000 0.00005 0.00005 0.07537 D82 -3.06559 0.00000 0.00000 0.00005 0.00005 -3.06554 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00872 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 -0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-5.796916D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233958 5.336064 7.763111 2 9 0 -0.209395 7.358298 1.454094 3 9 0 3.029563 10.099840 4.840817 4 8 0 2.783118 5.893664 5.091161 5 1 0 1.838030 5.707577 5.036007 6 7 0 4.851963 6.240101 1.504171 7 7 0 4.808771 8.241224 2.550055 8 7 0 4.710837 7.232894 3.444446 9 7 0 1.916305 7.709221 8.767770 10 7 0 -0.156706 9.187805 15.911230 11 6 0 4.895032 7.593318 1.406769 12 6 0 4.725912 6.052012 2.801498 13 6 0 4.463367 7.507971 4.834624 14 6 0 2.973938 7.286567 5.178663 15 6 0 2.074391 8.054485 4.161650 16 6 0 1.282075 7.344795 3.260258 17 6 0 0.549361 8.050823 2.323634 18 6 0 0.525417 9.443983 2.303927 19 6 0 1.347057 10.131599 3.171366 20 6 0 2.119892 9.440136 4.055791 21 6 0 2.621980 7.813803 6.505053 22 6 0 2.249849 7.098283 7.625129 23 6 0 1.780196 5.496557 9.376801 24 6 0 1.658572 6.838350 9.749277 25 6 0 1.271824 7.320941 11.080665 26 6 0 1.069450 6.441032 12.146925 27 6 0 0.701870 6.917132 13.391373 28 6 0 0.532262 8.290730 13.584713 29 6 0 0.734549 9.179565 12.524835 30 6 0 1.101570 8.693336 11.284906 31 6 0 0.152076 8.786243 14.868943 32 1 0 4.999135 8.114547 0.469857 33 1 0 4.645923 5.110870 3.316840 34 1 0 1.267076 6.266258 3.226281 35 1 0 -0.180072 9.936474 1.642535 36 1 0 2.637969 8.887358 6.627331 37 1 0 1.614042 4.623523 9.985535 38 1 0 1.201995 5.376807 12.016292 39 1 0 0.547114 6.233946 14.213280 40 1 0 0.602688 10.240429 12.678905 41 1 0 1.259791 9.370010 10.458544 42 1 0 4.745253 8.537384 5.020329 43 1 0 5.057004 6.840046 5.455609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061382 0.000000 3 F 5.645029 5.429254 0.000000 4 O 2.784207 4.932398 4.220820 0.000000 5 H 2.780626 4.443752 4.555198 0.964812 0.000000 6 N 6.844382 5.183650 5.417742 4.155315 4.673461 7 N 6.499660 5.211784 3.444942 4.008932 4.628675 8 N 5.327641 5.309041 3.604984 2.867283 3.621143 9 N 2.596559 7.624409 4.730260 4.191069 4.235418 10 N 9.324324 14.572530 11.555871 11.686223 11.591438 11 C 7.251179 5.110054 4.642770 4.574249 5.106139 12 C 5.598216 5.280070 4.839559 3.007006 3.667633 13 C 4.273579 5.769323 2.962029 2.344149 3.189728 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515063 3.609878 2.357350 2.456711 2.515620 16 C 5.021630 2.342413 3.625211 2.776890 2.478478 17 C 6.308384 1.345883 4.084861 4.159593 3.808994 18 C 7.042500 2.369018 3.624460 5.046846 4.811231 19 C 6.698349 3.614245 2.370423 4.869084 4.825962 20 C 5.531785 4.065520 1.370758 3.753575 3.869401 21 C 2.805791 5.808301 2.856881 2.389977 2.684933 22 C 1.767684 6.648095 4.167696 2.855954 2.967695 23 C 1.683940 8.378177 6.582270 4.419305 4.346306 24 C 2.555932 8.518785 6.050612 4.884165 4.850337 25 C 3.983918 9.739933 7.053200 6.339975 6.281834 26 C 4.668497 10.808028 8.402865 7.281488 7.189843 27 C 6.043542 11.980136 9.415932 8.618154 8.518569 28 C 6.746619 12.188987 9.271737 9.107837 9.025413 29 C 6.300377 11.259190 8.072058 8.381723 8.327960 30 C 4.995660 10.007289 6.871804 7.002017 6.964616 31 C 8.168893 13.495476 10.515169 10.530641 10.440654 32 H 8.279959 5.354383 5.189017 5.585652 6.052752 33 H 5.063360 5.665234 5.461222 2.689057 3.346022 34 H 4.731062 2.552091 4.517681 2.432074 1.978186 35 H 8.028248 2.585220 4.534033 6.084227 5.785495 36 H 3.750322 6.099827 2.194331 3.367950 3.644616 37 H 2.414783 9.142724 7.646036 5.189883 5.071802 38 H 4.376774 10.838743 8.782624 7.122115 7.017003 39 H 6.727281 12.830951 10.437948 9.398327 9.282558 40 H 7.132943 11.617338 8.206407 9.012352 8.971439 41 H 4.948443 9.342677 5.934947 6.573759 6.568994 42 H 4.906924 6.217461 2.327463 3.293061 4.057093 43 H 3.944124 6.634431 3.887768 2.489784 3.438074 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970964 6.878181 6.031092 0.000000 10 N 15.535091 14.285411 13.525359 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799753 14.336604 13 C 3.584748 2.424092 1.438577 4.690166 12.118502 14 C 4.257225 3.344782 2.455037 3.765489 11.340353 15 C 4.250776 3.179457 2.853111 4.621746 12.013110 16 C 4.128958 3.707500 3.435528 5.555875 12.865219 17 C 4.739475 4.269672 4.386697 6.596372 13.653352 18 C 5.442745 4.455820 4.869029 6.835586 13.626797 19 C 5.496150 3.992870 4.448830 6.124679 12.862977 20 C 4.920894 3.306766 3.458129 5.023969 12.074684 21 C 5.697209 4.539467 3.750746 2.372510 9.903794 22 C 6.706236 5.797480 4.853111 1.337956 8.877898 23 C 8.483332 7.956754 6.840786 2.298984 7.750848 24 C 8.862134 7.982519 7.015902 1.337235 6.839944 25 C 10.280800 9.280530 8.375345 2.432201 5.372172 26 C 11.296725 10.455771 9.466778 3.707311 4.818527 27 C 12.609013 11.668506 10.729067 4.845612 3.498969 28 C 12.992474 11.834469 11.018372 5.045460 2.586909 29 C 12.126359 10.815545 10.102171 4.204045 3.501724 30 C 10.758559 9.499757 8.754000 2.822809 4.819816 31 C 14.394058 13.180928 12.398158 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861348 16.314735 33 H 2.145550 3.227011 2.126848 6.626831 14.082091 34 H 3.977155 4.111129 3.583500 5.762963 13.094675 35 H 6.245293 5.346589 5.871730 7.753994 14.288341 36 H 6.177096 4.664124 4.143041 2.547604 9.700064 37 H 9.221225 8.864560 7.693166 3.331043 7.686486 38 H 11.161193 10.527268 9.446352 4.062424 5.616076 39 H 13.418391 12.578621 11.588886 5.805575 3.479034 40 H 12.606889 11.148165 10.545018 4.840411 3.483190 41 H 10.143019 8.741489 8.103984 2.459258 5.636616 42 H 4.201460 2.488775 2.046042 4.767820 11.960935 43 H 4.001980 3.235300 2.078205 4.646489 11.916993 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244041 3.200696 1.544597 0.000000 15 C 3.969643 3.590331 2.541412 1.559871 0.000000 16 C 4.068248 3.706988 3.553290 2.558529 1.394249 17 C 4.464841 4.654801 4.681795 3.822807 2.388312 18 C 4.829429 5.421919 5.065572 4.349001 2.789473 19 C 4.705826 5.310037 4.400141 3.843201 2.413313 20 C 4.257870 4.454657 3.135557 2.574509 1.390433 21 C 5.586402 4.609421 2.504909 1.470089 2.418536 22 C 6.775696 5.522046 3.585306 2.558310 3.597331 23 C 8.810223 7.226368 5.645933 4.717364 5.816128 24 C 8.980094 7.635348 5.698164 4.777195 5.733538 25 C 10.333736 9.060106 7.016691 6.142638 7.003925 26 C 11.459223 10.042812 8.131837 7.273148 8.208395 27 C 12.714974 11.361637 9.365676 8.529207 9.400274 28 C 12.954631 11.784578 9.624466 8.810891 9.551340 29 C 11.976527 10.966123 8.708481 7.909775 8.544229 30 C 10.638514 9.595867 7.369729 6.539951 7.217707 31 C 14.323018 13.191635 10.995852 10.203600 10.903068 32 H 1.077182 3.124939 4.439164 5.192286 4.710316 33 H 3.142129 1.075976 2.843078 3.315959 3.998919 34 H 4.270103 3.491402 3.787465 2.786791 2.173575 35 H 5.594876 6.364033 6.135844 5.428995 3.869163 36 H 5.832936 5.199586 2.906645 2.184959 2.662871 37 H 9.652969 7.958311 6.555194 5.661019 6.775031 38 H 11.450477 9.888697 8.170358 7.317112 8.344245 39 H 13.592609 12.154186 10.243015 9.413915 10.328708 40 H 12.348784 11.493781 9.159908 8.402485 8.915599 41 H 9.914951 9.036231 6.734876 5.929264 6.484216 42 H 3.737849 3.331765 1.083346 2.174205 2.846757 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541752 4.672921 4.970163 4.255711 2.982605 22 C 4.477661 5.648437 6.065572 5.463703 4.270988 23 C 6.409072 7.601737 8.196475 7.757490 6.631769 24 C 6.519632 7.605302 7.969103 7.362842 6.276774 25 C 7.820450 8.817045 9.060661 8.394193 7.386411 26 C 8.935035 9.967897 10.305256 9.708657 8.692785 27 C 10.156723 11.126696 11.373107 10.733015 9.773915 28 C 10.394777 11.263648 11.339585 10.606154 9.728415 29 C 9.460367 10.265129 10.226467 9.421726 8.585557 30 C 8.139172 9.001231 9.030693 8.243689 7.338583 31 C 11.752287 12.573125 12.587758 11.835171 11.010183 32 H 4.711198 4.820896 5.014516 4.970345 4.786037 33 H 4.038452 5.139222 6.064688 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866559 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262566 8.460772 9.133950 8.766018 7.656207 38 H 8.974827 10.075908 10.551290 10.042998 8.984584 39 H 11.033714 12.027666 12.334403 11.736928 10.766981 40 H 9.877104 10.584369 10.405791 9.537255 8.792069 41 H 7.477788 8.271743 8.187952 7.327387 6.460645 42 H 4.063707 5.011429 5.099783 4.184247 2.939016 43 H 4.395956 5.620863 6.103185 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784860 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547542 1.468014 0.000000 26 C 6.010455 4.719318 3.011774 2.500729 1.397178 27 C 7.205015 5.973158 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203005 4.253064 2.785264 29 C 6.454880 5.534889 4.956616 3.746843 2.414285 30 C 5.092369 4.154120 3.784283 2.471717 1.397916 31 C 8.775005 7.728047 6.605788 5.681092 4.213311 32 H 6.493451 7.732353 9.825940 9.944630 11.274392 33 H 4.644018 5.315293 6.714483 7.299637 8.749054 34 H 3.870530 4.583445 6.219697 6.559728 7.924881 35 H 6.000108 7.053458 9.130957 8.871203 9.900874 36 H 1.080614 2.084953 4.448920 3.860595 4.914489 37 H 4.827793 3.478534 1.077196 2.227837 2.931294 38 H 6.191047 4.831541 2.704731 2.735677 2.158687 39 H 8.137431 6.859309 5.045370 4.639824 3.394118 40 H 6.934155 6.174697 5.898706 4.612131 3.394926 41 H 4.461774 3.764200 4.055197 2.659209 2.141463 42 H 2.690030 3.883688 6.084163 5.897225 7.090283 43 H 2.824691 3.557193 5.283766 5.475849 6.797066 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447206 3.708839 32 H 12.433704 13.669889 13.855809 12.831346 11.510486 33 H 9.619299 10.968790 11.509254 10.800014 9.427968 34 H 8.924544 10.201577 10.579960 9.758793 8.417811 35 H 11.140989 12.162624 12.076072 10.946867 9.806290 36 H 6.237843 7.306335 7.293499 6.203946 4.908276 37 H 2.876026 4.206237 5.250974 5.289525 4.302833 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288220 9.436553 9.547712 8.533214 7.248839 43 H 7.799584 9.052595 9.415949 8.609931 7.284287 31 32 33 34 35 31 C 0.000000 32 H 15.207854 0.000000 33 H 12.928810 4.153570 0.000000 34 H 11.964327 4.994228 3.572076 0.000000 35 H 13.280483 5.614158 7.027089 4.251232 0.000000 36 H 8.608952 6.639792 5.408614 4.507400 5.821527 37 H 6.581281 10.686170 7.341751 6.964659 10.052459 38 H 4.567735 12.459280 9.360119 8.835137 11.415581 39 H 2.664615 14.568419 11.695895 11.010610 13.124829 40 H 2.667203 13.149486 11.415271 10.275580 11.068268 41 H 4.584696 10.739309 8.978313 7.870131 8.950759 42 H 10.869885 4.577122 3.827890 4.524858 6.133984 43 H 10.791518 5.146399 2.780895 4.434263 7.180136 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589908 2.204811 0.000000 39 H 8.304149 4.648185 2.447512 0.000000 40 H 6.526463 6.310840 4.945002 4.290606 0.000000 41 H 4.100063 4.783134 4.286676 4.943769 2.473746 42 H 2.673123 7.055215 8.455023 10.365353 8.872147 43 H 3.378780 6.106324 7.748853 9.869309 9.142185 41 42 43 41 H 0.000000 42 H 6.512748 0.000000 43 H 6.771182 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356220 0.0584773 0.0557155 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7707815775 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7355693867 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2051 648. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1955 1909. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000498 -0.000000145 -0.000000371 2 9 -0.000001735 0.000001584 0.000000702 3 9 0.000000259 -0.000000023 0.000000089 4 8 -0.000001132 0.000000070 -0.000000440 5 1 -0.000001266 0.000000351 -0.000000147 6 7 -0.000002108 -0.000000200 -0.000001016 7 7 -0.000001095 -0.000000332 -0.000000684 8 7 -0.000001161 -0.000000385 -0.000000834 9 7 0.000000595 -0.000000096 0.000000117 10 7 0.000003288 -0.000000421 0.000000913 11 6 -0.000001679 -0.000000244 -0.000000815 12 6 -0.000001794 -0.000000329 -0.000000980 13 6 -0.000000637 -0.000000523 -0.000000743 14 6 -0.000000627 -0.000000055 -0.000000363 15 6 -0.000000711 0.000000382 0.000000045 16 6 -0.000001188 0.000000820 0.000000248 17 6 -0.000001168 0.000001288 0.000000602 18 6 -0.000000711 0.000001252 0.000000801 19 6 -0.000000319 0.000000597 0.000000518 20 6 -0.000000229 0.000000455 0.000000257 21 6 -0.000000021 -0.000000043 -0.000000150 22 6 0.000000006 -0.000000225 -0.000000047 23 6 -0.000000008 -0.000000222 -0.000000137 24 6 0.000000634 -0.000000235 0.000000060 25 6 0.000001157 -0.000000254 0.000000230 26 6 0.000001178 -0.000000336 0.000000211 27 6 0.000001721 -0.000000421 0.000000321 28 6 0.000002262 -0.000000333 0.000000606 29 6 0.000002285 -0.000000255 0.000000630 30 6 0.000001713 -0.000000203 0.000000469 31 6 0.000002839 -0.000000360 0.000000810 32 1 -0.000001772 -0.000000116 -0.000000784 33 1 -0.000001952 -0.000000386 -0.000001103 34 1 -0.000001577 0.000000817 0.000000087 35 1 -0.000000742 0.000001530 0.000001062 36 1 0.000000360 -0.000000100 0.000000040 37 1 -0.000000114 -0.000000239 -0.000000235 38 1 0.000000754 -0.000000362 -0.000000013 39 1 0.000001729 -0.000000434 0.000000304 40 1 0.000002691 -0.000000230 0.000000839 41 1 0.000001720 -0.000000166 0.000000522 42 1 -0.000000242 -0.000000644 -0.000000649 43 1 -0.000000705 -0.000000827 -0.000000969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003288 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000028 Search for a local minimum. Step number 38 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 38 DE= 8.50D-11 DEPred=-5.80D-12 R=-1.47D+01 Trust test=-1.47D+01 RLast= 9.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00102 0.00380 0.00556 0.00636 0.01136 Eigenvalues --- 0.01186 0.01378 0.01521 0.01611 0.01840 Eigenvalues --- 0.01853 0.01881 0.01942 0.02075 0.02118 Eigenvalues --- 0.02123 0.02153 0.02183 0.02188 0.02224 Eigenvalues --- 0.02226 0.02240 0.02253 0.02258 0.02259 Eigenvalues --- 0.02303 0.02359 0.02464 0.02494 0.02524 Eigenvalues --- 0.02612 0.03555 0.03671 0.04739 0.05328 Eigenvalues --- 0.05565 0.06448 0.06486 0.07018 0.07507 Eigenvalues --- 0.07934 0.08219 0.09250 0.12141 0.12801 Eigenvalues --- 0.15593 0.15819 0.15911 0.15981 0.15998 Eigenvalues --- 0.16002 0.16008 0.16018 0.16074 0.16120 Eigenvalues --- 0.16155 0.16908 0.19868 0.21839 0.22052 Eigenvalues --- 0.22737 0.23006 0.23353 0.23648 0.23834 Eigenvalues --- 0.23963 0.24271 0.24852 0.24892 0.25001 Eigenvalues --- 0.25171 0.25738 0.25840 0.25944 0.26701 Eigenvalues --- 0.27998 0.29209 0.33089 0.33682 0.34872 Eigenvalues --- 0.34894 0.35428 0.35502 0.35802 0.35862 Eigenvalues --- 0.35876 0.35913 0.35954 0.36078 0.36188 Eigenvalues --- 0.36320 0.36452 0.36873 0.38887 0.40746 Eigenvalues --- 0.41072 0.41388 0.42106 0.42331 0.42967 Eigenvalues --- 0.43828 0.45215 0.45260 0.46203 0.46530 Eigenvalues --- 0.46939 0.47264 0.47343 0.48071 0.49593 Eigenvalues --- 0.50319 0.52160 0.52365 0.52606 0.53836 Eigenvalues --- 0.54419 0.54682 0.55600 0.56228 0.57165 Eigenvalues --- 0.60803 0.67238 1.28827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.27779906D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02317190D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004478 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 -0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 -0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 -0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 -0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 -0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 -0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 -0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 -0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 -0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 -0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 -0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 -0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00001 0.00001 3.13432 D5 -2.85222 -0.00000 0.00000 -0.00000 -0.00000 -2.85222 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02519 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44910 -0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09302 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96714 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00001 -0.00001 2.22212 D50 -0.90182 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12906 0.00000 0.00000 -0.00001 -0.00001 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00001 -0.00001 0.00169 D79 -3.07764 -0.00000 0.00000 -0.00007 -0.00007 -3.07771 D80 0.06463 -0.00000 0.00000 -0.00007 -0.00007 0.06457 D81 0.07537 -0.00000 0.00000 -0.00007 -0.00007 0.07530 D82 -3.06554 -0.00000 0.00000 -0.00007 -0.00007 -3.06561 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00872 -0.00000 0.00000 -0.00001 -0.00001 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00001 -0.00001 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 0.00000 0.00000 0.00001 0.00001 3.13533 D94 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.184066D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233984 5.336063 7.763116 2 9 0 -0.209406 7.358263 1.454111 3 9 0 3.029546 10.099841 4.840811 4 8 0 2.783140 5.893664 5.091164 5 1 0 1.838054 5.707567 5.036014 6 7 0 4.851969 6.240119 1.504165 7 7 0 4.808759 8.241243 2.550048 8 7 0 4.710841 7.232911 3.444441 9 7 0 1.916312 7.709220 8.767770 10 7 0 -0.156719 9.187812 15.911221 11 6 0 4.895021 7.593337 1.406762 12 6 0 4.725926 6.052030 2.801493 13 6 0 4.463372 7.507986 4.834620 14 6 0 2.973947 7.286569 5.178664 15 6 0 2.074388 8.054476 4.161654 16 6 0 1.282075 7.344777 3.260267 17 6 0 0.549349 8.050797 2.323645 18 6 0 0.525391 9.443956 2.303937 19 6 0 1.347029 10.131581 3.171370 20 6 0 2.119876 9.440127 4.055792 21 6 0 2.621987 7.813804 6.505054 22 6 0 2.249862 7.098282 7.625131 23 6 0 1.780215 5.496556 9.376804 24 6 0 1.658580 6.838348 9.749278 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069373 6.441027 12.146905 27 6 0 0.701788 6.917129 13.391351 28 6 0 0.532257 8.290733 13.584709 29 6 0 0.734623 9.179574 12.524850 30 6 0 1.101648 8.693343 11.284923 31 6 0 0.152067 8.786249 14.868937 32 1 0 4.999113 8.114566 0.469849 33 1 0 4.645950 5.110886 3.316836 34 1 0 1.267085 6.266240 3.226292 35 1 0 -0.180107 9.936440 1.642550 36 1 0 2.637968 8.887359 6.627330 37 1 0 1.614070 4.623521 9.985539 38 1 0 1.201853 5.376796 12.016258 39 1 0 0.546970 6.233938 14.213243 40 1 0 0.602821 10.240442 12.678934 41 1 0 1.259928 9.370021 10.458575 42 1 0 4.745250 8.537402 5.020324 43 1 0 5.057018 6.840067 5.455602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061373 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784209 4.932397 4.220820 0.000000 5 H 2.780623 4.443750 4.555198 0.964812 0.000000 6 N 6.844387 5.183653 5.417738 4.155315 4.673462 7 N 6.499662 5.211786 3.444936 4.008931 4.628674 8 N 5.327646 5.309044 3.604981 2.867283 3.621144 9 N 2.596559 7.624399 4.730261 4.191070 4.235416 10 N 9.324326 14.572511 11.555867 11.686224 11.591435 11 C 7.251182 5.110056 4.642764 4.574249 5.106138 12 C 5.598222 5.280074 4.839556 3.007007 3.667635 13 C 4.273583 5.769325 2.962027 2.344149 3.189729 14 C 3.321357 4.900120 2.834032 1.408633 1.950346 15 C 4.515060 3.609878 2.357350 2.456711 2.515619 16 C 5.021625 2.342412 3.625211 2.776889 2.478477 17 C 6.308377 1.345883 4.084860 4.159592 3.808993 18 C 7.042493 2.369018 3.624460 5.046845 4.811230 19 C 6.698344 3.614244 2.370423 4.869083 4.825961 20 C 5.531782 4.065520 1.370758 3.753574 3.869401 21 C 2.805792 5.808298 2.856881 2.389977 2.684933 22 C 1.767684 6.648088 4.167697 2.855955 2.967693 23 C 1.683940 8.378163 6.582271 4.419306 4.346301 24 C 2.555932 8.518772 6.050613 4.884167 4.850333 25 C 3.983919 9.739917 7.053200 6.339976 6.281830 26 C 4.668498 10.807981 8.402869 7.281489 7.189827 27 C 6.043543 11.980091 9.415935 8.618155 8.518556 28 C 6.746621 12.188969 9.271735 9.107838 9.025411 29 C 6.300378 11.259202 8.072051 8.381725 8.327968 30 C 4.995661 10.007305 6.871797 7.002019 6.964626 31 C 8.168895 13.495457 10.515166 10.530643 10.440652 32 H 8.279961 5.354385 5.189010 5.585651 6.052751 33 H 5.063368 5.665239 5.461221 2.689060 3.346025 34 H 4.731057 2.552091 4.517681 2.432074 1.978184 35 H 8.028240 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142710 7.646036 5.189883 5.071797 38 H 4.376776 10.838672 8.782634 7.122117 7.016978 39 H 6.727283 12.830887 10.437953 9.398328 9.282538 40 H 7.132944 11.617371 8.206395 9.012354 8.971454 41 H 4.948444 9.342724 5.934935 6.573761 6.569016 42 H 4.906928 6.217464 2.327462 3.293060 4.057093 43 H 3.944131 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970966 6.878181 6.031094 0.000000 10 N 15.535093 14.285409 13.525361 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799756 14.336608 13 C 3.584748 2.424092 1.438577 4.690169 12.118505 14 C 4.257225 3.344781 2.455037 3.765490 11.340352 15 C 4.250775 3.179455 2.853111 4.621742 12.013103 16 C 4.128959 3.707501 3.435531 5.555868 12.865207 17 C 4.739477 4.269673 4.386700 6.596364 13.653335 18 C 5.442746 4.455821 4.869031 6.835577 13.626778 19 C 5.496149 3.992868 4.448830 6.124673 12.862961 20 C 4.920892 3.306762 3.458128 5.023965 12.074675 21 C 5.697208 4.539465 3.750746 2.372510 9.903792 22 C 6.706238 5.797480 4.853114 1.337956 8.877898 23 C 8.483337 7.956757 6.840792 2.298984 7.750851 24 C 8.862138 7.982521 7.015906 1.337236 6.839945 25 C 10.280804 9.280531 8.375350 2.432201 5.372172 26 C 11.296739 10.455786 9.466798 3.707313 4.818527 27 C 12.609025 11.668519 10.729084 4.845613 3.498969 28 C 12.992477 11.834469 11.018375 5.045459 2.586909 29 C 12.126352 10.815531 10.102160 4.204043 3.501724 30 C 10.758552 9.499742 8.753987 2.822806 4.819816 31 C 14.394060 13.180927 12.398161 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314731 33 H 2.145550 3.227011 2.126848 6.626836 14.082099 34 H 3.977159 4.111131 3.583503 5.762957 13.094665 35 H 6.245296 5.346591 5.871733 7.753983 14.288316 36 H 6.177094 4.664121 4.143040 2.547604 9.700061 37 H 9.221230 8.864563 7.693171 3.331043 7.686492 38 H 11.161217 10.527296 9.446386 4.062429 5.616075 39 H 13.418409 12.578642 11.588912 5.805577 3.479034 40 H 12.606875 11.148141 10.544996 4.840407 3.483190 41 H 10.143002 8.741461 8.103957 2.459252 5.636616 42 H 4.201460 2.488776 2.046042 4.767823 11.960936 43 H 4.001979 3.235301 2.078205 4.646495 11.917002 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969640 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706991 3.553291 2.558529 1.394249 17 C 4.464842 4.654804 4.681796 3.822807 2.388312 18 C 4.829429 5.421921 5.065574 4.349001 2.789473 19 C 4.705823 5.310037 4.400142 3.843200 2.413313 20 C 4.257866 4.454656 3.135557 2.574508 1.390433 21 C 5.586400 4.609422 2.504910 1.470089 2.418535 22 C 6.775696 5.522049 3.585309 2.558310 3.597329 23 C 8.810226 7.226375 5.645939 4.717364 5.816123 24 C 8.980096 7.635353 5.698170 4.777196 5.733533 25 C 10.333737 9.060111 7.016696 6.142638 7.003920 26 C 11.459236 10.042830 8.131861 7.273152 8.208381 27 C 12.714984 11.361654 9.365697 8.529210 9.400261 28 C 12.954631 11.784583 9.624470 8.810890 9.551333 29 C 11.976516 10.966116 8.708468 7.909772 8.544230 30 C 10.638503 9.595859 7.369713 6.539948 7.217710 31 C 14.323016 13.191639 10.995855 10.203599 10.903060 32 H 1.077182 3.124939 4.439164 5.192284 4.710313 33 H 3.142129 1.075976 2.843078 3.315960 3.998921 34 H 4.270105 3.491406 3.787467 2.786792 2.173575 35 H 5.594877 6.364035 6.135845 5.428994 3.869163 36 H 5.832933 5.199586 2.906644 2.184959 2.662870 37 H 9.652971 7.958317 6.555199 5.661019 6.775027 38 H 11.450500 9.888728 8.170399 7.317120 8.344226 39 H 13.592626 12.154210 10.243046 9.413919 10.328689 40 H 12.348765 11.493765 9.159882 8.402479 8.915605 41 H 9.914929 9.036211 6.734842 5.929258 6.484229 42 H 3.737849 3.331765 1.083346 2.174205 2.846759 43 H 4.121501 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541750 4.672919 4.970161 4.255709 2.982604 22 C 4.477657 5.648431 6.065566 5.463698 4.270986 23 C 6.409064 7.601726 8.196463 7.757482 6.631765 24 C 6.519623 7.605290 7.969091 7.362833 6.276769 25 C 7.820441 8.817032 9.060646 8.394182 7.386405 26 C 8.935007 9.967860 10.305219 9.708631 8.692772 27 C 10.156696 11.126659 11.373070 10.732988 9.773902 28 C 10.394766 11.263632 11.339567 10.606140 9.728407 29 C 9.460374 10.265137 10.226472 9.421727 8.585555 30 C 8.139182 9.001244 9.030703 8.243693 7.338584 31 C 11.752275 12.573108 12.587739 11.835156 11.010174 32 H 4.711197 4.820895 5.014514 4.970341 4.786032 33 H 4.038456 5.139226 6.064690 6.009278 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844018 3.893363 2.680818 37 H 7.262557 8.460760 9.133938 8.766010 7.656203 38 H 8.974785 10.075852 10.551236 10.042963 8.984568 39 H 11.033677 12.027615 12.334352 11.736894 10.766963 40 H 9.877122 10.584394 10.405813 9.537267 8.792073 41 H 7.477817 8.271781 8.187987 7.327409 6.460655 42 H 4.063710 5.011432 5.099786 4.184249 2.939017 43 H 4.395956 5.620864 6.103187 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796046 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719320 3.011774 2.500730 1.397178 27 C 7.205017 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253065 2.785265 29 C 6.454875 5.534887 4.956619 3.746843 2.414286 30 C 5.092364 4.154118 3.784285 2.471717 1.397916 31 C 8.775004 7.728046 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825942 9.944631 11.274391 33 H 4.644020 5.315297 6.714492 7.299645 8.749062 34 H 3.870529 4.583441 6.219688 6.559720 7.924872 35 H 6.000105 7.053451 9.130943 8.871188 9.900857 36 H 1.080614 2.084953 4.448921 3.860596 4.914488 37 H 4.827793 3.478534 1.077196 2.227838 2.931298 38 H 6.191055 4.831546 2.704729 2.735679 2.158688 39 H 8.137435 6.859311 5.045371 4.639825 3.394118 40 H 6.934148 6.174694 5.898709 4.612131 3.394926 41 H 4.461765 3.764196 4.055201 2.659209 2.141463 42 H 2.690030 3.883690 6.084168 5.897230 7.090288 43 H 2.824692 3.557198 5.283776 5.475859 6.797076 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422923 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433713 13.669896 13.855807 12.831335 11.510475 33 H 9.619320 10.968809 11.509262 10.800010 9.427963 34 H 8.924516 10.201551 10.579951 9.758802 8.417823 35 H 11.140943 12.162578 12.076050 10.946873 9.806301 36 H 6.237848 7.306338 7.293497 6.203938 4.908268 37 H 2.876027 4.206240 5.250980 5.289532 4.302839 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288247 9.436576 9.547714 8.533196 7.248818 43 H 7.799621 9.052628 9.415958 8.609916 7.284268 31 32 33 34 35 31 C 0.000000 32 H 15.207851 0.000000 33 H 12.928817 4.153570 0.000000 34 H 11.964318 4.994228 3.572081 0.000000 35 H 13.280459 5.614158 7.027092 4.251232 0.000000 36 H 8.608949 6.639788 5.408614 4.507400 5.821525 37 H 6.581287 10.686171 7.341759 6.964650 10.052445 38 H 4.567735 12.459299 9.360153 8.835094 11.415516 39 H 2.664615 14.568432 11.695921 11.010573 13.124766 40 H 2.667203 13.149467 11.415258 10.275601 11.068295 41 H 4.584696 10.739288 8.978297 7.870161 8.950801 42 H 10.869887 4.577123 3.827890 4.524860 6.133988 43 H 10.791526 5.146400 2.780893 4.434264 7.180138 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589919 2.204806 0.000000 39 H 8.304155 4.648186 2.447511 0.000000 40 H 6.526451 6.310849 4.945001 4.290606 0.000000 41 H 4.100048 4.783141 4.286676 4.943769 2.473745 42 H 2.673121 7.055219 8.455069 10.365388 8.872112 43 H 3.378780 6.106333 7.748914 9.869357 9.142152 41 42 43 41 H 0.000000 42 H 6.512703 0.000000 43 H 6.771137 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356215 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709821001 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357699089 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= 0.000066 -0.000037 0.000021 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 3368 2672. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2174. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2431 2207. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 A.U. after 5 cycles NFock= 5 Conv=0.76D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000578 -0.000000170 -0.000000379 2 9 -0.000001723 0.000001609 0.000000718 3 9 0.000000282 0.000000020 0.000000103 4 8 -0.000001144 -0.000000000 -0.000000403 5 1 -0.000001202 0.000000391 -0.000000152 6 7 -0.000002171 -0.000000240 -0.000000951 7 7 -0.000001155 -0.000000322 -0.000000735 8 7 -0.000001158 -0.000000441 -0.000000783 9 7 0.000000602 -0.000000191 0.000000068 10 7 0.000003285 -0.000000406 0.000000941 11 6 -0.000001586 -0.000000175 -0.000000811 12 6 -0.000001776 -0.000000355 -0.000001056 13 6 -0.000000647 -0.000000536 -0.000000719 14 6 -0.000000607 -0.000000068 -0.000000251 15 6 -0.000000683 0.000000496 0.000000065 16 6 -0.000001232 0.000000793 0.000000202 17 6 -0.000001261 0.000001148 0.000000502 18 6 -0.000000725 0.000001238 0.000000753 19 6 -0.000000171 0.000000714 0.000000665 20 6 -0.000000300 0.000000438 0.000000194 21 6 -0.000000051 -0.000000164 -0.000000056 22 6 0.000000109 -0.000000025 -0.000000137 23 6 0.000000035 -0.000000188 -0.000000114 24 6 0.000000537 -0.000000221 0.000000024 25 6 0.000001187 -0.000000273 0.000000265 26 6 0.000001184 -0.000000327 0.000000173 27 6 0.000001748 -0.000000328 0.000000369 28 6 0.000002261 -0.000000326 0.000000604 29 6 0.000002237 -0.000000293 0.000000663 30 6 0.000001711 -0.000000207 0.000000496 31 6 0.000002860 -0.000000419 0.000000707 32 1 -0.000001769 -0.000000115 -0.000000785 33 1 -0.000001966 -0.000000377 -0.000001085 34 1 -0.000001573 0.000000828 0.000000103 35 1 -0.000000782 0.000001542 0.000001017 36 1 0.000000379 -0.000000133 0.000000025 37 1 -0.000000106 -0.000000233 -0.000000223 38 1 0.000000791 -0.000000368 -0.000000018 39 1 0.000001745 -0.000000427 0.000000303 40 1 0.000002677 -0.000000253 0.000000832 41 1 0.000001689 -0.000000173 0.000000506 42 1 -0.000000244 -0.000000653 -0.000000650 43 1 -0.000000706 -0.000000808 -0.000000987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003285 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000025 Search for a local minimum. Step number 39 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 39 DE= -6.82D-12 DEPred=-1.18D-11 R= 5.76D-01 Trust test= 5.76D-01 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00106 0.00390 0.00557 0.00636 0.01129 Eigenvalues --- 0.01183 0.01372 0.01521 0.01611 0.01840 Eigenvalues --- 0.01859 0.01882 0.01930 0.02075 0.02119 Eigenvalues --- 0.02123 0.02156 0.02183 0.02188 0.02224 Eigenvalues --- 0.02226 0.02241 0.02253 0.02257 0.02259 Eigenvalues --- 0.02303 0.02359 0.02465 0.02494 0.02523 Eigenvalues --- 0.02613 0.03555 0.03669 0.04746 0.05330 Eigenvalues --- 0.05564 0.06446 0.06486 0.07019 0.07503 Eigenvalues --- 0.07938 0.08220 0.09249 0.12148 0.12802 Eigenvalues --- 0.15593 0.15813 0.15908 0.15981 0.15998 Eigenvalues --- 0.16002 0.16008 0.16018 0.16072 0.16121 Eigenvalues --- 0.16155 0.16903 0.19856 0.21816 0.22052 Eigenvalues --- 0.22725 0.23006 0.23347 0.23646 0.23832 Eigenvalues --- 0.23964 0.24279 0.24859 0.24892 0.25000 Eigenvalues --- 0.25172 0.25748 0.25839 0.25945 0.26715 Eigenvalues --- 0.28004 0.29209 0.33092 0.33695 0.34862 Eigenvalues --- 0.34894 0.35425 0.35504 0.35802 0.35862 Eigenvalues --- 0.35876 0.35912 0.35953 0.36079 0.36191 Eigenvalues --- 0.36321 0.36453 0.36872 0.38863 0.40751 Eigenvalues --- 0.41057 0.41375 0.42113 0.42334 0.42967 Eigenvalues --- 0.43831 0.45205 0.45245 0.46204 0.46525 Eigenvalues --- 0.46940 0.47264 0.47347 0.48088 0.49620 Eigenvalues --- 0.50333 0.52168 0.52375 0.52610 0.53833 Eigenvalues --- 0.54420 0.54676 0.55589 0.56238 0.57167 Eigenvalues --- 0.60792 0.67218 1.28823 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.19935521D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.05525440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003998 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 -0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91886 -0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 -0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 -0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 -0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 -0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 -0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 -0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 -0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13431 D5 -2.85222 0.00000 0.00000 0.00000 0.00000 -2.85222 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 0.00000 0.00000 3.02519 D19 -0.11895 0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09302 D46 -3.03093 -0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90183 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00001 0.00001 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07771 0.00000 0.00000 0.00006 0.00006 -3.07764 D80 0.06457 0.00000 0.00000 0.00006 0.00006 0.06463 D81 0.07530 0.00000 0.00000 0.00007 0.00007 0.07536 D82 -3.06561 0.00000 0.00000 0.00006 0.00006 -3.06555 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00001 0.00001 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 -0.00000 0.00000 -0.00001 -0.00001 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.021398D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233961 5.336064 7.763112 2 9 0 -0.209398 7.358294 1.454098 3 9 0 3.029563 10.099840 4.840816 4 8 0 2.783121 5.893664 5.091162 5 1 0 1.838033 5.707576 5.036008 6 7 0 4.851963 6.240103 1.504169 7 7 0 4.808770 8.241226 2.550054 8 7 0 4.710838 7.232896 3.444445 9 7 0 1.916306 7.709221 8.767770 10 7 0 -0.156708 9.187806 15.911228 11 6 0 4.895030 7.593321 1.406767 12 6 0 4.725913 6.052014 2.801496 13 6 0 4.463368 7.507972 4.834623 14 6 0 2.973940 7.286567 5.178663 15 6 0 2.074391 8.054484 4.161651 16 6 0 1.282075 7.344793 3.260260 17 6 0 0.549359 8.050820 2.323636 18 6 0 0.525413 9.443980 2.303929 19 6 0 1.347054 10.131596 3.171367 20 6 0 2.119891 9.440135 4.055791 21 6 0 2.621982 7.813803 6.505053 22 6 0 2.249851 7.098283 7.625129 23 6 0 1.780198 5.496557 9.376802 24 6 0 1.658572 6.838350 9.749277 25 6 0 1.271824 7.320941 11.080665 26 6 0 1.069441 6.441032 12.146923 27 6 0 0.701861 6.917132 13.391370 28 6 0 0.532261 8.290730 13.584712 29 6 0 0.734556 9.179566 12.524836 30 6 0 1.101578 8.693337 11.284908 31 6 0 0.152075 8.786244 14.868942 32 1 0 4.999132 8.114549 0.469855 33 1 0 4.645926 5.110871 3.316838 34 1 0 1.267076 6.266256 3.226284 35 1 0 -0.180077 9.936471 1.642539 36 1 0 2.637970 8.887358 6.627331 37 1 0 1.614044 4.623523 9.985535 38 1 0 1.201980 5.376806 12.016288 39 1 0 0.547098 6.233945 14.213276 40 1 0 0.602701 10.240430 12.678908 41 1 0 1.259805 9.370011 10.458547 42 1 0 4.745254 8.537386 5.020328 43 1 0 5.057007 6.840048 5.455608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061379 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932398 4.220820 0.000000 5 H 2.780625 4.443751 4.555198 0.964812 0.000000 6 N 6.844383 5.183651 5.417741 4.155315 4.673462 7 N 6.499661 5.211785 3.444940 4.008932 4.628675 8 N 5.327642 5.309042 3.604983 2.867283 3.621144 9 N 2.596559 7.624406 4.730261 4.191070 4.235417 10 N 9.324324 14.572526 11.555871 11.686223 11.591437 11 C 7.251180 5.110056 4.642768 4.574249 5.106139 12 C 5.598218 5.280071 4.839558 3.007006 3.667633 13 C 4.273580 5.769324 2.962028 2.344149 3.189728 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515063 3.609878 2.357350 2.456711 2.515620 16 C 5.021629 2.342412 3.625211 2.776890 2.478478 17 C 6.308382 1.345883 4.084861 4.159593 3.808994 18 C 7.042499 2.369018 3.624460 5.046846 4.811231 19 C 6.698348 3.614244 2.370423 4.869083 4.825962 20 C 5.531785 4.065520 1.370758 3.753575 3.869401 21 C 2.805792 5.808300 2.856881 2.389977 2.684933 22 C 1.767684 6.648093 4.167697 2.855954 2.967694 23 C 1.683940 8.378174 6.582271 4.419305 4.346305 24 C 2.555932 8.518782 6.050613 4.884166 4.850336 25 C 3.983919 9.739929 7.053201 6.339976 6.281833 26 C 4.668497 10.808021 8.402866 7.281489 7.189840 27 C 6.043542 11.980129 9.415934 8.618155 8.518567 28 C 6.746619 12.188983 9.271738 9.107837 9.025413 29 C 6.300377 11.259189 8.072059 8.381724 8.327961 30 C 4.995661 10.007288 6.871805 7.002017 6.964617 31 C 8.168893 13.495471 10.515170 10.530642 10.440654 32 H 8.279960 5.354385 5.189015 5.585652 6.052753 33 H 5.063362 5.665235 5.461222 2.689057 3.346022 34 H 4.731060 2.552091 4.517681 2.432074 1.978185 35 H 8.028246 2.585220 4.534032 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142721 7.646037 5.189884 5.071801 38 H 4.376775 10.838734 8.782626 7.122115 7.017000 39 H 6.727281 12.830942 10.437949 9.398328 9.282555 40 H 7.132943 11.617339 8.206407 9.012353 8.971440 41 H 4.948443 9.342680 5.934947 6.573759 6.568996 42 H 4.906925 6.217462 2.327463 3.293060 4.057093 43 H 3.944126 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441562 12 C 1.316937 2.205162 1.344653 6.799754 14.336605 13 C 3.584748 2.424092 1.438577 4.690167 12.118503 14 C 4.257225 3.344782 2.455037 3.765490 11.340353 15 C 4.250775 3.179457 2.853111 4.621745 12.013109 16 C 4.128958 3.707501 3.435529 5.555873 12.865216 17 C 4.739475 4.269672 4.386698 6.596370 13.653348 18 C 5.442745 4.455821 4.869030 6.835584 13.626794 19 C 5.496149 3.992870 4.448829 6.124678 12.862974 20 C 4.920893 3.306765 3.458129 5.023968 12.074683 21 C 5.697209 4.539466 3.750746 2.372510 9.903794 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483333 7.956755 6.840788 2.298984 7.750848 24 C 8.862135 7.982520 7.015903 1.337236 6.839944 25 C 10.280801 9.280530 8.375346 2.432201 5.372172 26 C 11.296727 10.455773 9.466781 3.707312 4.818527 27 C 12.609015 11.668508 10.729069 4.845613 3.498969 28 C 12.992475 11.834470 11.018373 5.045460 2.586909 29 C 12.126359 10.815544 10.102170 4.204045 3.501724 30 C 10.758559 9.499755 8.753999 2.822809 4.819816 31 C 14.394059 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861348 16.314734 33 H 2.145550 3.227011 2.126848 6.626832 14.082093 34 H 3.977157 4.111130 3.583501 5.762961 13.094672 35 H 6.245294 5.346590 5.871731 7.753991 14.288336 36 H 6.177095 4.664124 4.143041 2.547604 9.700064 37 H 9.221227 8.864561 7.693167 3.331043 7.686487 38 H 11.161196 10.527271 9.446357 4.062425 5.616076 39 H 13.418394 12.578624 11.588889 5.805576 3.479034 40 H 12.606888 11.148162 10.545016 4.840411 3.483190 41 H 10.143017 8.741486 8.103982 2.459257 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960936 43 H 4.001980 3.235300 2.078205 4.646491 11.916996 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244041 3.200696 1.544597 0.000000 15 C 3.969642 3.590331 2.541413 1.559871 0.000000 16 C 4.068249 3.706989 3.553291 2.558529 1.394249 17 C 4.464842 4.654802 4.681795 3.822807 2.388312 18 C 4.829430 5.421919 5.065573 4.349001 2.789473 19 C 4.705825 5.310036 4.400141 3.843200 2.413313 20 C 4.257869 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522046 3.585307 2.558310 3.597331 23 C 8.810224 7.226369 5.645935 4.717364 5.816127 24 C 8.980095 7.635349 5.698165 4.777195 5.733537 25 C 10.333737 9.060107 7.016692 6.142638 7.003924 26 C 11.459225 10.042815 8.131840 7.273149 8.208393 27 C 12.714976 11.361640 9.365679 8.529207 9.400273 28 C 12.954632 11.784580 9.624467 8.810891 9.551338 29 C 11.976526 10.966123 8.708481 7.909775 8.544228 30 C 10.638514 9.595867 7.369728 6.539951 7.217706 31 C 14.323018 13.191636 10.995853 10.203600 10.903066 32 H 1.077182 3.124939 4.439164 5.192285 4.710315 33 H 3.142129 1.075976 2.843078 3.315959 3.998919 34 H 4.270104 3.491403 3.787466 2.786791 2.173575 35 H 5.594877 6.364033 6.135844 5.428995 3.869163 36 H 5.832936 5.199586 2.906645 2.184959 2.662871 37 H 9.652970 7.958312 6.555196 5.661019 6.775031 38 H 11.450480 9.888701 8.170363 7.317113 8.344243 39 H 13.592611 12.154189 10.243019 9.413915 10.328705 40 H 12.348783 11.493780 9.159906 8.402485 8.915599 41 H 9.914949 9.036229 6.734874 5.929264 6.484216 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672921 4.970163 4.255710 2.982605 22 C 4.477660 5.648436 6.065571 5.463701 4.270988 23 C 6.409071 7.601735 8.196472 7.757488 6.631768 24 C 6.519630 7.605299 7.969100 7.362840 6.276773 25 C 7.820448 8.817042 9.060658 8.394191 7.386410 26 C 8.935031 9.967892 10.305251 9.708653 8.692783 27 C 10.156719 11.126690 11.373102 10.733011 9.773914 28 C 10.394774 11.263644 11.339581 10.606151 9.728414 29 C 9.460367 10.265128 10.226465 9.421725 8.585556 30 C 8.139172 9.001231 9.030692 8.243688 7.338583 31 C 11.752284 12.573121 12.587754 11.835169 11.010182 32 H 4.711199 4.820896 5.014516 4.970344 4.786036 33 H 4.038453 5.139223 6.064688 6.009276 5.066500 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262564 8.460769 9.133947 8.766017 7.656206 38 H 8.974821 10.075901 10.551283 10.042993 8.984582 39 H 11.033709 12.027659 12.334397 11.736924 10.766979 40 H 9.877104 10.584370 10.405791 9.537256 8.792069 41 H 7.477790 8.271745 8.187954 7.327388 6.460646 42 H 4.063708 5.011430 5.099784 4.184248 2.939016 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547542 1.468014 0.000000 26 C 6.010456 4.719318 3.011774 2.500729 1.397178 27 C 7.205015 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203005 4.253064 2.785264 29 C 6.454880 5.534888 4.956616 3.746843 2.414285 30 C 5.092369 4.154120 3.784283 2.471717 1.397916 31 C 8.775005 7.728047 6.605788 5.681092 4.213311 32 H 6.493451 7.732353 9.825941 9.944631 11.274392 33 H 4.644018 5.315294 6.714485 7.299639 8.749056 34 H 3.870530 4.583444 6.219695 6.559725 7.924878 35 H 6.000107 7.053456 9.130954 8.871199 9.900870 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077197 2.227837 2.931295 38 H 6.191048 4.831542 2.704730 2.735677 2.158687 39 H 8.137432 6.859310 5.045370 4.639825 3.394118 40 H 6.934154 6.174696 5.898706 4.612131 3.394926 41 H 4.461774 3.764200 4.055198 2.659209 2.141463 42 H 2.690030 3.883689 6.084164 5.897226 7.090284 43 H 2.824691 3.557194 5.283768 5.475852 6.797068 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447206 3.708839 32 H 12.433706 13.669890 13.855809 12.831345 11.510485 33 H 9.619302 10.968793 11.509256 10.800015 9.427969 34 H 8.924540 10.201573 10.579957 9.758793 8.417811 35 H 11.140982 12.162617 12.076067 10.946865 9.806289 36 H 6.237844 7.306335 7.293499 6.203945 4.908275 37 H 2.876026 4.206237 5.250975 5.289525 4.302834 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288224 9.436556 9.547713 8.533213 7.248838 43 H 7.799589 9.052600 9.415951 8.609931 7.284287 31 32 33 34 35 31 C 0.000000 32 H 15.207854 0.000000 33 H 12.928812 4.153570 0.000000 34 H 11.964325 4.994229 3.572078 0.000000 35 H 13.280477 5.614159 7.027090 4.251232 0.000000 36 H 8.608952 6.639791 5.408614 4.507400 5.821527 37 H 6.581281 10.686171 7.341753 6.964656 10.052456 38 H 4.567735 12.459282 9.360124 8.835131 11.415573 39 H 2.664615 14.568421 11.695898 11.010605 13.124820 40 H 2.667203 13.149484 11.415270 10.275581 11.068269 41 H 4.584696 10.739307 8.978312 7.870132 8.950761 42 H 10.869886 4.577122 3.827890 4.524859 6.133986 43 H 10.791520 5.146400 2.780895 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523247 0.000000 38 H 6.589910 2.204811 0.000000 39 H 8.304150 4.648185 2.447512 0.000000 40 H 6.526462 6.310841 4.945002 4.290606 0.000000 41 H 4.100062 4.783135 4.286676 4.943769 2.473746 42 H 2.673122 7.055216 8.455029 10.365358 8.872145 43 H 3.378780 6.106326 7.748861 9.869316 9.142183 41 42 43 41 H 0.000000 42 H 6.512745 0.000000 43 H 6.771178 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356219 0.0584773 0.0557155 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7707928130 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7355806226 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2227. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 933 570. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2227. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1928 1813. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000509 -0.000000131 -0.000000314 2 9 -0.000001760 0.000001556 0.000000667 3 9 0.000000273 -0.000000017 0.000000106 4 8 -0.000001154 0.000000091 -0.000000446 5 1 -0.000001254 0.000000347 -0.000000152 6 7 -0.000002101 -0.000000191 -0.000001016 7 7 -0.000001087 -0.000000325 -0.000000688 8 7 -0.000001162 -0.000000377 -0.000000831 9 7 0.000000592 -0.000000157 0.000000143 10 7 0.000003288 -0.000000424 0.000000905 11 6 -0.000001687 -0.000000266 -0.000000810 12 6 -0.000001794 -0.000000335 -0.000000999 13 6 -0.000000643 -0.000000500 -0.000000728 14 6 -0.000000657 -0.000000072 -0.000000338 15 6 -0.000000668 0.000000367 0.000000090 16 6 -0.000001143 0.000000794 0.000000289 17 6 -0.000001197 0.000001241 0.000000585 18 6 -0.000000771 0.000001202 0.000000745 19 6 -0.000000279 0.000000855 0.000000546 20 6 -0.000000209 0.000000331 0.000000283 21 6 -0.000000043 -0.000000049 -0.000000087 22 6 0.000000008 -0.000000202 -0.000000078 23 6 0.000000007 -0.000000216 -0.000000184 24 6 0.000000664 -0.000000191 0.000000016 25 6 0.000001147 -0.000000257 0.000000214 26 6 0.000001183 -0.000000337 0.000000186 27 6 0.000001710 -0.000000422 0.000000327 28 6 0.000002264 -0.000000336 0.000000604 29 6 0.000002293 -0.000000251 0.000000631 30 6 0.000001718 -0.000000223 0.000000458 31 6 0.000002838 -0.000000356 0.000000821 32 1 -0.000001772 -0.000000117 -0.000000782 33 1 -0.000001952 -0.000000385 -0.000001102 34 1 -0.000001580 0.000000816 0.000000083 35 1 -0.000000756 0.000001543 0.000001040 36 1 0.000000363 -0.000000134 0.000000032 37 1 -0.000000113 -0.000000213 -0.000000257 38 1 0.000000753 -0.000000350 -0.000000005 39 1 0.000001730 -0.000000433 0.000000306 40 1 0.000002689 -0.000000227 0.000000842 41 1 0.000001719 -0.000000169 0.000000529 42 1 -0.000000242 -0.000000655 -0.000000657 43 1 -0.000000706 -0.000000828 -0.000000973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003288 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000024 Search for a local minimum. Step number 40 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 40 DE= -1.05D-11 DEPred=-1.02D-11 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00102 0.00377 0.00555 0.00636 0.01135 Eigenvalues --- 0.01186 0.01378 0.01520 0.01611 0.01840 Eigenvalues --- 0.01851 0.01880 0.01944 0.02074 0.02118 Eigenvalues --- 0.02123 0.02152 0.02183 0.02188 0.02224 Eigenvalues --- 0.02226 0.02240 0.02253 0.02258 0.02259 Eigenvalues --- 0.02303 0.02359 0.02465 0.02494 0.02523 Eigenvalues --- 0.02614 0.03555 0.03672 0.04740 0.05331 Eigenvalues --- 0.05565 0.06449 0.06487 0.07022 0.07505 Eigenvalues --- 0.07935 0.08219 0.09252 0.12141 0.12802 Eigenvalues --- 0.15593 0.15806 0.15908 0.15981 0.15998 Eigenvalues --- 0.16002 0.16008 0.16018 0.16072 0.16121 Eigenvalues --- 0.16154 0.16907 0.19866 0.21836 0.22052 Eigenvalues --- 0.22727 0.23006 0.23355 0.23647 0.23828 Eigenvalues --- 0.23964 0.24277 0.24855 0.24893 0.25001 Eigenvalues --- 0.25181 0.25749 0.25833 0.25949 0.26715 Eigenvalues --- 0.28006 0.29235 0.33090 0.33682 0.34866 Eigenvalues --- 0.34893 0.35427 0.35504 0.35802 0.35863 Eigenvalues --- 0.35876 0.35914 0.35953 0.36079 0.36194 Eigenvalues --- 0.36322 0.36452 0.36884 0.38872 0.40753 Eigenvalues --- 0.41092 0.41397 0.42116 0.42334 0.42968 Eigenvalues --- 0.43840 0.45206 0.45248 0.46206 0.46532 Eigenvalues --- 0.46945 0.47264 0.47350 0.48097 0.49638 Eigenvalues --- 0.50327 0.52164 0.52368 0.52613 0.53833 Eigenvalues --- 0.54420 0.54677 0.55605 0.56254 0.57170 Eigenvalues --- 0.60813 0.67253 1.28823 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.25374984D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02382828D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004721 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 -0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 -0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 -0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 -0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 -0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 -0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 -0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 -0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 -0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 -0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 -0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 -0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 -0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 -0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08334 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00001 0.00001 3.13432 D5 -2.85222 -0.00000 0.00000 0.00000 0.00000 -2.85222 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02519 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09302 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90183 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08242 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 -0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 -0.00000 0.00000 0.00000 0.00000 3.13529 D77 -3.12907 0.00000 0.00000 -0.00001 -0.00001 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00001 -0.00001 0.00168 D79 -3.07764 -0.00000 0.00000 -0.00007 -0.00007 -3.07772 D80 0.06463 -0.00000 0.00000 -0.00007 -0.00007 0.06456 D81 0.07536 -0.00000 0.00000 -0.00008 -0.00008 0.07529 D82 -3.06555 -0.00000 0.00000 -0.00007 -0.00007 -3.06562 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00001 -0.00001 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00001 -0.00001 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 -0.00000 0.00000 0.00001 0.00001 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 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=-1.302560D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233987 5.336063 7.763117 2 9 0 -0.209409 7.358258 1.454115 3 9 0 3.029544 10.099841 4.840810 4 8 0 2.783144 5.893663 5.091165 5 1 0 1.838058 5.707565 5.036014 6 7 0 4.851970 6.240122 1.504164 7 7 0 4.808757 8.241245 2.550047 8 7 0 4.710841 7.232914 3.444440 9 7 0 1.916314 7.709220 8.767770 10 7 0 -0.156721 9.187813 15.911220 11 6 0 4.895020 7.593340 1.406761 12 6 0 4.725928 6.052033 2.801492 13 6 0 4.463374 7.507989 4.834619 14 6 0 2.973949 7.286569 5.178664 15 6 0 2.074388 8.054474 4.161654 16 6 0 1.282074 7.344774 3.260269 17 6 0 0.549346 8.050793 2.323648 18 6 0 0.525386 9.443952 2.303939 19 6 0 1.347025 10.131579 3.171371 20 6 0 2.119874 9.440126 4.055792 21 6 0 2.621989 7.813804 6.505054 22 6 0 2.249864 7.098282 7.625131 23 6 0 1.780217 5.496556 9.376805 24 6 0 1.658581 6.838348 9.749277 25 6 0 1.271827 7.320941 11.080664 26 6 0 1.069360 6.441026 12.146902 27 6 0 0.701775 6.917129 13.391347 28 6 0 0.532256 8.290734 13.584708 29 6 0 0.734635 9.179575 12.524852 30 6 0 1.101660 8.693344 11.284925 31 6 0 0.152065 8.786250 14.868935 32 1 0 4.999110 8.114569 0.469848 33 1 0 4.645955 5.110889 3.316835 34 1 0 1.267086 6.266237 3.226294 35 1 0 -0.180113 9.936435 1.642553 36 1 0 2.637969 8.887359 6.627330 37 1 0 1.614073 4.623520 9.985539 38 1 0 1.201830 5.376794 12.016252 39 1 0 0.546946 6.233937 14.213237 40 1 0 0.602842 10.240445 12.678938 41 1 0 1.259950 9.370022 10.458580 42 1 0 4.745250 8.537405 5.020322 43 1 0 5.057021 6.840070 5.455601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061371 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784209 4.932397 4.220820 0.000000 5 H 2.780622 4.443749 4.555198 0.964812 0.000000 6 N 6.844388 5.183655 5.417737 4.155316 4.673462 7 N 6.499663 5.211787 3.444934 4.008931 4.628674 8 N 5.327647 5.309046 3.604980 2.867283 3.621144 9 N 2.596559 7.624397 4.730261 4.191070 4.235416 10 N 9.324326 14.572506 11.555867 11.686224 11.591435 11 C 7.251183 5.110058 4.642762 4.574249 5.106138 12 C 5.598223 5.280075 4.839555 3.007007 3.667635 13 C 4.273584 5.769326 2.962027 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408633 1.950346 15 C 4.515059 3.609878 2.357350 2.456711 2.515619 16 C 5.021623 2.342412 3.625211 2.776889 2.478476 17 C 6.308375 1.345883 4.084860 4.159592 3.808993 18 C 7.042491 2.369018 3.624460 5.046845 4.811229 19 C 6.698343 3.614244 2.370423 4.869083 4.825961 20 C 5.531781 4.065520 1.370758 3.753574 3.869401 21 C 2.805791 5.808298 2.856882 2.389977 2.684933 22 C 1.767684 6.648086 4.167697 2.855955 2.967693 23 C 1.683940 8.378160 6.582271 4.419306 4.346301 24 C 2.555932 8.518769 6.050613 4.884167 4.850333 25 C 3.983919 9.739913 7.053200 6.339977 6.281830 26 C 4.668498 10.807972 8.402870 7.281490 7.189825 27 C 6.043544 11.980082 9.415935 8.618155 8.518554 28 C 6.746621 12.188965 9.271734 9.107838 9.025411 29 C 6.300378 11.259202 8.072050 8.381725 8.327970 30 C 4.995662 10.007307 6.871797 7.002019 6.964628 31 C 8.168895 13.495453 10.515165 10.530643 10.440652 32 H 8.279962 5.354387 5.189008 5.585651 6.052751 33 H 5.063370 5.665240 5.461220 2.689060 3.346025 34 H 4.731055 2.552090 4.517681 2.432074 1.978184 35 H 8.028237 2.585220 4.534032 6.084227 5.785493 36 H 3.750322 6.099825 2.194333 3.367951 3.644617 37 H 2.414782 9.142706 7.646037 5.189883 5.071796 38 H 4.376776 10.838660 8.782635 7.122117 7.016974 39 H 6.727283 12.830875 10.437954 9.398328 9.282535 40 H 7.132944 11.617375 8.206394 9.012354 8.971457 41 H 4.948444 9.342730 5.934933 6.573761 6.569020 42 H 4.906929 6.217465 2.327462 3.293060 4.057093 43 H 3.944133 6.634432 3.887767 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970966 6.878181 6.031095 0.000000 10 N 15.535093 14.285409 13.525362 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799756 14.336609 13 C 3.584748 2.424092 1.438577 4.690170 12.118506 14 C 4.257225 3.344780 2.455037 3.765490 11.340352 15 C 4.250775 3.179455 2.853111 4.621741 12.013101 16 C 4.128960 3.707502 3.435531 5.555867 12.865205 17 C 4.739478 4.269673 4.386701 6.596361 13.653331 18 C 5.442747 4.455821 4.869032 6.835575 13.626774 19 C 5.496149 3.992868 4.448830 6.124671 12.862958 20 C 4.920892 3.306762 3.458128 5.023964 12.074673 21 C 5.697209 4.539465 3.750746 2.372510 9.903792 22 C 6.706238 5.797480 4.853114 1.337956 8.877898 23 C 8.483338 7.956758 6.840793 2.298984 7.750851 24 C 8.862139 7.982522 7.015907 1.337236 6.839945 25 C 10.280805 9.280532 8.375350 2.432201 5.372172 26 C 11.296741 10.455788 9.466801 3.707314 4.818527 27 C 12.609027 11.668521 10.729087 4.845614 3.498969 28 C 12.992478 11.834469 11.018376 5.045459 2.586909 29 C 12.126351 10.815529 10.102158 4.204042 3.501724 30 C 10.758551 9.499740 8.753986 2.822805 4.819816 31 C 14.394061 13.180927 12.398161 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861346 16.314730 33 H 2.145550 3.227011 2.126848 6.626836 14.082100 34 H 3.977160 4.111132 3.583504 5.762956 13.094663 35 H 6.245297 5.346591 5.871734 7.753980 14.288311 36 H 6.177094 4.664121 4.143040 2.547603 9.700061 37 H 9.221231 8.864563 7.693172 3.331043 7.686493 38 H 11.161221 10.527300 9.446392 4.062429 5.616075 39 H 13.418413 12.578645 11.588916 5.805577 3.479034 40 H 12.606873 11.148137 10.544992 4.840407 3.483190 41 H 10.143000 8.741457 8.103953 2.459251 5.636616 42 H 4.201460 2.488776 2.046042 4.767823 11.960937 43 H 4.001979 3.235301 2.078205 4.646496 11.917004 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969640 3.590331 2.541413 1.559871 0.000000 16 C 4.068249 3.706992 3.553292 2.558529 1.394249 17 C 4.464843 4.654805 4.681797 3.822807 2.388312 18 C 4.829430 5.421921 5.065574 4.349001 2.789473 19 C 4.705824 5.310037 4.400142 3.843200 2.413313 20 C 4.257865 4.454656 3.135557 2.574508 1.390433 21 C 5.586400 4.609422 2.504910 1.470089 2.418535 22 C 6.775696 5.522049 3.585309 2.558310 3.597328 23 C 8.810227 7.226376 5.645940 4.717364 5.816122 24 C 8.980096 7.635354 5.698171 4.777196 5.733532 25 C 10.333737 9.060112 7.016697 6.142638 7.003918 26 C 11.459238 10.042833 8.131865 7.273152 8.208378 27 C 12.714986 11.361656 9.365700 8.529210 9.400258 28 C 12.954631 11.784584 9.624471 8.810890 9.551331 29 C 11.976514 10.966115 8.708466 7.909771 8.544230 30 C 10.638502 9.595858 7.369711 6.539947 7.217710 31 C 14.323016 13.191640 10.995856 10.203599 10.903059 32 H 1.077182 3.124939 4.439164 5.192284 4.710313 33 H 3.142129 1.075977 2.843078 3.315960 3.998921 34 H 4.270106 3.491408 3.787468 2.786792 2.173575 35 H 5.594879 6.364036 6.135846 5.428994 3.869163 36 H 5.832933 5.199585 2.906644 2.184959 2.662870 37 H 9.652972 7.958318 6.555200 5.661019 6.775025 38 H 11.450504 9.888733 8.170405 7.317121 8.344222 39 H 13.592628 12.154213 10.243051 9.413920 10.328685 40 H 12.348762 11.493763 9.159878 8.402478 8.915606 41 H 9.914926 9.036208 6.734837 5.929257 6.484231 42 H 3.737849 3.331765 1.083346 2.174205 2.846759 43 H 4.121501 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541749 4.672918 4.970160 4.255708 2.982604 22 C 4.477655 5.648430 6.065565 5.463697 4.270985 23 C 6.409061 7.601723 8.196460 7.757480 6.631763 24 C 6.519621 7.605287 7.969088 7.362831 6.276768 25 C 7.820438 8.817029 9.060643 8.394180 7.386404 26 C 8.935002 9.967852 10.305211 9.708626 8.692769 27 C 10.156691 11.126652 11.373063 10.732984 9.773899 28 C 10.394764 11.263629 11.339563 10.606137 9.728405 29 C 9.460374 10.265137 10.226472 9.421727 8.585555 30 C 8.139183 9.001245 9.030704 8.243693 7.338584 31 C 11.752273 12.573105 12.587735 11.835153 11.010173 32 H 4.711198 4.820897 5.014515 4.970341 4.786031 33 H 4.038457 5.139227 6.064691 6.009278 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856322 4.844018 3.893362 2.680817 37 H 7.262555 8.460757 9.133935 8.766008 7.656201 38 H 8.974778 10.075842 10.551226 10.042957 8.984565 39 H 11.033670 12.027605 12.334343 11.736887 10.766960 40 H 9.877125 10.584397 10.405815 9.537268 8.792073 41 H 7.477821 8.271786 8.187992 7.327412 6.460656 42 H 4.063710 5.011432 5.099786 4.184250 2.939017 43 H 4.395956 5.620864 6.103187 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796046 3.598172 2.547544 1.468014 0.000000 26 C 6.010460 4.719321 3.011774 2.500730 1.397178 27 C 7.205018 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203008 4.253065 2.785265 29 C 6.454875 5.534886 4.956619 3.746843 2.414286 30 C 5.092363 4.154117 3.784286 2.471717 1.397916 31 C 8.775004 7.728046 6.605791 5.681092 4.213312 32 H 6.493449 7.732352 9.825942 9.944631 11.274392 33 H 4.644020 5.315298 6.714493 7.299646 8.749063 34 H 3.870529 4.583440 6.219686 6.559718 7.924870 35 H 6.000104 7.053449 9.130940 8.871185 9.900853 36 H 1.080614 2.084953 4.448921 3.860596 4.914488 37 H 4.827792 3.478534 1.077196 2.227838 2.931298 38 H 6.191057 4.831547 2.704729 2.735679 2.158688 39 H 8.137436 6.859312 5.045371 4.639825 3.394118 40 H 6.934146 6.174693 5.898710 4.612131 3.394926 41 H 4.461764 3.764195 4.055201 2.659209 2.141463 42 H 2.690030 3.883691 6.084169 5.897231 7.090288 43 H 2.824693 3.557199 5.283778 5.475861 6.797078 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422923 1.397959 0.000000 30 C 2.411842 2.784216 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433715 13.669897 13.855806 12.831333 11.510473 33 H 9.619323 10.968812 11.509263 10.800010 9.427962 34 H 8.924511 10.201546 10.579948 9.758803 8.417824 35 H 11.140934 12.162569 12.076045 10.946873 9.806302 36 H 6.237848 7.306338 7.293497 6.203937 4.908266 37 H 2.876027 4.206240 5.250981 5.289533 4.302840 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288251 9.436580 9.547715 8.533193 7.248815 43 H 7.799627 9.052633 9.415960 8.609914 7.284266 31 32 33 34 35 31 C 0.000000 32 H 15.207851 0.000000 33 H 12.928819 4.153570 0.000000 34 H 11.964315 4.994230 3.572083 0.000000 35 H 13.280454 5.614160 7.027093 4.251232 0.000000 36 H 8.608949 6.639788 5.408614 4.507400 5.821525 37 H 6.581288 10.686172 7.341760 6.964647 10.052441 38 H 4.567735 12.459302 9.360158 8.835086 11.415504 39 H 2.664615 14.568434 11.695926 11.010566 13.124755 40 H 2.667203 13.149464 11.415256 10.275604 11.068298 41 H 4.584696 10.739285 8.978294 7.870165 8.950806 42 H 10.869887 4.577123 3.827890 4.524861 6.133988 43 H 10.791528 5.146400 2.780893 4.434265 7.180138 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589920 2.204805 0.000000 39 H 8.304156 4.648186 2.447510 0.000000 40 H 6.526449 6.310850 4.945001 4.290606 0.000000 41 H 4.100046 4.783142 4.286676 4.943769 2.473745 42 H 2.673121 7.055220 8.455077 10.365394 8.872107 43 H 3.378780 6.106334 7.748924 9.869364 9.142147 41 42 43 41 H 0.000000 42 H 6.512696 0.000000 43 H 6.771130 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356214 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7710193973 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7358072067 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= 0.000069 -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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1452. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2051 648. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1452. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1987 721. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000589 -0.000000185 -0.000000359 2 9 -0.000001718 0.000001613 0.000000726 3 9 0.000000297 0.000000047 0.000000120 4 8 -0.000001139 -0.000000001 -0.000000394 5 1 -0.000001208 0.000000386 -0.000000151 6 7 -0.000002186 -0.000000236 -0.000000939 7 7 -0.000001164 -0.000000324 -0.000000739 8 7 -0.000001157 -0.000000435 -0.000000760 9 7 0.000000592 -0.000000208 0.000000084 10 7 0.000003289 -0.000000414 0.000000919 11 6 -0.000001571 -0.000000183 -0.000000810 12 6 -0.000001768 -0.000000361 -0.000001082 13 6 -0.000000647 -0.000000536 -0.000000733 14 6 -0.000000602 -0.000000050 -0.000000252 15 6 -0.000000694 0.000000466 0.000000050 16 6 -0.000001227 0.000000806 0.000000213 17 6 -0.000001258 0.000001158 0.000000497 18 6 -0.000000735 0.000001208 0.000000748 19 6 -0.000000202 0.000000781 0.000000629 20 6 -0.000000297 0.000000384 0.000000202 21 6 -0.000000044 -0.000000177 -0.000000066 22 6 0.000000112 -0.000000018 -0.000000122 23 6 0.000000038 -0.000000171 -0.000000115 24 6 0.000000532 -0.000000231 0.000000003 25 6 0.000001191 -0.000000284 0.000000274 26 6 0.000001186 -0.000000317 0.000000144 27 6 0.000001757 -0.000000410 0.000000345 28 6 0.000002266 -0.000000338 0.000000582 29 6 0.000002252 -0.000000247 0.000000598 30 6 0.000001722 -0.000000224 0.000000482 31 6 0.000002828 -0.000000371 0.000000827 32 1 -0.000001769 -0.000000113 -0.000000783 33 1 -0.000001966 -0.000000380 -0.000001082 34 1 -0.000001573 0.000000834 0.000000098 35 1 -0.000000770 0.000001541 0.000001025 36 1 0.000000379 -0.000000128 0.000000023 37 1 -0.000000103 -0.000000218 -0.000000231 38 1 0.000000786 -0.000000359 -0.000000012 39 1 0.000001738 -0.000000427 0.000000316 40 1 0.000002676 -0.000000239 0.000000844 41 1 0.000001689 -0.000000173 0.000000515 42 1 -0.000000242 -0.000000654 -0.000000648 43 1 -0.000000703 -0.000000809 -0.000000987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003289 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000024 Search for a local minimum. Step number 41 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 41 DE= -3.55D-11 DEPred=-1.30D-11 R= 2.72D+00 Trust test= 2.72D+00 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00105 0.00385 0.00554 0.00637 0.01129 Eigenvalues --- 0.01183 0.01374 0.01520 0.01611 0.01840 Eigenvalues --- 0.01857 0.01880 0.01935 0.02074 0.02119 Eigenvalues --- 0.02123 0.02154 0.02183 0.02188 0.02224 Eigenvalues --- 0.02226 0.02240 0.02253 0.02256 0.02259 Eigenvalues --- 0.02304 0.02359 0.02465 0.02494 0.02523 Eigenvalues --- 0.02615 0.03555 0.03673 0.04746 0.05333 Eigenvalues --- 0.05565 0.06447 0.06487 0.07028 0.07502 Eigenvalues --- 0.07936 0.08221 0.09251 0.12146 0.12803 Eigenvalues --- 0.15595 0.15801 0.15905 0.15981 0.15998 Eigenvalues --- 0.16002 0.16008 0.16018 0.16070 0.16121 Eigenvalues --- 0.16154 0.16904 0.19854 0.21817 0.22052 Eigenvalues --- 0.22713 0.23007 0.23346 0.23646 0.23825 Eigenvalues --- 0.23966 0.24283 0.24863 0.24894 0.25000 Eigenvalues --- 0.25182 0.25761 0.25834 0.25951 0.26729 Eigenvalues --- 0.28014 0.29235 0.33086 0.33697 0.34856 Eigenvalues --- 0.34893 0.35427 0.35505 0.35802 0.35863 Eigenvalues --- 0.35876 0.35912 0.35953 0.36080 0.36196 Eigenvalues --- 0.36323 0.36453 0.36884 0.38851 0.40757 Eigenvalues --- 0.41075 0.41369 0.42127 0.42336 0.42968 Eigenvalues --- 0.43842 0.45201 0.45245 0.46207 0.46532 Eigenvalues --- 0.46946 0.47264 0.47355 0.48118 0.49664 Eigenvalues --- 0.50328 0.52173 0.52371 0.52616 0.53834 Eigenvalues --- 0.54422 0.54672 0.55599 0.56275 0.57175 Eigenvalues --- 0.60804 0.67246 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-8.81200815D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04545192D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003167 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 -0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 -0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91886 -0.00000 0.00000 0.00000 0.00000 2.91886 R19 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 -0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 -0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 -0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 -0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 -0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 -0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 -0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 -0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 -0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 -0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08334 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13432 D5 -2.85222 0.00000 0.00000 -0.00000 -0.00000 -2.85222 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90183 D51 -3.08242 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13529 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00000 0.00000 -3.12907 D78 0.00168 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07772 0.00000 0.00000 0.00005 0.00005 -3.07767 D80 0.06456 0.00000 0.00000 0.00005 0.00005 0.06460 D81 0.07529 0.00000 0.00000 0.00005 0.00005 0.07534 D82 -3.06562 0.00000 0.00000 0.00005 0.00005 -3.06558 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 -0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-6.291844D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233969 5.336064 7.763113 2 9 0 -0.209399 7.358282 1.454100 3 9 0 3.029555 10.099841 4.840814 4 8 0 2.783128 5.893664 5.091163 5 1 0 1.838040 5.707573 5.036010 6 7 0 4.851966 6.240109 1.504169 7 7 0 4.808766 8.241232 2.550052 8 7 0 4.710839 7.232902 3.444444 9 7 0 1.916308 7.709221 8.767770 10 7 0 -0.156711 9.187807 15.911227 11 6 0 4.895027 7.593326 1.406766 12 6 0 4.725918 6.052020 2.801496 13 6 0 4.463369 7.507978 4.834622 14 6 0 2.973942 7.286569 5.178664 15 6 0 2.074389 8.054481 4.161651 16 6 0 1.282075 7.344787 3.260261 17 6 0 0.549356 8.050811 2.323638 18 6 0 0.525405 9.443971 2.303930 19 6 0 1.347044 10.131591 3.171367 20 6 0 2.119884 9.440132 4.055791 21 6 0 2.621983 7.813804 6.505053 22 6 0 2.249854 7.098283 7.625130 23 6 0 1.780204 5.496557 9.376803 24 6 0 1.658575 6.838350 9.749277 25 6 0 1.271826 7.320941 11.080665 26 6 0 1.069415 6.441030 12.146916 27 6 0 0.701833 6.917130 13.391363 28 6 0 0.532261 8.290731 13.584712 29 6 0 0.734583 9.179569 12.524842 30 6 0 1.101606 8.693339 11.284914 31 6 0 0.152073 8.786245 14.868941 32 1 0 4.999126 8.114554 0.469854 33 1 0 4.645935 5.110877 3.316839 34 1 0 1.267081 6.266250 3.226286 35 1 0 -0.180087 9.936458 1.642540 36 1 0 2.637968 8.887359 6.627331 37 1 0 1.614054 4.623522 9.985537 38 1 0 1.201930 5.376802 12.016276 39 1 0 0.547049 6.233942 14.213263 40 1 0 0.602749 10.240435 12.678919 41 1 0 1.259854 9.370015 10.458559 42 1 0 4.745251 8.537393 5.020326 43 1 0 5.057010 6.840057 5.455607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061378 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780624 4.443751 4.555198 0.964812 0.000000 6 N 6.844384 5.183651 5.417741 4.155315 4.673462 7 N 6.499661 5.211784 3.444940 4.008931 4.628675 8 N 5.327643 5.309042 3.604984 2.867283 3.621144 9 N 2.596559 7.624405 4.730261 4.191070 4.235417 10 N 9.324325 14.572524 11.555870 11.686223 11.591437 11 C 7.251180 5.110055 4.642768 4.574249 5.106138 12 C 5.598218 5.280071 4.839558 3.007006 3.667633 13 C 4.273581 5.769324 2.962029 2.344149 3.189728 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515062 3.609878 2.357350 2.456711 2.515620 16 C 5.021628 2.342412 3.625211 2.776890 2.478478 17 C 6.308381 1.345883 4.084861 4.159593 3.808994 18 C 7.042497 2.369018 3.624460 5.046846 4.811231 19 C 6.698347 3.614244 2.370423 4.869083 4.825962 20 C 5.531784 4.065520 1.370758 3.753575 3.869401 21 C 2.805792 5.808300 2.856881 2.389977 2.684933 22 C 1.767684 6.648092 4.167697 2.855954 2.967693 23 C 1.683940 8.378171 6.582271 4.419305 4.346303 24 C 2.555932 8.518780 6.050613 4.884166 4.850335 25 C 3.983919 9.739927 7.053201 6.339976 6.281832 26 C 4.668497 10.808008 8.402867 7.281489 7.189835 27 C 6.043542 11.980117 9.415934 8.618155 8.518563 28 C 6.746620 12.188981 9.271737 9.107837 9.025412 29 C 6.300377 11.259197 8.072056 8.381724 8.327964 30 C 4.995661 10.007298 6.871802 7.002018 6.964621 31 C 8.168894 13.495469 10.515168 10.530642 10.440653 32 H 8.279960 5.354384 5.189015 5.585651 6.052752 33 H 5.063363 5.665236 5.461222 2.689058 3.346023 34 H 4.731059 2.552091 4.517681 2.432074 1.978185 35 H 8.028245 2.585220 4.534033 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142718 7.646037 5.189883 5.071799 38 H 4.376775 10.838712 8.782629 7.122115 7.016991 39 H 6.727282 12.830923 10.437951 9.398327 9.282548 40 H 7.132943 11.617356 8.206403 9.012353 8.971446 41 H 4.948443 9.342700 5.934942 6.573760 6.569004 42 H 4.906926 6.217462 2.327463 3.293060 4.057093 43 H 3.944128 6.634431 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799754 14.336606 13 C 3.584748 2.424092 1.438577 4.690167 12.118504 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621745 12.013108 16 C 4.128958 3.707500 3.435529 5.555872 12.865215 17 C 4.739475 4.269672 4.386698 6.596369 13.653346 18 C 5.442745 4.455820 4.869030 6.835583 13.626791 19 C 5.496149 3.992869 4.448830 6.124677 12.862972 20 C 4.920893 3.306765 3.458129 5.023967 12.074681 21 C 5.697209 4.539466 3.750746 2.372510 9.903793 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483334 7.956755 6.840789 2.298984 7.750849 24 C 8.862135 7.982520 7.015904 1.337236 6.839944 25 C 10.280802 9.280531 8.375347 2.432201 5.372172 26 C 11.296731 10.455778 9.466787 3.707312 4.818527 27 C 12.609018 11.668512 10.729074 4.845613 3.498969 28 C 12.992475 11.834470 11.018373 5.045460 2.586909 29 C 12.126356 10.815539 10.102166 4.204044 3.501724 30 C 10.758556 9.499751 8.753994 2.822808 4.819816 31 C 14.394059 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861348 16.314734 33 H 2.145550 3.227011 2.126848 6.626832 14.082094 34 H 3.977156 4.111129 3.583501 5.762961 13.094671 35 H 6.245294 5.346589 5.871731 7.753990 14.288333 36 H 6.177095 4.664123 4.143041 2.547604 9.700063 37 H 9.221227 8.864561 7.693168 3.331043 7.686489 38 H 11.161203 10.527280 9.446367 4.062426 5.616076 39 H 13.418399 12.578631 11.588897 5.805576 3.479034 40 H 12.606883 11.148154 10.545008 4.840410 3.483190 41 H 10.143012 8.741477 8.103972 2.459255 5.636616 42 H 4.201460 2.488775 2.046042 4.767822 11.960936 43 H 4.001980 3.235300 2.078205 4.646492 11.916997 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244041 3.200696 1.544597 0.000000 15 C 3.969642 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706989 3.553290 2.558529 1.394249 17 C 4.464841 4.654802 4.681795 3.822807 2.388312 18 C 4.829429 5.421919 5.065573 4.349001 2.789473 19 C 4.705825 5.310037 4.400141 3.843200 2.413313 20 C 4.257868 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522047 3.585307 2.558310 3.597330 23 C 8.810224 7.226370 5.645936 4.717364 5.816126 24 C 8.980095 7.635350 5.698167 4.777196 5.733536 25 C 10.333737 9.060108 7.016693 6.142638 7.003923 26 C 11.459229 10.042820 8.131848 7.273150 8.208389 27 C 12.714979 11.361644 9.365685 8.529208 9.400269 28 C 12.954631 11.784580 9.624468 8.810891 9.551337 29 C 11.976522 10.966120 8.708475 7.909774 8.544230 30 C 10.638510 9.595863 7.369722 6.539950 7.217709 31 C 14.323018 13.191637 10.995853 10.203600 10.903065 32 H 1.077182 3.124939 4.439164 5.192285 4.710314 33 H 3.142129 1.075976 2.843078 3.315959 3.998920 34 H 4.270103 3.491403 3.787466 2.786791 2.173575 35 H 5.594876 6.364034 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906645 2.184959 2.662871 37 H 9.652970 7.958313 6.555196 5.661019 6.775030 38 H 11.450487 9.888710 8.170376 7.317116 8.344237 39 H 13.592616 12.154196 10.243029 9.413917 10.328700 40 H 12.348776 11.493774 9.159896 8.402483 8.915603 41 H 9.914942 9.036222 6.734861 5.929262 6.484223 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672921 4.970163 4.255710 2.982605 22 C 4.477660 5.648435 6.065570 5.463701 4.270987 23 C 6.409069 7.601733 8.196470 7.757487 6.631767 24 C 6.519628 7.605297 7.969098 7.362839 6.276772 25 C 7.820447 8.817040 9.060656 8.394189 7.386409 26 C 8.935023 9.967881 10.305240 9.708646 8.692780 27 C 10.156711 11.126680 11.373092 10.733004 9.773910 28 C 10.394773 11.263642 11.339579 10.606149 9.728413 29 C 9.460372 10.265134 10.226471 9.421728 8.585557 30 C 8.139178 9.001239 9.030700 8.243692 7.338584 31 C 11.752283 12.573119 12.587751 11.835166 11.010180 32 H 4.711198 4.820895 5.014515 4.970343 4.786035 33 H 4.038454 5.139224 6.064689 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262563 8.460767 9.133945 8.766015 7.656206 38 H 8.974808 10.075883 10.551266 10.042983 8.984577 39 H 11.033698 12.027644 12.334382 11.736914 10.766974 40 H 9.877114 10.584383 10.405803 9.537263 8.792072 41 H 7.477802 8.271762 8.187970 7.327399 6.460651 42 H 4.063708 5.011430 5.099784 4.184248 2.939017 43 H 4.395956 5.620863 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010457 4.719319 3.011773 2.500729 1.397178 27 C 7.205016 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315749 5.203006 4.253064 2.785264 29 C 6.454878 5.534888 4.956617 3.746843 2.414286 30 C 5.092367 4.154119 3.784284 2.471717 1.397916 31 C 8.775005 7.728047 6.605789 5.681092 4.213312 32 H 6.493450 7.732353 9.825941 9.944631 11.274392 33 H 4.644019 5.315294 6.714486 7.299640 8.749057 34 H 3.870530 4.583443 6.219693 6.559724 7.924877 35 H 6.000108 7.053455 9.130952 8.871197 9.900868 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478534 1.077196 2.227837 2.931296 38 H 6.191051 4.831543 2.704730 2.735678 2.158687 39 H 8.137433 6.859310 5.045370 4.639825 3.394118 40 H 6.934152 6.174695 5.898707 4.612131 3.394926 41 H 4.461770 3.764198 4.055199 2.659209 2.141463 42 H 2.690030 3.883689 6.084166 5.897228 7.090285 43 H 2.824691 3.557195 5.283770 5.475853 6.797070 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433708 13.669892 13.855808 12.831342 11.510482 33 H 9.619307 10.968798 11.509257 10.800012 9.427965 34 H 8.924532 10.201566 10.579956 9.758798 8.417817 35 H 11.140969 12.162605 12.076064 10.946872 9.806297 36 H 6.237845 7.306336 7.293499 6.203943 4.908272 37 H 2.876026 4.206238 5.250977 5.289528 4.302836 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288232 9.436564 9.547713 8.533206 7.248830 43 H 7.799600 9.052609 9.415953 8.609924 7.284278 31 32 33 34 35 31 C 0.000000 32 H 15.207854 0.000000 33 H 12.928813 4.153570 0.000000 34 H 11.964324 4.994228 3.572078 0.000000 35 H 13.280475 5.614158 7.027090 4.251232 0.000000 36 H 8.608951 6.639790 5.408614 4.507400 5.821527 37 H 6.581283 10.686170 7.341754 6.964655 10.052454 38 H 4.567735 12.459288 9.360133 8.835117 11.415553 39 H 2.664615 14.568425 11.695906 11.010593 13.124803 40 H 2.667203 13.149478 11.415265 10.275591 11.068284 41 H 4.584696 10.739300 8.978305 7.870145 8.950781 42 H 10.869886 4.577122 3.827890 4.524859 6.133986 43 H 10.791521 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589913 2.204808 0.000000 39 H 8.304152 4.648185 2.447511 0.000000 40 H 6.526458 6.310844 4.945002 4.290606 0.000000 41 H 4.100057 4.783137 4.286676 4.943769 2.473746 42 H 2.673122 7.055217 8.455044 10.365369 8.872132 43 H 3.378779 6.106328 7.748880 9.869330 9.142169 41 42 43 41 H 0.000000 42 H 6.512728 0.000000 43 H 6.771161 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356218 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708154144 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356032239 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2294. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2800 1211. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2294. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3175 1133. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000509 -0.000000141 -0.000000322 2 9 -0.000001743 0.000001569 0.000000675 3 9 0.000000229 -0.000000055 0.000000063 4 8 -0.000001161 0.000000057 -0.000000447 5 1 -0.000001241 0.000000362 -0.000000158 6 7 -0.000002087 -0.000000203 -0.000001008 7 7 -0.000001073 -0.000000317 -0.000000700 8 7 -0.000001173 -0.000000406 -0.000000836 9 7 0.000000600 -0.000000173 0.000000129 10 7 0.000003291 -0.000000420 0.000000915 11 6 -0.000001702 -0.000000237 -0.000000819 12 6 -0.000001801 -0.000000339 -0.000000985 13 6 -0.000000648 -0.000000503 -0.000000717 14 6 -0.000000644 -0.000000091 -0.000000286 15 6 -0.000000657 0.000000417 0.000000100 16 6 -0.000001177 0.000000795 0.000000246 17 6 -0.000001226 0.000001178 0.000000571 18 6 -0.000000767 0.000001194 0.000000737 19 6 -0.000000232 0.000000859 0.000000602 20 6 -0.000000164 0.000000394 0.000000307 21 6 -0.000000050 -0.000000061 -0.000000099 22 6 0.000000012 -0.000000162 -0.000000087 23 6 0.000000004 -0.000000198 -0.000000184 24 6 0.000000650 -0.000000190 0.000000044 25 6 0.000001152 -0.000000256 0.000000211 26 6 0.000001187 -0.000000323 0.000000175 27 6 0.000001718 -0.000000397 0.000000338 28 6 0.000002277 -0.000000344 0.000000571 29 6 0.000002280 -0.000000260 0.000000643 30 6 0.000001710 -0.000000241 0.000000473 31 6 0.000002833 -0.000000364 0.000000805 32 1 -0.000001769 -0.000000116 -0.000000787 33 1 -0.000001957 -0.000000380 -0.000001100 34 1 -0.000001582 0.000000808 0.000000088 35 1 -0.000000775 0.000001555 0.000001026 36 1 0.000000367 -0.000000134 0.000000033 37 1 -0.000000115 -0.000000221 -0.000000255 38 1 0.000000760 -0.000000354 -0.000000003 39 1 0.000001735 -0.000000430 0.000000308 40 1 0.000002685 -0.000000237 0.000000841 41 1 0.000001712 -0.000000165 0.000000524 42 1 -0.000000241 -0.000000647 -0.000000657 43 1 -0.000000708 -0.000000823 -0.000000976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003291 RMS 0.000000947 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 0.000000014 Search for a local minimum. Step number 42 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 42 DE= 4.23D-11 DEPred=-6.29D-12 R=-6.72D+00 Trust test=-6.72D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00103 0.00378 0.00555 0.00636 0.01132 Eigenvalues --- 0.01184 0.01377 0.01519 0.01611 0.01840 Eigenvalues --- 0.01852 0.01880 0.01941 0.02074 0.02119 Eigenvalues --- 0.02123 0.02153 0.02183 0.02188 0.02225 Eigenvalues --- 0.02226 0.02240 0.02253 0.02256 0.02259 Eigenvalues --- 0.02303 0.02360 0.02465 0.02494 0.02523 Eigenvalues --- 0.02616 0.03555 0.03673 0.04743 0.05333 Eigenvalues --- 0.05565 0.06447 0.06486 0.07026 0.07503 Eigenvalues --- 0.07937 0.08220 0.09254 0.12140 0.12802 Eigenvalues --- 0.15595 0.15794 0.15905 0.15982 0.15997 Eigenvalues --- 0.16002 0.16009 0.16019 0.16070 0.16122 Eigenvalues --- 0.16152 0.16904 0.19863 0.21827 0.22052 Eigenvalues --- 0.22718 0.23007 0.23350 0.23647 0.23826 Eigenvalues --- 0.23966 0.24282 0.24860 0.24896 0.25002 Eigenvalues --- 0.25189 0.25764 0.25829 0.25955 0.26733 Eigenvalues --- 0.28018 0.29254 0.33084 0.33684 0.34859 Eigenvalues --- 0.34893 0.35426 0.35507 0.35802 0.35863 Eigenvalues --- 0.35876 0.35913 0.35953 0.36080 0.36199 Eigenvalues --- 0.36325 0.36453 0.36891 0.38866 0.40759 Eigenvalues --- 0.41092 0.41389 0.42131 0.42338 0.42969 Eigenvalues --- 0.43848 0.45197 0.45248 0.46209 0.46541 Eigenvalues --- 0.46947 0.47265 0.47359 0.48132 0.49683 Eigenvalues --- 0.50319 0.52172 0.52372 0.52618 0.53823 Eigenvalues --- 0.54423 0.54675 0.55603 0.56294 0.57178 Eigenvalues --- 0.60816 0.67254 1.28817 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-3.59844545D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02747877D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002230 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 -0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 -0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 -0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91886 0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 -0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 -0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 -0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 -0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 -0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 -0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 -0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 -0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 -0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 -0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 -0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 -0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 -0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13432 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85222 0.00000 0.00000 0.00000 0.00000 -2.85222 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09301 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90183 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 -0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 -0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00000 -0.00000 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07767 -0.00000 0.00000 -0.00003 -0.00003 -3.07770 D80 0.06460 -0.00000 0.00000 -0.00003 -0.00003 0.06457 D81 0.07534 -0.00000 0.00000 -0.00004 -0.00004 0.07530 D82 -3.06558 -0.00000 0.00000 -0.00003 -0.00003 -3.06561 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00000 -0.00000 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 -0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.969871D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233982 5.336064 7.763116 2 9 0 -0.209405 7.358265 1.454110 3 9 0 3.029546 10.099841 4.840812 4 8 0 2.783139 5.893664 5.091164 5 1 0 1.838052 5.707568 5.036013 6 7 0 4.851968 6.240118 1.504166 7 7 0 4.808760 8.241241 2.550048 8 7 0 4.710840 7.232910 3.444441 9 7 0 1.916312 7.709220 8.767770 10 7 0 -0.156718 9.187811 15.911222 11 6 0 4.895022 7.593335 1.406762 12 6 0 4.725925 6.052029 2.801493 13 6 0 4.463372 7.507986 4.834620 14 6 0 2.973947 7.286569 5.178664 15 6 0 2.074388 8.054477 4.161653 16 6 0 1.282075 7.344778 3.260266 17 6 0 0.549350 8.050798 2.323644 18 6 0 0.525392 9.443958 2.303936 19 6 0 1.347030 10.131582 3.171369 20 6 0 2.119877 9.440128 4.055791 21 6 0 2.621987 7.813804 6.505054 22 6 0 2.249861 7.098282 7.625131 23 6 0 1.780214 5.496556 9.376804 24 6 0 1.658580 6.838349 9.749277 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069377 6.441027 12.146906 27 6 0 0.701792 6.917129 13.391352 28 6 0 0.532258 8.290733 13.584709 29 6 0 0.734620 9.179573 12.524849 30 6 0 1.101644 8.693342 11.284922 31 6 0 0.152067 8.786248 14.868937 32 1 0 4.999115 8.114564 0.469850 33 1 0 4.645948 5.110886 3.316837 34 1 0 1.267085 6.266240 3.226291 35 1 0 -0.180104 9.936442 1.642548 36 1 0 2.637968 8.887359 6.627330 37 1 0 1.614068 4.623521 9.985538 38 1 0 1.201860 5.376796 12.016259 39 1 0 0.546977 6.233938 14.213245 40 1 0 0.602815 10.240441 12.678933 41 1 0 1.259922 9.370020 10.458574 42 1 0 4.745250 8.537402 5.020324 43 1 0 5.057018 6.840067 5.455603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061373 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443750 4.555198 0.964812 0.000000 6 N 6.844386 5.183653 5.417739 4.155315 4.673462 7 N 6.499662 5.211785 3.444937 4.008931 4.628674 8 N 5.327645 5.309044 3.604982 2.867283 3.621144 9 N 2.596559 7.624400 4.730261 4.191070 4.235416 10 N 9.324326 14.572513 11.555868 11.686224 11.591435 11 C 7.251181 5.110056 4.642765 4.574248 5.106138 12 C 5.598221 5.280074 4.839556 3.007007 3.667634 13 C 4.273583 5.769325 2.962028 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408633 1.950346 15 C 4.515060 3.609878 2.357350 2.456711 2.515619 16 C 5.021625 2.342412 3.625211 2.776889 2.478477 17 C 6.308377 1.345883 4.084860 4.159592 3.808993 18 C 7.042494 2.369018 3.624460 5.046845 4.811230 19 C 6.698344 3.614244 2.370423 4.869083 4.825961 20 C 5.531782 4.065520 1.370758 3.753574 3.869401 21 C 2.805791 5.808299 2.856881 2.389977 2.684933 22 C 1.767684 6.648089 4.167697 2.855955 2.967693 23 C 1.683940 8.378164 6.582271 4.419306 4.346301 24 C 2.555932 8.518773 6.050613 4.884166 4.850333 25 C 3.983919 9.739918 7.053200 6.339976 6.281830 26 C 4.668498 10.807983 8.402869 7.281489 7.189828 27 C 6.043543 11.980093 9.415935 8.618155 8.518556 28 C 6.746620 12.188971 9.271735 9.107838 9.025411 29 C 6.300378 11.259202 8.072052 8.381724 8.327968 30 C 4.995661 10.007305 6.871798 7.002019 6.964626 31 C 8.168895 13.495459 10.515166 10.530642 10.440652 32 H 8.279961 5.354385 5.189011 5.585651 6.052751 33 H 5.063367 5.665238 5.461221 2.689059 3.346024 34 H 4.731056 2.552091 4.517681 2.432074 1.978184 35 H 8.028240 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142710 7.646036 5.189883 5.071797 38 H 4.376776 10.838676 8.782633 7.122116 7.016979 39 H 6.727283 12.830890 10.437953 9.398327 9.282538 40 H 7.132944 11.617371 8.206396 9.012354 8.971453 41 H 4.948444 9.342723 5.934936 6.573761 6.569015 42 H 4.906928 6.217463 2.327462 3.293060 4.057093 43 H 3.944131 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970966 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799755 14.336608 13 C 3.584748 2.424092 1.438577 4.690169 12.118505 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179455 2.853111 4.621743 12.013104 16 C 4.128959 3.707501 3.435530 5.555869 12.865208 17 C 4.739476 4.269672 4.386699 6.596364 13.653337 18 C 5.442746 4.455820 4.869031 6.835578 13.626780 19 C 5.496149 3.992868 4.448829 6.124674 12.862963 20 C 4.920892 3.306763 3.458128 5.023965 12.074676 21 C 5.697209 4.539465 3.750746 2.372510 9.903792 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483336 7.956757 6.840792 2.298984 7.750851 24 C 8.862137 7.982521 7.015906 1.337236 6.839945 25 C 10.280803 9.280531 8.375349 2.432201 5.372172 26 C 11.296738 10.455785 9.466797 3.707313 4.818527 27 C 12.609024 11.668518 10.729083 4.845613 3.498969 28 C 12.992477 11.834469 11.018375 5.045460 2.586909 29 C 12.126352 10.815532 10.102160 4.204043 3.501724 30 C 10.758552 9.499743 8.753988 2.822806 4.819816 31 C 14.394060 13.180927 12.398161 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314731 33 H 2.145550 3.227011 2.126848 6.626835 14.082098 34 H 3.977158 4.111130 3.583503 5.762957 13.094666 35 H 6.245295 5.346590 5.871732 7.753984 14.288319 36 H 6.177095 4.664122 4.143040 2.547604 9.700062 37 H 9.221229 8.864562 7.693170 3.331043 7.686492 38 H 11.161215 10.527294 9.446384 4.062429 5.616076 39 H 13.418408 12.578641 11.588910 5.805577 3.479034 40 H 12.606876 11.148142 10.544997 4.840408 3.483191 41 H 10.143003 8.741463 8.103958 2.459252 5.636616 42 H 4.201460 2.488776 2.046042 4.767823 11.960936 43 H 4.001979 3.235301 2.078205 4.646495 11.917001 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706990 3.553291 2.558529 1.394249 17 C 4.464842 4.654804 4.681796 3.822807 2.388312 18 C 4.829429 5.421920 5.065573 4.349001 2.789473 19 C 4.705824 5.310037 4.400141 3.843200 2.413313 20 C 4.257866 4.454657 3.135557 2.574509 1.390433 21 C 5.586400 4.609422 2.504910 1.470089 2.418535 22 C 6.775696 5.522048 3.585309 2.558310 3.597329 23 C 8.810226 7.226374 5.645939 4.717364 5.816124 24 C 8.980096 7.635353 5.698169 4.777196 5.733534 25 C 10.333737 9.060111 7.016696 6.142638 7.003920 26 C 11.459235 10.042829 8.131859 7.273151 8.208382 27 C 12.714984 11.361652 9.365696 8.529209 9.400261 28 C 12.954631 11.784583 9.624470 8.810890 9.551333 29 C 11.976517 10.966116 8.708469 7.909772 8.544230 30 C 10.638504 9.595859 7.369714 6.539948 7.217710 31 C 14.323017 13.191639 10.995855 10.203599 10.903061 32 H 1.077182 3.124939 4.439164 5.192284 4.710313 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270104 3.491406 3.787467 2.786792 2.173575 35 H 5.594877 6.364035 6.135845 5.428994 3.869163 36 H 5.832934 5.199586 2.906644 2.184959 2.662870 37 H 9.652971 7.958316 6.555199 5.661019 6.775027 38 H 11.450499 9.888725 8.170397 7.317120 8.344227 39 H 13.592625 12.154208 10.243044 9.413919 10.328690 40 H 12.348767 11.493766 9.159883 8.402480 8.915606 41 H 9.914931 9.036212 6.734844 5.929258 6.484229 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541750 4.672919 4.970161 4.255709 2.982604 22 C 4.477657 5.648432 6.065567 5.463699 4.270986 23 C 6.409064 7.601726 8.196464 7.757483 6.631765 24 C 6.519624 7.605291 7.969092 7.362834 6.276769 25 C 7.820441 8.817033 9.060648 8.394183 7.386406 26 C 8.935008 9.967862 10.305221 9.708633 8.692773 27 C 10.156697 11.126661 11.373072 10.732991 9.773903 28 C 10.394767 11.263634 11.339569 10.606141 9.728408 29 C 9.460374 10.265137 10.226473 9.421728 8.585556 30 C 8.139182 9.001244 9.030704 8.243694 7.338584 31 C 11.752276 12.573110 12.587741 11.835158 11.010175 32 H 4.711198 4.820895 5.014514 4.970341 4.786033 33 H 4.038456 5.139226 6.064690 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866559 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893363 2.680818 37 H 7.262558 8.460761 9.133939 8.766011 7.656203 38 H 8.974787 10.075855 10.551239 10.042965 8.984569 39 H 11.033679 12.027617 12.334356 11.736896 10.766965 40 H 9.877122 10.584394 10.405813 9.537268 8.792073 41 H 7.477816 8.271780 8.187987 7.327409 6.460655 42 H 4.063709 5.011431 5.099785 4.184249 2.939017 43 H 4.395956 5.620864 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796046 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719320 3.011774 2.500730 1.397178 27 C 7.205017 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253065 2.785265 29 C 6.454876 5.534887 4.956619 3.746843 2.414286 30 C 5.092364 4.154118 3.784285 2.471717 1.397916 31 C 8.775004 7.728047 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825941 9.944631 11.274392 33 H 4.644020 5.315297 6.714491 7.299644 8.749061 34 H 3.870529 4.583441 6.219688 6.559720 7.924872 35 H 6.000106 7.053452 9.130945 8.871190 9.900859 36 H 1.080614 2.084953 4.448921 3.860596 4.914488 37 H 4.827792 3.478534 1.077196 2.227838 2.931297 38 H 6.191055 4.831546 2.704729 2.735679 2.158688 39 H 8.137435 6.859311 5.045370 4.639825 3.394119 40 H 6.934148 6.174694 5.898709 4.612131 3.394926 41 H 4.461766 3.764196 4.055201 2.659209 2.141463 42 H 2.690030 3.883690 6.084168 5.897230 7.090288 43 H 2.824692 3.557197 5.283775 5.475858 6.797075 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433713 13.669896 13.855807 12.831336 11.510476 33 H 9.619318 10.968807 11.509261 10.800010 9.427963 34 H 8.924517 10.201552 10.579951 9.758802 8.417822 35 H 11.140946 12.162581 12.076052 10.946875 9.806302 36 H 6.237847 7.306338 7.293497 6.203939 4.908268 37 H 2.876027 4.206239 5.250980 5.289531 4.302839 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288245 9.436575 9.547715 8.533197 7.248819 43 H 7.799619 9.052626 9.415957 8.609916 7.284269 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928816 4.153570 0.000000 34 H 11.964318 4.994228 3.572081 0.000000 35 H 13.280462 5.614158 7.027092 4.251232 0.000000 36 H 8.608950 6.639789 5.408614 4.507400 5.821526 37 H 6.581286 10.686171 7.341758 6.964650 10.052446 38 H 4.567735 12.459298 9.360150 8.835095 11.415520 39 H 2.664615 14.568431 11.695919 11.010574 13.124770 40 H 2.667203 13.149469 11.415258 10.275600 11.068296 41 H 4.584696 10.739290 8.978297 7.870160 8.950801 42 H 10.869887 4.577123 3.827890 4.524860 6.133987 43 H 10.791526 5.146400 2.780893 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589918 2.204805 0.000000 39 H 8.304155 4.648185 2.447511 0.000000 40 H 6.526452 6.310848 4.945001 4.290606 0.000000 41 H 4.100049 4.783141 4.286676 4.943769 2.473745 42 H 2.673121 7.055219 8.455067 10.365387 8.872114 43 H 3.378779 6.106332 7.748911 9.869354 9.142153 41 42 43 41 H 0.000000 42 H 6.512706 0.000000 43 H 6.771139 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356215 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709661946 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357540033 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1784. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 2139 1837. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 23. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3048 2904. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000555 -0.000000164 -0.000000353 2 9 -0.000001727 0.000001600 0.000000707 3 9 0.000000246 -0.000000015 0.000000070 4 8 -0.000001141 0.000000010 -0.000000401 5 1 -0.000001215 0.000000383 -0.000000155 6 7 -0.000002150 -0.000000224 -0.000000974 7 7 -0.000001115 -0.000000334 -0.000000732 8 7 -0.000001172 -0.000000440 -0.000000789 9 7 0.000000606 -0.000000178 0.000000076 10 7 0.000003289 -0.000000410 0.000000936 11 6 -0.000001626 -0.000000180 -0.000000828 12 6 -0.000001773 -0.000000347 -0.000001022 13 6 -0.000000653 -0.000000533 -0.000000713 14 6 -0.000000620 -0.000000055 -0.000000260 15 6 -0.000000694 0.000000476 0.000000058 16 6 -0.000001211 0.000000811 0.000000223 17 6 -0.000001244 0.000001176 0.000000521 18 6 -0.000000727 0.000001221 0.000000761 19 6 -0.000000210 0.000000739 0.000000625 20 6 -0.000000239 0.000000430 0.000000249 21 6 -0.000000040 -0.000000138 -0.000000095 22 6 0.000000079 -0.000000068 -0.000000121 23 6 0.000000017 -0.000000194 -0.000000139 24 6 0.000000555 -0.000000222 0.000000050 25 6 0.000001186 -0.000000268 0.000000253 26 6 0.000001187 -0.000000325 0.000000172 27 6 0.000001743 -0.000000357 0.000000361 28 6 0.000002267 -0.000000331 0.000000597 29 6 0.000002244 -0.000000274 0.000000653 30 6 0.000001711 -0.000000216 0.000000488 31 6 0.000002846 -0.000000401 0.000000737 32 1 -0.000001768 -0.000000115 -0.000000789 33 1 -0.000001964 -0.000000378 -0.000001087 34 1 -0.000001579 0.000000825 0.000000092 35 1 -0.000000773 0.000001543 0.000001027 36 1 0.000000375 -0.000000131 0.000000028 37 1 -0.000000107 -0.000000236 -0.000000227 38 1 0.000000783 -0.000000366 -0.000000013 39 1 0.000001744 -0.000000428 0.000000304 40 1 0.000002677 -0.000000248 0.000000834 41 1 0.000001692 -0.000000169 0.000000511 42 1 -0.000000241 -0.000000652 -0.000000650 43 1 -0.000000704 -0.000000813 -0.000000985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003289 RMS 0.000000947 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 0.000000017 Search for a local minimum. Step number 43 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 43 DE= -4.18D-11 DEPred=-2.97D-12 R= 1.41D+01 Trust test= 1.41D+01 RLast= 7.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00105 0.00386 0.00555 0.00636 0.01127 Eigenvalues --- 0.01183 0.01372 0.01519 0.01610 0.01840 Eigenvalues --- 0.01857 0.01881 0.01932 0.02074 0.02119 Eigenvalues --- 0.02122 0.02155 0.02183 0.02188 0.02225 Eigenvalues --- 0.02226 0.02240 0.02253 0.02255 0.02259 Eigenvalues --- 0.02304 0.02360 0.02466 0.02494 0.02523 Eigenvalues --- 0.02617 0.03554 0.03671 0.04746 0.05335 Eigenvalues --- 0.05565 0.06444 0.06486 0.07026 0.07499 Eigenvalues --- 0.07938 0.08220 0.09254 0.12143 0.12803 Eigenvalues --- 0.15595 0.15788 0.15902 0.15981 0.15997 Eigenvalues --- 0.16002 0.16009 0.16019 0.16068 0.16122 Eigenvalues --- 0.16152 0.16897 0.19856 0.21815 0.22052 Eigenvalues --- 0.22707 0.23008 0.23344 0.23645 0.23825 Eigenvalues --- 0.23967 0.24286 0.24864 0.24897 0.25002 Eigenvalues --- 0.25191 0.25772 0.25830 0.25956 0.26745 Eigenvalues --- 0.28026 0.29255 0.33084 0.33690 0.34856 Eigenvalues --- 0.34893 0.35423 0.35507 0.35802 0.35862 Eigenvalues --- 0.35876 0.35912 0.35953 0.36080 0.36202 Eigenvalues --- 0.36326 0.36454 0.36890 0.38841 0.40763 Eigenvalues --- 0.41083 0.41380 0.42138 0.42341 0.42969 Eigenvalues --- 0.43849 0.45196 0.45239 0.46210 0.46541 Eigenvalues --- 0.46948 0.47265 0.47364 0.48144 0.49705 Eigenvalues --- 0.50321 0.52173 0.52379 0.52620 0.53807 Eigenvalues --- 0.54425 0.54670 0.55594 0.56308 0.57177 Eigenvalues --- 0.60808 0.67221 1.28813 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-6.11059807D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04860314D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003000 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 -0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91886 -0.00000 0.00000 0.00000 0.00000 2.91886 R19 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 -0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 -0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13431 D5 -2.85222 0.00000 0.00000 -0.00000 -0.00000 -2.85222 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90183 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00000 0.00000 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07770 0.00000 0.00000 0.00005 0.00005 -3.07766 D80 0.06457 0.00000 0.00000 0.00005 0.00005 0.06462 D81 0.07530 0.00000 0.00000 0.00005 0.00005 0.07535 D82 -3.06561 0.00000 0.00000 0.00005 0.00005 -3.06556 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-5.615320D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233965 5.336064 7.763113 2 9 0 -0.209399 7.358288 1.454099 3 9 0 3.029559 10.099841 4.840815 4 8 0 2.783124 5.893664 5.091162 5 1 0 1.838037 5.707574 5.036009 6 7 0 4.851964 6.240106 1.504169 7 7 0 4.808768 8.241229 2.550053 8 7 0 4.710838 7.232899 3.444445 9 7 0 1.916307 7.709221 8.767770 10 7 0 -0.156710 9.187806 15.911228 11 6 0 4.895029 7.593323 1.406767 12 6 0 4.725916 6.052017 2.801496 13 6 0 4.463368 7.507976 4.834623 14 6 0 2.973941 7.286568 5.178663 15 6 0 2.074390 8.054483 4.161651 16 6 0 1.282075 7.344790 3.260261 17 6 0 0.549358 8.050816 2.323637 18 6 0 0.525409 9.443975 2.303929 19 6 0 1.347049 10.131594 3.171366 20 6 0 2.119888 9.440134 4.055791 21 6 0 2.621982 7.813804 6.505053 22 6 0 2.249852 7.098283 7.625129 23 6 0 1.780201 5.496557 9.376802 24 6 0 1.658574 6.838350 9.749277 25 6 0 1.271825 7.320941 11.080665 26 6 0 1.069428 6.441031 12.146920 27 6 0 0.701847 6.917131 13.391366 28 6 0 0.532261 8.290730 13.584712 29 6 0 0.734570 9.179568 12.524839 30 6 0 1.101592 8.693338 11.284911 31 6 0 0.152074 8.786245 14.868942 32 1 0 4.999129 8.114552 0.469855 33 1 0 4.645931 5.110874 3.316839 34 1 0 1.267079 6.266253 3.226285 35 1 0 -0.180081 9.936464 1.642539 36 1 0 2.637969 8.887359 6.627331 37 1 0 1.614049 4.623523 9.985536 38 1 0 1.201955 5.376804 12.016282 39 1 0 0.547073 6.233943 14.213270 40 1 0 0.602725 10.240432 12.678914 41 1 0 1.259830 9.370013 10.458553 42 1 0 4.745252 8.537389 5.020327 43 1 0 5.057008 6.840053 5.455607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061379 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780625 4.443752 4.555198 0.964812 0.000000 6 N 6.844383 5.183650 5.417741 4.155315 4.673462 7 N 6.499661 5.211784 3.444940 4.008932 4.628675 8 N 5.327643 5.309042 3.604984 2.867283 3.621144 9 N 2.596559 7.624406 4.730261 4.191070 4.235417 10 N 9.324324 14.572525 11.555871 11.686223 11.591437 11 C 7.251180 5.110055 4.642768 4.574249 5.106138 12 C 5.598218 5.280071 4.839558 3.007006 3.667633 13 C 4.273581 5.769324 2.962029 2.344149 3.189728 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515063 3.609878 2.357350 2.456711 2.515620 16 C 5.021629 2.342412 3.625211 2.776890 2.478478 17 C 6.308382 1.345883 4.084861 4.159593 3.808994 18 C 7.042498 2.369018 3.624460 5.046846 4.811231 19 C 6.698348 3.614244 2.370423 4.869083 4.825962 20 C 5.531784 4.065520 1.370758 3.753575 3.869401 21 C 2.805792 5.808300 2.856881 2.389977 2.684933 22 C 1.767684 6.648093 4.167697 2.855954 2.967694 23 C 1.683940 8.378173 6.582271 4.419305 4.346304 24 C 2.555932 8.518781 6.050613 4.884166 4.850335 25 C 3.983919 9.739928 7.053201 6.339976 6.281832 26 C 4.668497 10.808014 8.402866 7.281489 7.189838 27 C 6.043542 11.980123 9.415934 8.618155 8.518565 28 C 6.746619 12.188982 9.271737 9.107837 9.025412 29 C 6.300377 11.259193 8.072057 8.381724 8.327962 30 C 4.995661 10.007294 6.871803 7.002018 6.964619 31 C 8.168894 13.495471 10.515169 10.530642 10.440653 32 H 8.279960 5.354384 5.189015 5.585651 6.052752 33 H 5.063362 5.665235 5.461222 2.689058 3.346022 34 H 4.731060 2.552091 4.517681 2.432074 1.978185 35 H 8.028246 2.585220 4.534032 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142720 7.646037 5.189883 5.071800 38 H 4.376775 10.838723 8.782627 7.122116 7.016995 39 H 6.727282 12.830933 10.437950 9.398327 9.282551 40 H 7.132943 11.617348 8.206405 9.012353 8.971443 41 H 4.948443 9.342691 5.934945 6.573759 6.569000 42 H 4.906926 6.217462 2.327463 3.293060 4.057093 43 H 3.944127 6.634431 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441562 12 C 1.316937 2.205162 1.344653 6.799754 14.336606 13 C 3.584748 2.424092 1.438577 4.690167 12.118503 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179457 2.853111 4.621745 12.013109 16 C 4.128958 3.707500 3.435529 5.555873 12.865216 17 C 4.739475 4.269672 4.386698 6.596370 13.653348 18 C 5.442745 4.455820 4.869030 6.835584 13.626793 19 C 5.496149 3.992869 4.448829 6.124678 12.862973 20 C 4.920893 3.306765 3.458129 5.023968 12.074682 21 C 5.697209 4.539466 3.750746 2.372510 9.903794 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483333 7.956755 6.840788 2.298984 7.750849 24 C 8.862135 7.982520 7.015903 1.337236 6.839944 25 C 10.280801 9.280531 8.375347 2.432201 5.372172 26 C 11.296729 10.455775 9.466784 3.707312 4.818527 27 C 12.609016 11.668510 10.729072 4.845613 3.498969 28 C 12.992475 11.834470 11.018373 5.045460 2.586909 29 C 12.126357 10.815541 10.102168 4.204045 3.501724 30 C 10.758557 9.499753 8.753997 2.822808 4.819816 31 C 14.394059 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861348 16.314734 33 H 2.145550 3.227011 2.126848 6.626832 14.082094 34 H 3.977156 4.111129 3.583501 5.762961 13.094672 35 H 6.245294 5.346589 5.871731 7.753991 14.288335 36 H 6.177095 4.664124 4.143041 2.547604 9.700064 37 H 9.221227 8.864561 7.693167 3.331043 7.686488 38 H 11.161200 10.527276 9.446362 4.062426 5.616076 39 H 13.418396 12.578628 11.588893 5.805576 3.479034 40 H 12.606885 11.148158 10.545012 4.840410 3.483190 41 H 10.143014 8.741481 8.103977 2.459256 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960936 43 H 4.001980 3.235300 2.078205 4.646491 11.916996 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244041 3.200696 1.544597 0.000000 15 C 3.969642 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706989 3.553290 2.558529 1.394249 17 C 4.464841 4.654802 4.681795 3.822807 2.388312 18 C 4.829429 5.421919 5.065573 4.349001 2.789473 19 C 4.705825 5.310037 4.400141 3.843200 2.413313 20 C 4.257869 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522047 3.585307 2.558310 3.597331 23 C 8.810224 7.226370 5.645935 4.717364 5.816127 24 C 8.980095 7.635349 5.698166 4.777196 5.733537 25 C 10.333737 9.060108 7.016693 6.142638 7.003924 26 C 11.459227 10.042817 8.131844 7.273149 8.208391 27 C 12.714977 11.361642 9.365682 8.529208 9.400271 28 C 12.954631 11.784580 9.624467 8.810891 9.551338 29 C 11.976524 10.966121 8.708478 7.909774 8.544229 30 C 10.638512 9.595865 7.369725 6.539951 7.217708 31 C 14.323018 13.191636 10.995853 10.203600 10.903066 32 H 1.077182 3.124939 4.439164 5.192285 4.710315 33 H 3.142129 1.075976 2.843078 3.315959 3.998920 34 H 4.270103 3.491403 3.787466 2.786791 2.173575 35 H 5.594876 6.364033 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906645 2.184959 2.662871 37 H 9.652970 7.958313 6.555196 5.661019 6.775030 38 H 11.450484 9.888706 8.170370 7.317115 8.344240 39 H 13.592614 12.154193 10.243024 9.413916 10.328703 40 H 12.348780 11.493777 9.159901 8.402484 8.915601 41 H 9.914945 9.036225 6.734867 5.929263 6.484220 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672921 4.970163 4.255710 2.982605 22 C 4.477660 5.648436 6.065571 5.463701 4.270988 23 C 6.409070 7.601734 8.196472 7.757488 6.631768 24 C 6.519629 7.605298 7.969100 7.362840 6.276773 25 C 7.820448 8.817042 9.060657 8.394191 7.386410 26 C 8.935027 9.967887 10.305246 9.708650 8.692782 27 C 10.156715 11.126686 11.373097 10.733008 9.773912 28 C 10.394774 11.263644 11.339580 10.606150 9.728413 29 C 9.460369 10.265131 10.226469 9.421727 8.585557 30 C 8.139175 9.001235 9.030697 8.243691 7.338584 31 C 11.752284 12.573121 12.587753 11.835168 11.010181 32 H 4.711198 4.820895 5.014515 4.970343 4.786035 33 H 4.038453 5.139223 6.064688 6.009276 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262564 8.460769 9.133947 8.766016 7.656206 38 H 8.974815 10.075892 10.551275 10.042988 8.984580 39 H 11.033704 12.027652 12.334390 11.736919 10.766976 40 H 9.877109 10.584377 10.405798 9.537260 8.792071 41 H 7.477796 8.271754 8.187963 7.327394 6.460649 42 H 4.063708 5.011430 5.099783 4.184248 2.939016 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547542 1.468014 0.000000 26 C 6.010456 4.719319 3.011773 2.500729 1.397178 27 C 7.205016 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203005 4.253064 2.785264 29 C 6.454879 5.534888 4.956617 3.746843 2.414286 30 C 5.092368 4.154119 3.784283 2.471717 1.397916 31 C 8.775005 7.728047 6.605788 5.681092 4.213312 32 H 6.493450 7.732353 9.825941 9.944631 11.274392 33 H 4.644018 5.315294 6.714485 7.299639 8.749056 34 H 3.870530 4.583444 6.219694 6.559725 7.924878 35 H 6.000108 7.053456 9.130954 8.871199 9.900870 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931295 38 H 6.191049 4.831543 2.704730 2.735677 2.158687 39 H 8.137432 6.859310 5.045370 4.639825 3.394118 40 H 6.934153 6.174696 5.898707 4.612131 3.394926 41 H 4.461772 3.764199 4.055198 2.659209 2.141463 42 H 2.690030 3.883689 6.084165 5.897227 7.090285 43 H 2.824691 3.557195 5.283769 5.475852 6.797069 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433707 13.669891 13.855809 12.831344 11.510484 33 H 9.619304 10.968795 11.509257 10.800013 9.427967 34 H 8.924536 10.201570 10.579957 9.758796 8.417814 35 H 11.140976 12.162612 12.076066 10.946869 9.806294 36 H 6.237844 7.306336 7.293499 6.203944 4.908274 37 H 2.876026 4.206238 5.250976 5.289527 4.302835 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288228 9.436560 9.547713 8.533210 7.248834 43 H 7.799595 9.052604 9.415952 8.609927 7.284282 31 32 33 34 35 31 C 0.000000 32 H 15.207854 0.000000 33 H 12.928812 4.153570 0.000000 34 H 11.964325 4.994228 3.572078 0.000000 35 H 13.280477 5.614158 7.027090 4.251232 0.000000 36 H 8.608952 6.639791 5.408614 4.507400 5.821527 37 H 6.581282 10.686170 7.341753 6.964656 10.052455 38 H 4.567735 12.459285 9.360129 8.835124 11.415563 39 H 2.664615 14.568423 11.695902 11.010599 13.124812 40 H 2.667203 13.149481 11.415267 10.275586 11.068277 41 H 4.584696 10.739303 8.978309 7.870139 8.950772 42 H 10.869886 4.577122 3.827890 4.524858 6.133985 43 H 10.791520 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589911 2.204809 0.000000 39 H 8.304151 4.648185 2.447511 0.000000 40 H 6.526460 6.310843 4.945002 4.290606 0.000000 41 H 4.100059 4.783136 4.286676 4.943769 2.473746 42 H 2.673122 7.055217 8.455037 10.365364 8.872138 43 H 3.378779 6.106327 7.748870 9.869323 9.142176 41 42 43 41 H 0.000000 42 H 6.512736 0.000000 43 H 6.771169 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356218 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708015343 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7355893436 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1479. 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 4.11D-15 for 1485. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2475 2417. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000513 -0.000000130 -0.000000312 2 9 -0.000001750 0.000001564 0.000000673 3 9 0.000000250 -0.000000036 0.000000085 4 8 -0.000001153 0.000000070 -0.000000444 5 1 -0.000001248 0.000000357 -0.000000156 6 7 -0.000002093 -0.000000195 -0.000001014 7 7 -0.000001083 -0.000000320 -0.000000695 8 7 -0.000001169 -0.000000395 -0.000000841 9 7 0.000000598 -0.000000162 0.000000130 10 7 0.000003291 -0.000000422 0.000000909 11 6 -0.000001693 -0.000000249 -0.000000813 12 6 -0.000001800 -0.000000336 -0.000000984 13 6 -0.000000647 -0.000000509 -0.000000717 14 6 -0.000000651 -0.000000069 -0.000000323 15 6 -0.000000657 0.000000369 0.000000101 16 6 -0.000001165 0.000000795 0.000000263 17 6 -0.000001212 0.000001212 0.000000577 18 6 -0.000000766 0.000001193 0.000000738 19 6 -0.000000266 0.000000866 0.000000567 20 6 -0.000000175 0.000000371 0.000000301 21 6 -0.000000046 -0.000000059 -0.000000095 22 6 0.000000015 -0.000000186 -0.000000083 23 6 0.000000005 -0.000000207 -0.000000188 24 6 0.000000647 -0.000000197 0.000000034 25 6 0.000001155 -0.000000256 0.000000213 26 6 0.000001186 -0.000000331 0.000000177 27 6 0.000001718 -0.000000408 0.000000335 28 6 0.000002269 -0.000000341 0.000000590 29 6 0.000002283 -0.000000254 0.000000637 30 6 0.000001716 -0.000000232 0.000000462 31 6 0.000002833 -0.000000360 0.000000816 32 1 -0.000001770 -0.000000117 -0.000000784 33 1 -0.000001956 -0.000000384 -0.000001100 34 1 -0.000001582 0.000000814 0.000000088 35 1 -0.000000765 0.000001548 0.000001036 36 1 0.000000364 -0.000000130 0.000000035 37 1 -0.000000112 -0.000000215 -0.000000255 38 1 0.000000758 -0.000000353 -0.000000006 39 1 0.000001734 -0.000000432 0.000000307 40 1 0.000002686 -0.000000232 0.000000840 41 1 0.000001713 -0.000000167 0.000000526 42 1 -0.000000241 -0.000000650 -0.000000657 43 1 -0.000000707 -0.000000825 -0.000000974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003291 RMS 0.000000947 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 0.000000016 Search for a local minimum. Step number 44 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 44 DE= 4.32D-11 DEPred=-5.62D-12 R=-7.69D+00 Trust test=-7.69D+00 RLast= 9.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00103 0.00378 0.00553 0.00636 0.01131 Eigenvalues --- 0.01185 0.01376 0.01518 0.01611 0.01840 Eigenvalues --- 0.01852 0.01880 0.01941 0.02073 0.02119 Eigenvalues --- 0.02122 0.02153 0.02183 0.02188 0.02225 Eigenvalues --- 0.02226 0.02240 0.02254 0.02255 0.02259 Eigenvalues --- 0.02304 0.02360 0.02466 0.02494 0.02523 Eigenvalues --- 0.02618 0.03555 0.03673 0.04743 0.05335 Eigenvalues --- 0.05565 0.06447 0.06485 0.07028 0.07501 Eigenvalues --- 0.07937 0.08219 0.09257 0.12138 0.12802 Eigenvalues --- 0.15594 0.15781 0.15903 0.15982 0.15997 Eigenvalues --- 0.16002 0.16009 0.16019 0.16068 0.16123 Eigenvalues --- 0.16151 0.16898 0.19865 0.21827 0.22052 Eigenvalues --- 0.22712 0.23008 0.23351 0.23646 0.23824 Eigenvalues --- 0.23966 0.24284 0.24860 0.24899 0.25003 Eigenvalues --- 0.25198 0.25772 0.25825 0.25961 0.26747 Eigenvalues --- 0.28030 0.29274 0.33084 0.33688 0.34860 Eigenvalues --- 0.34892 0.35423 0.35507 0.35802 0.35863 Eigenvalues --- 0.35876 0.35913 0.35953 0.36080 0.36204 Eigenvalues --- 0.36328 0.36454 0.36899 0.38846 0.40767 Eigenvalues --- 0.41100 0.41399 0.42142 0.42343 0.42970 Eigenvalues --- 0.43854 0.45195 0.45245 0.46212 0.46547 Eigenvalues --- 0.46949 0.47265 0.47367 0.48153 0.49722 Eigenvalues --- 0.50315 0.52174 0.52377 0.52623 0.53791 Eigenvalues --- 0.54426 0.54672 0.55601 0.56326 0.57179 Eigenvalues --- 0.60824 0.67251 1.28812 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-5.14205714D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02725208D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002839 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 -0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 -0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 -0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 -0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 -0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 -0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 -0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 -0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 -0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 -0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 -0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 -0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 -0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 -0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85222 -0.00000 0.00000 0.00000 0.00000 -2.85222 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09301 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90183 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 -0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 -0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00000 -0.00000 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07766 -0.00000 0.00000 -0.00004 -0.00004 -3.07770 D80 0.06462 -0.00000 0.00000 -0.00004 -0.00004 0.06457 D81 0.07535 -0.00000 0.00000 -0.00005 -0.00005 0.07531 D82 -3.06556 -0.00000 0.00000 -0.00005 -0.00005 -3.06561 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00000 -0.00000 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 -0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.803910D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233981 5.336064 7.763116 2 9 0 -0.209405 7.358266 1.454109 3 9 0 3.029547 10.099841 4.840812 4 8 0 2.783138 5.893664 5.091164 5 1 0 1.838051 5.707568 5.036013 6 7 0 4.851968 6.240117 1.504166 7 7 0 4.808760 8.241241 2.550049 8 7 0 4.710840 7.232910 3.444441 9 7 0 1.916312 7.709220 8.767771 10 7 0 -0.156718 9.187811 15.911223 11 6 0 4.895022 7.593335 1.406763 12 6 0 4.725924 6.052028 2.801494 13 6 0 4.463372 7.507985 4.834620 14 6 0 2.973946 7.286569 5.178664 15 6 0 2.074388 8.054477 4.161653 16 6 0 1.282075 7.344779 3.260266 17 6 0 0.549350 8.050799 2.323644 18 6 0 0.525393 9.443959 2.303935 19 6 0 1.347032 10.131583 3.171369 20 6 0 2.119877 9.440128 4.055791 21 6 0 2.621986 7.813804 6.505054 22 6 0 2.249861 7.098282 7.625131 23 6 0 1.780213 5.496556 9.376804 24 6 0 1.658579 6.838349 9.749277 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069379 6.441027 12.146907 27 6 0 0.701795 6.917129 13.391353 28 6 0 0.532258 8.290733 13.584709 29 6 0 0.734617 9.179573 12.524849 30 6 0 1.101641 8.693342 11.284922 31 6 0 0.152068 8.786248 14.868938 32 1 0 4.999115 8.114563 0.469850 33 1 0 4.645947 5.110885 3.316837 34 1 0 1.267084 6.266241 3.226291 35 1 0 -0.180103 9.936443 1.642547 36 1 0 2.637968 8.887359 6.627330 37 1 0 1.614067 4.623521 9.985538 38 1 0 1.201865 5.376796 12.016261 39 1 0 0.546982 6.233938 14.213246 40 1 0 0.602810 10.240441 12.678932 41 1 0 1.259917 9.370020 10.458573 42 1 0 4.745250 8.537401 5.020324 43 1 0 5.057017 6.840066 5.455603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061374 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443750 4.555198 0.964812 0.000000 6 N 6.844386 5.183653 5.417739 4.155315 4.673462 7 N 6.499662 5.211785 3.444937 4.008931 4.628674 8 N 5.327645 5.309044 3.604982 2.867283 3.621144 9 N 2.596559 7.624401 4.730261 4.191070 4.235416 10 N 9.324326 14.572513 11.555868 11.686224 11.591435 11 C 7.251181 5.110056 4.642765 4.574248 5.106138 12 C 5.598221 5.280073 4.839556 3.007007 3.667634 13 C 4.273583 5.769325 2.962028 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408633 1.950346 15 C 4.515061 3.609878 2.357350 2.456711 2.515619 16 C 5.021625 2.342412 3.625211 2.776889 2.478477 17 C 6.308377 1.345883 4.084860 4.159592 3.808993 18 C 7.042494 2.369018 3.624460 5.046845 4.811230 19 C 6.698345 3.614244 2.370423 4.869083 4.825961 20 C 5.531783 4.065520 1.370758 3.753574 3.869401 21 C 2.805791 5.808299 2.856881 2.389977 2.684933 22 C 1.767684 6.648089 4.167697 2.855955 2.967693 23 C 1.683940 8.378165 6.582271 4.419306 4.346302 24 C 2.555932 8.518773 6.050613 4.884166 4.850334 25 C 3.983919 9.739919 7.053200 6.339976 6.281831 26 C 4.668498 10.807985 8.402869 7.281489 7.189828 27 C 6.043543 11.980095 9.415935 8.618155 8.518557 28 C 6.746620 12.188972 9.271735 9.107838 9.025411 29 C 6.300378 11.259202 8.072052 8.381724 8.327968 30 C 4.995661 10.007305 6.871798 7.002018 6.964625 31 C 8.168895 13.495459 10.515166 10.530642 10.440652 32 H 8.279961 5.354384 5.189011 5.585651 6.052751 33 H 5.063367 5.665238 5.461221 2.689059 3.346024 34 H 4.731057 2.552091 4.517681 2.432074 1.978184 35 H 8.028241 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142711 7.646036 5.189883 5.071797 38 H 4.376776 10.838679 8.782633 7.122116 7.016979 39 H 6.727282 12.830893 10.437953 9.398328 9.282539 40 H 7.132944 11.617370 8.206397 9.012354 8.971453 41 H 4.948444 9.342721 5.934936 6.573761 6.569014 42 H 4.906927 6.217463 2.327462 3.293060 4.057093 43 H 3.944131 6.634432 3.887767 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970966 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799755 14.336608 13 C 3.584748 2.424092 1.438577 4.690169 12.118505 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179455 2.853111 4.621743 12.013104 16 C 4.128959 3.707501 3.435530 5.555869 12.865209 17 C 4.739476 4.269672 4.386699 6.596365 13.653337 18 C 5.442746 4.455820 4.869030 6.835579 13.626781 19 C 5.496149 3.992868 4.448829 6.124674 12.862964 20 C 4.920892 3.306763 3.458128 5.023966 12.074676 21 C 5.697208 4.539465 3.750746 2.372510 9.903793 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483336 7.956757 6.840791 2.298984 7.750851 24 C 8.862137 7.982521 7.015906 1.337236 6.839945 25 C 10.280803 9.280531 8.375349 2.432201 5.372172 26 C 11.296737 10.455784 9.466796 3.707313 4.818527 27 C 12.609024 11.668517 10.729082 4.845613 3.498969 28 C 12.992477 11.834469 11.018375 5.045460 2.586909 29 C 12.126353 10.815533 10.102161 4.204043 3.501724 30 C 10.758552 9.499744 8.753988 2.822806 4.819816 31 C 14.394060 13.180927 12.398160 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314731 33 H 2.145550 3.227011 2.126848 6.626835 14.082098 34 H 3.977158 4.111130 3.583503 5.762958 13.094666 35 H 6.245295 5.346590 5.871732 7.753985 14.288320 36 H 6.177095 4.664122 4.143040 2.547604 9.700062 37 H 9.221229 8.864562 7.693170 3.331043 7.686492 38 H 11.161215 10.527293 9.446383 4.062428 5.616076 39 H 13.418407 12.578640 11.588909 5.805577 3.479034 40 H 12.606876 11.148143 10.544997 4.840408 3.483191 41 H 10.143004 8.741464 8.103959 2.459252 5.636616 42 H 4.201460 2.488776 2.046042 4.767823 11.960936 43 H 4.001979 3.235301 2.078205 4.646495 11.917001 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706990 3.553291 2.558529 1.394249 17 C 4.464842 4.654804 4.681796 3.822807 2.388312 18 C 4.829429 5.421920 5.065573 4.349001 2.789473 19 C 4.705824 5.310037 4.400141 3.843200 2.413313 20 C 4.257866 4.454656 3.135557 2.574508 1.390433 21 C 5.586400 4.609422 2.504910 1.470089 2.418535 22 C 6.775696 5.522048 3.585309 2.558310 3.597329 23 C 8.810225 7.226373 5.645938 4.717364 5.816124 24 C 8.980096 7.635352 5.698169 4.777196 5.733534 25 C 10.333737 9.060111 7.016696 6.142638 7.003920 26 C 11.459234 10.042828 8.131859 7.273151 8.208382 27 C 12.714983 11.361652 9.365695 8.529209 9.400262 28 C 12.954631 11.784582 9.624469 8.810890 9.551334 29 C 11.976517 10.966116 8.708469 7.909772 8.544230 30 C 10.638504 9.595860 7.369715 6.539948 7.217710 31 C 14.323017 13.191639 10.995855 10.203600 10.903061 32 H 1.077182 3.124939 4.439164 5.192284 4.710313 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270104 3.491406 3.787467 2.786792 2.173575 35 H 5.594877 6.364035 6.135845 5.428994 3.869163 36 H 5.832934 5.199586 2.906644 2.184959 2.662870 37 H 9.652971 7.958315 6.555198 5.661019 6.775027 38 H 11.450498 9.888724 8.170395 7.317119 8.344227 39 H 13.592624 12.154207 10.243043 9.413919 10.328691 40 H 12.348767 11.493766 9.159884 8.402480 8.915605 41 H 9.914931 9.036213 6.734845 5.929258 6.484228 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541750 4.672919 4.970161 4.255709 2.982604 22 C 4.477657 5.648432 6.065567 5.463699 4.270986 23 C 6.409064 7.601727 8.196465 7.757483 6.631765 24 C 6.519624 7.605292 7.969092 7.362835 6.276770 25 C 7.820442 8.817034 9.060648 8.394184 7.386406 26 C 8.935010 9.967863 10.305222 9.708634 8.692773 27 C 10.156698 11.126663 11.373074 10.732992 9.773903 28 C 10.394767 11.263634 11.339570 10.606142 9.728408 29 C 9.460374 10.265137 10.226473 9.421728 8.585556 30 C 8.139182 9.001244 9.030703 8.243694 7.338584 31 C 11.752277 12.573111 12.587742 11.835159 11.010176 32 H 4.711197 4.820895 5.014514 4.970341 4.786032 33 H 4.038455 5.139225 6.064690 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866559 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893363 2.680818 37 H 7.262558 8.460761 9.133940 8.766011 7.656203 38 H 8.974789 10.075857 10.551241 10.042967 8.984569 39 H 11.033680 12.027619 12.334358 11.736897 10.766965 40 H 9.877121 10.584393 10.405813 9.537267 8.792073 41 H 7.477815 8.271779 8.187986 7.327408 6.460655 42 H 4.063709 5.011431 5.099785 4.184249 2.939017 43 H 4.395956 5.620863 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796046 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719320 3.011774 2.500730 1.397178 27 C 7.205017 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253065 2.785265 29 C 6.454876 5.534887 4.956619 3.746843 2.414286 30 C 5.092364 4.154118 3.784285 2.471717 1.397916 31 C 8.775004 7.728047 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825941 9.944631 11.274391 33 H 4.644020 5.315297 6.714490 7.299643 8.749061 34 H 3.870529 4.583441 6.219689 6.559720 7.924872 35 H 6.000106 7.053452 9.130945 8.871190 9.900859 36 H 1.080614 2.084953 4.448921 3.860596 4.914488 37 H 4.827792 3.478534 1.077196 2.227838 2.931297 38 H 6.191055 4.831546 2.704729 2.735678 2.158688 39 H 8.137435 6.859311 5.045370 4.639825 3.394119 40 H 6.934148 6.174694 5.898709 4.612131 3.394926 41 H 4.461766 3.764196 4.055200 2.659209 2.141463 42 H 2.690030 3.883690 6.084168 5.897230 7.090287 43 H 2.824692 3.557197 5.283775 5.475858 6.797074 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433713 13.669895 13.855807 12.831336 11.510476 33 H 9.619317 10.968807 11.509261 10.800010 9.427963 34 H 8.924519 10.201553 10.579951 9.758802 8.417822 35 H 11.140948 12.162583 12.076053 10.946874 9.806302 36 H 6.237847 7.306338 7.293497 6.203939 4.908269 37 H 2.876027 4.206239 5.250979 5.289531 4.302839 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288244 9.436574 9.547714 8.533197 7.248820 43 H 7.799617 9.052624 9.415957 8.609917 7.284269 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928816 4.153570 0.000000 34 H 11.964319 4.994228 3.572081 0.000000 35 H 13.280463 5.614158 7.027092 4.251232 0.000000 36 H 8.608950 6.639789 5.408614 4.507400 5.821526 37 H 6.581286 10.686171 7.341757 6.964650 10.052447 38 H 4.567735 12.459297 9.360149 8.835097 11.415522 39 H 2.664615 14.568431 11.695918 11.010576 13.124773 40 H 2.667203 13.149469 11.415259 10.275600 11.068295 41 H 4.584696 10.739290 8.978298 7.870159 8.950799 42 H 10.869887 4.577123 3.827890 4.524860 6.133987 43 H 10.791525 5.146400 2.780893 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589918 2.204806 0.000000 39 H 8.304155 4.648186 2.447511 0.000000 40 H 6.526452 6.310848 4.945001 4.290606 0.000000 41 H 4.100050 4.783141 4.286676 4.943769 2.473745 42 H 2.673121 7.055219 8.455066 10.365385 8.872115 43 H 3.378780 6.106331 7.748909 9.869352 9.142154 41 42 43 41 H 0.000000 42 H 6.512707 0.000000 43 H 6.771140 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356216 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709646243 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357524328 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2670. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3336 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2943. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2146 423. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000560 -0.000000164 -0.000000362 2 9 -0.000001723 0.000001604 0.000000712 3 9 0.000000255 -0.000000005 0.000000077 4 8 -0.000001142 0.000000001 -0.000000401 5 1 -0.000001213 0.000000384 -0.000000154 6 7 -0.000002155 -0.000000225 -0.000000973 7 7 -0.000001123 -0.000000337 -0.000000728 8 7 -0.000001172 -0.000000441 -0.000000788 9 7 0.000000606 -0.000000178 0.000000068 10 7 0.000003289 -0.000000410 0.000000935 11 6 -0.000001617 -0.000000178 -0.000000830 12 6 -0.000001772 -0.000000346 -0.000001020 13 6 -0.000000650 -0.000000537 -0.000000716 14 6 -0.000000613 -0.000000049 -0.000000258 15 6 -0.000000693 0.000000466 0.000000063 16 6 -0.000001225 0.000000812 0.000000207 17 6 -0.000001243 0.000001171 0.000000523 18 6 -0.000000725 0.000001218 0.000000761 19 6 -0.000000207 0.000000732 0.000000628 20 6 -0.000000251 0.000000440 0.000000237 21 6 -0.000000043 -0.000000142 -0.000000092 22 6 0.000000085 -0.000000064 -0.000000116 23 6 0.000000022 -0.000000193 -0.000000134 24 6 0.000000552 -0.000000221 0.000000045 25 6 0.000001185 -0.000000267 0.000000257 26 6 0.000001184 -0.000000326 0.000000178 27 6 0.000001745 -0.000000350 0.000000361 28 6 0.000002268 -0.000000333 0.000000593 29 6 0.000002243 -0.000000280 0.000000654 30 6 0.000001710 -0.000000211 0.000000492 31 6 0.000002847 -0.000000403 0.000000736 32 1 -0.000001768 -0.000000115 -0.000000789 33 1 -0.000001965 -0.000000378 -0.000001087 34 1 -0.000001578 0.000000827 0.000000094 35 1 -0.000000775 0.000001543 0.000001026 36 1 0.000000376 -0.000000131 0.000000028 37 1 -0.000000108 -0.000000238 -0.000000224 38 1 0.000000785 -0.000000368 -0.000000015 39 1 0.000001744 -0.000000428 0.000000304 40 1 0.000002677 -0.000000249 0.000000833 41 1 0.000001692 -0.000000170 0.000000510 42 1 -0.000000240 -0.000000651 -0.000000650 43 1 -0.000000705 -0.000000811 -0.000000986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003289 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000018 Search for a local minimum. Step number 45 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 45 DE= -4.82D-11 DEPred=-4.80D-12 R= 1.00D+01 Trust test= 1.00D+01 RLast= 9.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00105 0.00386 0.00554 0.00636 0.01126 Eigenvalues --- 0.01183 0.01371 0.01519 0.01610 0.01840 Eigenvalues --- 0.01857 0.01881 0.01932 0.02074 0.02119 Eigenvalues --- 0.02122 0.02155 0.02183 0.02188 0.02225 Eigenvalues --- 0.02226 0.02240 0.02253 0.02254 0.02259 Eigenvalues --- 0.02304 0.02360 0.02466 0.02494 0.02523 Eigenvalues --- 0.02619 0.03554 0.03671 0.04747 0.05337 Eigenvalues --- 0.05565 0.06444 0.06486 0.07029 0.07499 Eigenvalues --- 0.07938 0.08220 0.09256 0.12143 0.12803 Eigenvalues --- 0.15594 0.15775 0.15901 0.15982 0.15996 Eigenvalues --- 0.16002 0.16009 0.16019 0.16067 0.16123 Eigenvalues --- 0.16151 0.16891 0.19857 0.21813 0.22052 Eigenvalues --- 0.22702 0.23009 0.23346 0.23645 0.23822 Eigenvalues --- 0.23967 0.24287 0.24864 0.24900 0.25002 Eigenvalues --- 0.25199 0.25779 0.25826 0.25963 0.26759 Eigenvalues --- 0.28037 0.29273 0.33086 0.33696 0.34858 Eigenvalues --- 0.34893 0.35421 0.35508 0.35802 0.35862 Eigenvalues --- 0.35876 0.35911 0.35953 0.36081 0.36208 Eigenvalues --- 0.36328 0.36455 0.36900 0.38817 0.40772 Eigenvalues --- 0.41088 0.41385 0.42148 0.42347 0.42970 Eigenvalues --- 0.43855 0.45194 0.45236 0.46213 0.46546 Eigenvalues --- 0.46949 0.47266 0.47372 0.48165 0.49742 Eigenvalues --- 0.50318 0.52176 0.52384 0.52626 0.53780 Eigenvalues --- 0.54427 0.54668 0.55592 0.56341 0.57181 Eigenvalues --- 0.60819 0.67231 1.28808 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-6.94474399D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04999092D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003158 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91886 -0.00000 0.00000 0.00000 0.00000 2.91886 R19 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 -0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 -0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 -0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 -0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 -0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13431 D5 -2.85222 0.00000 0.00000 0.00000 0.00000 -2.85222 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 0.00000 0.00000 3.02519 D19 -0.11895 0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90183 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00001 0.00001 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07770 0.00000 0.00000 0.00005 0.00005 -3.07765 D80 0.06457 0.00000 0.00000 0.00005 0.00005 0.06462 D81 0.07531 0.00000 0.00000 0.00005 0.00005 0.07536 D82 -3.06561 0.00000 0.00000 0.00005 0.00005 -3.06556 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 -0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 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 0.000032 0.000004 NO Predicted change in Energy=-6.273622D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233964 5.336064 7.763112 2 9 0 -0.209398 7.358290 1.454098 3 9 0 3.029560 10.099840 4.840815 4 8 0 2.783123 5.893664 5.091162 5 1 0 1.838035 5.707575 5.036009 6 7 0 4.851964 6.240105 1.504169 7 7 0 4.808769 8.241228 2.550053 8 7 0 4.710838 7.232897 3.444445 9 7 0 1.916307 7.709221 8.767770 10 7 0 -0.156709 9.187806 15.911228 11 6 0 4.895029 7.593322 1.406767 12 6 0 4.725915 6.052016 2.801496 13 6 0 4.463368 7.507974 4.834623 14 6 0 2.973941 7.286568 5.178663 15 6 0 2.074391 8.054483 4.161651 16 6 0 1.282075 7.344791 3.260260 17 6 0 0.549358 8.050818 2.323636 18 6 0 0.525411 9.443977 2.303929 19 6 0 1.347051 10.131595 3.171367 20 6 0 2.119889 9.440134 4.055791 21 6 0 2.621982 7.813804 6.505053 22 6 0 2.249852 7.098283 7.625129 23 6 0 1.780200 5.496557 9.376802 24 6 0 1.658573 6.838350 9.749277 25 6 0 1.271825 7.320941 11.080665 26 6 0 1.069434 6.441031 12.146921 27 6 0 0.701852 6.917132 13.391368 28 6 0 0.532261 8.290730 13.584712 29 6 0 0.734565 9.179567 12.524838 30 6 0 1.101587 8.693338 11.284910 31 6 0 0.152074 8.786245 14.868942 32 1 0 4.999130 8.114551 0.469855 33 1 0 4.645929 5.110873 3.316839 34 1 0 1.267078 6.266254 3.226284 35 1 0 -0.180079 9.936467 1.642539 36 1 0 2.637969 8.887359 6.627331 37 1 0 1.614047 4.623523 9.985536 38 1 0 1.201965 5.376805 12.016285 39 1 0 0.547083 6.233944 14.213272 40 1 0 0.602715 10.240431 12.678911 41 1 0 1.259820 9.370012 10.458551 42 1 0 4.745253 8.537388 5.020328 43 1 0 5.057008 6.840051 5.455608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061379 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932398 4.220820 0.000000 5 H 2.780625 4.443752 4.555198 0.964812 0.000000 6 N 6.844383 5.183650 5.417741 4.155315 4.673462 7 N 6.499661 5.211784 3.444940 4.008932 4.628675 8 N 5.327643 5.309042 3.604984 2.867283 3.621144 9 N 2.596559 7.624406 4.730261 4.191070 4.235417 10 N 9.324324 14.572526 11.555871 11.686223 11.591437 11 C 7.251180 5.110055 4.642768 4.574249 5.106139 12 C 5.598218 5.280071 4.839558 3.007006 3.667633 13 C 4.273580 5.769324 2.962029 2.344149 3.189728 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515063 3.609878 2.357350 2.456711 2.515620 16 C 5.021629 2.342412 3.625211 2.776890 2.478478 17 C 6.308382 1.345883 4.084861 4.159593 3.808994 18 C 7.042499 2.369018 3.624460 5.046846 4.811231 19 C 6.698348 3.614244 2.370423 4.869083 4.825962 20 C 5.531784 4.065520 1.370758 3.753575 3.869401 21 C 2.805792 5.808300 2.856881 2.389977 2.684933 22 C 1.767684 6.648093 4.167697 2.855954 2.967694 23 C 1.683940 8.378173 6.582271 4.419305 4.346304 24 C 2.555932 8.518782 6.050613 4.884166 4.850335 25 C 3.983919 9.739929 7.053201 6.339976 6.281832 26 C 4.668497 10.808017 8.402866 7.281489 7.189839 27 C 6.043542 11.980125 9.415934 8.618155 8.518566 28 C 6.746619 12.188983 9.271737 9.107837 9.025412 29 C 6.300377 11.259192 8.072058 8.381724 8.327962 30 C 4.995661 10.007292 6.871804 7.002018 6.964618 31 C 8.168894 13.495471 10.515169 10.530642 10.440654 32 H 8.279960 5.354384 5.189015 5.585651 6.052752 33 H 5.063362 5.665235 5.461222 2.689058 3.346022 34 H 4.731060 2.552091 4.517681 2.432074 1.978185 35 H 8.028246 2.585220 4.534032 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142720 7.646037 5.189884 5.071800 38 H 4.376775 10.838728 8.782627 7.122115 7.016997 39 H 6.727282 12.830937 10.437950 9.398327 9.282553 40 H 7.132943 11.617345 8.206406 9.012353 8.971442 41 H 4.948443 9.342686 5.934946 6.573759 6.568999 42 H 4.906926 6.217462 2.327463 3.293060 4.057093 43 H 3.944126 6.634431 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441562 12 C 1.316937 2.205162 1.344653 6.799754 14.336606 13 C 3.584748 2.424092 1.438577 4.690167 12.118503 14 C 4.257225 3.344782 2.455037 3.765490 11.340353 15 C 4.250775 3.179457 2.853111 4.621745 12.013109 16 C 4.128958 3.707501 3.435529 5.555873 12.865216 17 C 4.739475 4.269672 4.386698 6.596370 13.653348 18 C 5.442745 4.455820 4.869030 6.835584 13.626793 19 C 5.496149 3.992869 4.448829 6.124678 12.862974 20 C 4.920893 3.306765 3.458129 5.023968 12.074682 21 C 5.697209 4.539466 3.750746 2.372510 9.903794 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483333 7.956755 6.840788 2.298984 7.750849 24 C 8.862135 7.982520 7.015903 1.337236 6.839944 25 C 10.280801 9.280531 8.375346 2.432201 5.372172 26 C 11.296728 10.455774 9.466783 3.707312 4.818527 27 C 12.609016 11.668509 10.729071 4.845613 3.498969 28 C 12.992475 11.834470 11.018373 5.045460 2.586909 29 C 12.126358 10.815542 10.102169 4.204045 3.501724 30 C 10.758558 9.499754 8.753998 2.822808 4.819816 31 C 14.394059 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861348 16.314734 33 H 2.145550 3.227011 2.126848 6.626832 14.082093 34 H 3.977156 4.111130 3.583501 5.762961 13.094672 35 H 6.245294 5.346590 5.871731 7.753991 14.288335 36 H 6.177095 4.664124 4.143041 2.547604 9.700064 37 H 9.221227 8.864561 7.693167 3.331043 7.686487 38 H 11.161198 10.527274 9.446360 4.062425 5.616076 39 H 13.418395 12.578626 11.588892 5.805576 3.479034 40 H 12.606886 11.148160 10.545013 4.840411 3.483190 41 H 10.143016 8.741483 8.103979 2.459256 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960936 43 H 4.001980 3.235300 2.078205 4.646491 11.916996 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244041 3.200696 1.544597 0.000000 15 C 3.969642 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706989 3.553290 2.558529 1.394249 17 C 4.464841 4.654802 4.681795 3.822807 2.388312 18 C 4.829429 5.421919 5.065573 4.349001 2.789473 19 C 4.705825 5.310036 4.400141 3.843200 2.413313 20 C 4.257869 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522046 3.585307 2.558310 3.597331 23 C 8.810224 7.226370 5.645935 4.717364 5.816127 24 C 8.980095 7.635349 5.698166 4.777196 5.733537 25 C 10.333737 9.060108 7.016693 6.142638 7.003924 26 C 11.459226 10.042816 8.131842 7.273149 8.208392 27 C 12.714976 11.361641 9.365681 8.529208 9.400272 28 C 12.954631 11.784580 9.624467 8.810891 9.551338 29 C 11.976525 10.966122 8.708479 7.909775 8.544229 30 C 10.638512 9.595866 7.369726 6.539951 7.217707 31 C 14.323018 13.191636 10.995853 10.203600 10.903066 32 H 1.077182 3.124939 4.439164 5.192285 4.710315 33 H 3.142129 1.075976 2.843078 3.315959 3.998919 34 H 4.270104 3.491403 3.787466 2.786791 2.173575 35 H 5.594876 6.364033 6.135844 5.428995 3.869163 36 H 5.832936 5.199586 2.906645 2.184959 2.662871 37 H 9.652970 7.958312 6.555196 5.661019 6.775030 38 H 11.450482 9.888704 8.170367 7.317114 8.344241 39 H 13.592613 12.154191 10.243022 9.413916 10.328704 40 H 12.348781 11.493778 9.159903 8.402484 8.915600 41 H 9.914947 9.036227 6.734870 5.929263 6.484218 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672921 4.970163 4.255710 2.982605 22 C 4.477660 5.648436 6.065571 5.463701 4.270988 23 C 6.409070 7.601734 8.196472 7.757488 6.631768 24 C 6.519629 7.605299 7.969100 7.362840 6.276773 25 C 7.820448 8.817042 9.060657 8.394191 7.386410 26 C 8.935029 9.967889 10.305248 9.708651 8.692782 27 C 10.156717 11.126688 11.373099 10.733009 9.773913 28 C 10.394774 11.263644 11.339581 10.606151 9.728414 29 C 9.460368 10.265130 10.226468 9.421726 8.585556 30 C 8.139174 9.001234 9.030695 8.243690 7.338583 31 C 11.752284 12.573121 12.587753 11.835168 11.010182 32 H 4.711198 4.820896 5.014515 4.970343 4.786035 33 H 4.038453 5.139223 6.064688 6.009276 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262564 8.460769 9.133947 8.766016 7.656206 38 H 8.974818 10.075896 10.551278 10.042990 8.984581 39 H 11.033706 12.027655 12.334392 11.736921 10.766977 40 H 9.877107 10.584374 10.405795 9.537258 8.792070 41 H 7.477794 8.271751 8.187959 7.327392 6.460648 42 H 4.063708 5.011430 5.099783 4.184248 2.939016 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547542 1.468014 0.000000 26 C 6.010456 4.719319 3.011773 2.500729 1.397178 27 C 7.205016 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203005 4.253064 2.785264 29 C 6.454879 5.534888 4.956617 3.746843 2.414286 30 C 5.092368 4.154119 3.784283 2.471717 1.397916 31 C 8.775005 7.728047 6.605788 5.681092 4.213312 32 H 6.493450 7.732353 9.825941 9.944631 11.274392 33 H 4.644018 5.315294 6.714485 7.299639 8.749056 34 H 3.870530 4.583444 6.219694 6.559725 7.924878 35 H 6.000108 7.053456 9.130954 8.871199 9.900870 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931295 38 H 6.191049 4.831542 2.704730 2.735677 2.158687 39 H 8.137432 6.859310 5.045370 4.639825 3.394118 40 H 6.934154 6.174696 5.898707 4.612131 3.394926 41 H 4.461773 3.764199 4.055198 2.659209 2.141463 42 H 2.690030 3.883689 6.084165 5.897227 7.090285 43 H 2.824691 3.557194 5.283769 5.475852 6.797069 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433706 13.669890 13.855809 12.831344 11.510484 33 H 9.619303 10.968794 11.509256 10.800014 9.427968 34 H 8.924538 10.201571 10.579957 9.758795 8.417813 35 H 11.140978 12.162614 12.076067 10.946868 9.806292 36 H 6.237844 7.306336 7.293499 6.203945 4.908274 37 H 2.876026 4.206237 5.250975 5.289526 4.302834 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400257 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288226 9.436558 9.547713 8.533211 7.248835 43 H 7.799592 9.052603 9.415952 8.609929 7.284284 31 32 33 34 35 31 C 0.000000 32 H 15.207854 0.000000 33 H 12.928812 4.153570 0.000000 34 H 11.964325 4.994228 3.572078 0.000000 35 H 13.280477 5.614158 7.027090 4.251232 0.000000 36 H 8.608952 6.639791 5.408614 4.507400 5.821527 37 H 6.581282 10.686171 7.341753 6.964656 10.052455 38 H 4.567735 12.459284 9.360127 8.835127 11.415567 39 H 2.664615 14.568422 11.695901 11.010602 13.124816 40 H 2.667203 13.149483 11.415268 10.275584 11.068274 41 H 4.584696 10.739305 8.978310 7.870137 8.950768 42 H 10.869886 4.577122 3.827890 4.524858 6.133985 43 H 10.791520 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589911 2.204810 0.000000 39 H 8.304151 4.648185 2.447511 0.000000 40 H 6.526461 6.310842 4.945002 4.290606 0.000000 41 H 4.100060 4.783135 4.286676 4.943769 2.473746 42 H 2.673122 7.055217 8.455034 10.365361 8.872141 43 H 3.378780 6.106327 7.748866 9.869320 9.142179 41 42 43 41 H 0.000000 42 H 6.512740 0.000000 43 H 6.771173 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356219 0.0584773 0.0557155 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7707944371 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7355822465 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3186. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3368 2672. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3186. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1928 1813. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 A.U. after 5 cycles NFock= 5 Conv=0.83D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000512 -0.000000129 -0.000000314 2 9 -0.000001751 0.000001563 0.000000673 3 9 0.000000264 -0.000000025 0.000000097 4 8 -0.000001153 0.000000076 -0.000000444 5 1 -0.000001250 0.000000355 -0.000000155 6 7 -0.000002094 -0.000000195 -0.000001013 7 7 -0.000001086 -0.000000320 -0.000000692 8 7 -0.000001165 -0.000000389 -0.000000841 9 7 0.000000599 -0.000000162 0.000000128 10 7 0.000003291 -0.000000424 0.000000906 11 6 -0.000001691 -0.000000254 -0.000000810 12 6 -0.000001800 -0.000000337 -0.000000988 13 6 -0.000000647 -0.000000508 -0.000000722 14 6 -0.000000654 -0.000000065 -0.000000327 15 6 -0.000000658 0.000000357 0.000000100 16 6 -0.000001159 0.000000797 0.000000270 17 6 -0.000001208 0.000001226 0.000000579 18 6 -0.000000768 0.000001191 0.000000738 19 6 -0.000000277 0.000000868 0.000000554 20 6 -0.000000188 0.000000354 0.000000293 21 6 -0.000000047 -0.000000060 -0.000000090 22 6 0.000000014 -0.000000186 -0.000000080 23 6 0.000000006 -0.000000213 -0.000000185 24 6 0.000000650 -0.000000195 0.000000025 25 6 0.000001153 -0.000000257 0.000000216 26 6 0.000001185 -0.000000335 0.000000181 27 6 0.000001715 -0.000000411 0.000000334 28 6 0.000002267 -0.000000339 0.000000596 29 6 0.000002285 -0.000000254 0.000000637 30 6 0.000001717 -0.000000228 0.000000460 31 6 0.000002834 -0.000000359 0.000000817 32 1 -0.000001770 -0.000000116 -0.000000783 33 1 -0.000001954 -0.000000384 -0.000001101 34 1 -0.000001580 0.000000815 0.000000088 35 1 -0.000000761 0.000001546 0.000001039 36 1 0.000000364 -0.000000131 0.000000034 37 1 -0.000000112 -0.000000215 -0.000000255 38 1 0.000000757 -0.000000352 -0.000000007 39 1 0.000001733 -0.000000433 0.000000306 40 1 0.000002687 -0.000000231 0.000000840 41 1 0.000001715 -0.000000168 0.000000526 42 1 -0.000000242 -0.000000651 -0.000000657 43 1 -0.000000707 -0.000000826 -0.000000974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003291 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000019 Search for a local minimum. Step number 46 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 46 DE= 3.96D-11 DEPred=-6.27D-12 R=-6.31D+00 Trust test=-6.31D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 1 0 -1 1 0 Eigenvalues --- 0.00103 0.00377 0.00552 0.00636 0.01130 Eigenvalues --- 0.01185 0.01376 0.01517 0.01611 0.01840 Eigenvalues --- 0.01851 0.01880 0.01942 0.02073 0.02119 Eigenvalues --- 0.02122 0.02153 0.02183 0.02188 0.02225 Eigenvalues --- 0.02227 0.02239 0.02254 0.02255 0.02259 Eigenvalues --- 0.02304 0.02360 0.02467 0.02493 0.02523 Eigenvalues --- 0.02620 0.03555 0.03673 0.04743 0.05337 Eigenvalues --- 0.05565 0.06448 0.06486 0.07031 0.07501 Eigenvalues --- 0.07937 0.08219 0.09259 0.12137 0.12803 Eigenvalues --- 0.15592 0.15768 0.15902 0.15982 0.15996 Eigenvalues --- 0.16002 0.16009 0.16019 0.16067 0.16124 Eigenvalues --- 0.16150 0.16892 0.19865 0.21827 0.22052 Eigenvalues --- 0.22707 0.23010 0.23354 0.23646 0.23820 Eigenvalues --- 0.23966 0.24285 0.24860 0.24902 0.25003 Eigenvalues --- 0.25205 0.25776 0.25821 0.25968 0.26760 Eigenvalues --- 0.28039 0.29292 0.33086 0.33691 0.34862 Eigenvalues --- 0.34892 0.35422 0.35508 0.35802 0.35863 Eigenvalues --- 0.35876 0.35913 0.35953 0.36081 0.36210 Eigenvalues --- 0.36330 0.36455 0.36911 0.38821 0.40774 Eigenvalues --- 0.41105 0.41410 0.42151 0.42347 0.42970 Eigenvalues --- 0.43861 0.45192 0.45244 0.46215 0.46552 Eigenvalues --- 0.46952 0.47266 0.47374 0.48174 0.49757 Eigenvalues --- 0.50313 0.52178 0.52377 0.52628 0.53771 Eigenvalues --- 0.54427 0.54669 0.55603 0.56360 0.57184 Eigenvalues --- 0.60837 0.67268 1.28807 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-6.93562929D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02592063D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003386 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 -0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 -0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 -0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 -0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 -0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 -0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 -0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 -0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 -0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 -0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 -0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85222 -0.00000 0.00000 0.00000 0.00000 -2.85222 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02519 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09301 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90183 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 -0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00001 -0.00001 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07765 -0.00000 0.00000 -0.00005 -0.00005 -3.07770 D80 0.06462 -0.00000 0.00000 -0.00005 -0.00005 0.06457 D81 0.07536 -0.00000 0.00000 -0.00006 -0.00006 0.07530 D82 -3.06556 -0.00000 0.00000 -0.00005 -0.00005 -3.06561 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00001 -0.00001 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 -0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-6.799067D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233982 5.336064 7.763116 2 9 0 -0.209405 7.358264 1.454110 3 9 0 3.029546 10.099841 4.840812 4 8 0 2.783139 5.893664 5.091164 5 1 0 1.838053 5.707568 5.036013 6 7 0 4.851968 6.240118 1.504166 7 7 0 4.808759 8.241242 2.550048 8 7 0 4.710841 7.232911 3.444441 9 7 0 1.916312 7.709220 8.767770 10 7 0 -0.156718 9.187811 15.911222 11 6 0 4.895022 7.593336 1.406762 12 6 0 4.725925 6.052029 2.801493 13 6 0 4.463372 7.507986 4.834620 14 6 0 2.973947 7.286569 5.178664 15 6 0 2.074388 8.054476 4.161653 16 6 0 1.282075 7.344778 3.260266 17 6 0 0.549349 8.050798 2.323645 18 6 0 0.525392 9.443957 2.303936 19 6 0 1.347030 10.131582 3.171369 20 6 0 2.119877 9.440128 4.055791 21 6 0 2.621987 7.813804 6.505054 22 6 0 2.249861 7.098282 7.625131 23 6 0 1.780214 5.496556 9.376804 24 6 0 1.658580 6.838349 9.749277 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069375 6.441027 12.146906 27 6 0 0.701791 6.917129 13.391351 28 6 0 0.532258 8.290733 13.584709 29 6 0 0.734621 9.179573 12.524850 30 6 0 1.101645 8.693343 11.284922 31 6 0 0.152067 8.786249 14.868937 32 1 0 4.999114 8.114564 0.469850 33 1 0 4.645949 5.110886 3.316836 34 1 0 1.267085 6.266240 3.226291 35 1 0 -0.180105 9.936441 1.642548 36 1 0 2.637968 8.887359 6.627330 37 1 0 1.614069 4.623521 9.985538 38 1 0 1.201857 5.376796 12.016259 39 1 0 0.546974 6.233938 14.213244 40 1 0 0.602817 10.240442 12.678933 41 1 0 1.259924 9.370020 10.458575 42 1 0 4.745250 8.537402 5.020324 43 1 0 5.057018 6.840067 5.455603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061373 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443750 4.555198 0.964812 0.000000 6 N 6.844386 5.183653 5.417738 4.155315 4.673462 7 N 6.499662 5.211786 3.444936 4.008931 4.628674 8 N 5.327645 5.309044 3.604981 2.867283 3.621144 9 N 2.596559 7.624400 4.730261 4.191070 4.235416 10 N 9.324326 14.572512 11.555867 11.686224 11.591435 11 C 7.251182 5.110056 4.642764 4.574248 5.106138 12 C 5.598221 5.280074 4.839556 3.007007 3.667634 13 C 4.273583 5.769325 2.962027 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408633 1.950346 15 C 4.515060 3.609878 2.357350 2.456711 2.515619 16 C 5.021625 2.342412 3.625211 2.776889 2.478477 17 C 6.308377 1.345883 4.084860 4.159592 3.808993 18 C 7.042494 2.369018 3.624460 5.046845 4.811230 19 C 6.698344 3.614244 2.370423 4.869083 4.825961 20 C 5.531782 4.065520 1.370758 3.753574 3.869401 21 C 2.805791 5.808298 2.856881 2.389977 2.684933 22 C 1.767684 6.648088 4.167697 2.855955 2.967693 23 C 1.683940 8.378164 6.582271 4.419306 4.346302 24 C 2.555932 8.518772 6.050613 4.884166 4.850334 25 C 3.983919 9.739918 7.053200 6.339976 6.281830 26 C 4.668498 10.807983 8.402869 7.281489 7.189828 27 C 6.043543 11.980092 9.415935 8.618155 8.518556 28 C 6.746620 12.188970 9.271735 9.107838 9.025411 29 C 6.300378 11.259202 8.072051 8.381725 8.327968 30 C 4.995661 10.007305 6.871798 7.002019 6.964626 31 C 8.168895 13.495458 10.515166 10.530643 10.440652 32 H 8.279961 5.354385 5.189010 5.585651 6.052751 33 H 5.063367 5.665238 5.461221 2.689060 3.346025 34 H 4.731056 2.552091 4.517681 2.432074 1.978184 35 H 8.028240 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142710 7.646036 5.189883 5.071797 38 H 4.376776 10.838675 8.782633 7.122116 7.016978 39 H 6.727283 12.830889 10.437953 9.398328 9.282538 40 H 7.132944 11.617371 8.206396 9.012354 8.971454 41 H 4.948444 9.342723 5.934936 6.573761 6.569015 42 H 4.906928 6.217464 2.327462 3.293060 4.057093 43 H 3.944131 6.634432 3.887767 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970966 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799755 14.336608 13 C 3.584748 2.424092 1.438577 4.690169 12.118505 14 C 4.257225 3.344781 2.455037 3.765490 11.340352 15 C 4.250775 3.179455 2.853111 4.621743 12.013103 16 C 4.128959 3.707501 3.435530 5.555869 12.865208 17 C 4.739477 4.269672 4.386700 6.596364 13.653336 18 C 5.442746 4.455820 4.869031 6.835578 13.626780 19 C 5.496149 3.992868 4.448829 6.124673 12.862963 20 C 4.920892 3.306763 3.458128 5.023965 12.074676 21 C 5.697209 4.539465 3.750746 2.372510 9.903792 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483336 7.956757 6.840792 2.298984 7.750851 24 C 8.862137 7.982521 7.015906 1.337236 6.839945 25 C 10.280804 9.280531 8.375349 2.432201 5.372172 26 C 11.296738 10.455785 9.466797 3.707313 4.818527 27 C 12.609024 11.668518 10.729083 4.845613 3.498969 28 C 12.992477 11.834469 11.018375 5.045460 2.586909 29 C 12.126352 10.815532 10.102160 4.204043 3.501724 30 C 10.758552 9.499743 8.753988 2.822806 4.819816 31 C 14.394060 13.180927 12.398161 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314731 33 H 2.145550 3.227011 2.126848 6.626835 14.082098 34 H 3.977158 4.111131 3.583503 5.762957 13.094665 35 H 6.245295 5.346590 5.871732 7.753984 14.288319 36 H 6.177095 4.664122 4.143040 2.547604 9.700062 37 H 9.221229 8.864562 7.693170 3.331043 7.686492 38 H 11.161216 10.527295 9.446385 4.062429 5.616076 39 H 13.418408 12.578641 11.588911 5.805577 3.479034 40 H 12.606875 11.148142 10.544996 4.840408 3.483191 41 H 10.143003 8.741462 8.103958 2.459252 5.636616 42 H 4.201460 2.488776 2.046042 4.767823 11.960936 43 H 4.001979 3.235301 2.078205 4.646495 11.917001 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706990 3.553291 2.558529 1.394249 17 C 4.464842 4.654804 4.681796 3.822807 2.388312 18 C 4.829429 5.421920 5.065573 4.349001 2.789473 19 C 4.705824 5.310037 4.400141 3.843200 2.413313 20 C 4.257866 4.454656 3.135557 2.574508 1.390433 21 C 5.586400 4.609422 2.504910 1.470089 2.418535 22 C 6.775696 5.522048 3.585309 2.558310 3.597329 23 C 8.810226 7.226374 5.645939 4.717364 5.816124 24 C 8.980096 7.635353 5.698169 4.777196 5.733534 25 C 10.333737 9.060111 7.016696 6.142638 7.003920 26 C 11.459235 10.042829 8.131860 7.273151 8.208382 27 C 12.714984 11.361653 9.365696 8.529209 9.400261 28 C 12.954631 11.784583 9.624470 8.810890 9.551333 29 C 11.976516 10.966116 8.708468 7.909772 8.544230 30 C 10.638504 9.595859 7.369714 6.539948 7.217710 31 C 14.323017 13.191639 10.995855 10.203599 10.903061 32 H 1.077182 3.124939 4.439164 5.192284 4.710313 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270104 3.491406 3.787467 2.786792 2.173575 35 H 5.594877 6.364035 6.135845 5.428994 3.869163 36 H 5.832934 5.199586 2.906644 2.184959 2.662870 37 H 9.652971 7.958316 6.555199 5.661019 6.775027 38 H 11.450499 9.888726 8.170397 7.317120 8.344226 39 H 13.592625 12.154208 10.243045 9.413919 10.328690 40 H 12.348766 11.493765 9.159883 8.402480 8.915606 41 H 9.914930 9.036212 6.734843 5.929258 6.484229 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541750 4.672919 4.970161 4.255709 2.982604 22 C 4.477657 5.648432 6.065567 5.463698 4.270986 23 C 6.409064 7.601726 8.196464 7.757482 6.631765 24 C 6.519623 7.605291 7.969092 7.362834 6.276769 25 C 7.820441 8.817033 9.060647 8.394183 7.386405 26 C 8.935008 9.967861 10.305220 9.708632 8.692772 27 C 10.156697 11.126661 11.373072 10.732990 9.773903 28 C 10.394767 11.263633 11.339569 10.606141 9.728408 29 C 9.460374 10.265137 10.226473 9.421728 8.585556 30 C 8.139182 9.001244 9.030704 8.243694 7.338584 31 C 11.752276 12.573110 12.587740 11.835157 11.010175 32 H 4.711197 4.820895 5.014514 4.970341 4.786032 33 H 4.038456 5.139226 6.064690 6.009278 5.066501 34 H 1.079177 2.124750 3.390978 3.866559 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893363 2.680818 37 H 7.262558 8.460761 9.133939 8.766011 7.656203 38 H 8.974787 10.075854 10.551238 10.042965 8.984568 39 H 11.033678 12.027617 12.334355 11.736895 10.766964 40 H 9.877122 10.584394 10.405813 9.537268 8.792073 41 H 7.477816 8.271780 8.187987 7.327409 6.460655 42 H 4.063709 5.011431 5.099785 4.184249 2.939017 43 H 4.395956 5.620864 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796046 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719320 3.011774 2.500730 1.397178 27 C 7.205017 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253065 2.785265 29 C 6.454876 5.534887 4.956619 3.746843 2.414286 30 C 5.092364 4.154118 3.784285 2.471717 1.397916 31 C 8.775004 7.728047 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825941 9.944631 11.274391 33 H 4.644020 5.315297 6.714491 7.299644 8.749061 34 H 3.870529 4.583441 6.219688 6.559720 7.924872 35 H 6.000106 7.053451 9.130944 8.871189 9.900858 36 H 1.080614 2.084953 4.448921 3.860596 4.914488 37 H 4.827792 3.478534 1.077196 2.227838 2.931297 38 H 6.191055 4.831546 2.704729 2.735679 2.158688 39 H 8.137435 6.859311 5.045370 4.639825 3.394119 40 H 6.934148 6.174694 5.898709 4.612131 3.394926 41 H 4.461765 3.764196 4.055201 2.659209 2.141463 42 H 2.690030 3.883690 6.084168 5.897230 7.090287 43 H 2.824692 3.557197 5.283775 5.475858 6.797075 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433713 13.669896 13.855807 12.831335 11.510476 33 H 9.619318 10.968808 11.509261 10.800010 9.427963 34 H 8.924517 10.201552 10.579951 9.758802 8.417822 35 H 11.140945 12.162580 12.076052 10.946874 9.806302 36 H 6.237847 7.306338 7.293497 6.203939 4.908268 37 H 2.876027 4.206239 5.250980 5.289531 4.302839 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288246 9.436575 9.547714 8.533196 7.248819 43 H 7.799619 9.052626 9.415957 8.609916 7.284269 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928817 4.153570 0.000000 34 H 11.964318 4.994228 3.572081 0.000000 35 H 13.280461 5.614158 7.027092 4.251232 0.000000 36 H 8.608950 6.639788 5.408614 4.507400 5.821526 37 H 6.581287 10.686171 7.341758 6.964650 10.052446 38 H 4.567735 12.459298 9.360151 8.835095 11.415518 39 H 2.664615 14.568432 11.695920 11.010574 13.124769 40 H 2.667203 13.149468 11.415258 10.275601 11.068296 41 H 4.584696 10.739289 8.978297 7.870160 8.950801 42 H 10.869887 4.577123 3.827890 4.524860 6.133987 43 H 10.791526 5.146400 2.780893 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589918 2.204805 0.000000 39 H 8.304155 4.648186 2.447511 0.000000 40 H 6.526452 6.310848 4.945001 4.290606 0.000000 41 H 4.100049 4.783141 4.286676 4.943769 2.473745 42 H 2.673121 7.055219 8.455068 10.365387 8.872114 43 H 3.378780 6.106332 7.748912 9.869355 9.142153 41 42 43 41 H 0.000000 42 H 6.512705 0.000000 43 H 6.771138 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356215 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709755044 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357633130 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= 0.000050 -0.000028 0.000016 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1896 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2716 1646. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000566 -0.000000171 -0.000000370 2 9 -0.000001723 0.000001606 0.000000714 3 9 0.000000249 -0.000000005 0.000000073 4 8 -0.000001144 -0.000000006 -0.000000401 5 1 -0.000001209 0.000000387 -0.000000153 6 7 -0.000002163 -0.000000230 -0.000000964 7 7 -0.000001132 -0.000000332 -0.000000732 8 7 -0.000001169 -0.000000443 -0.000000780 9 7 0.000000601 -0.000000184 0.000000074 10 7 0.000003287 -0.000000408 0.000000939 11 6 -0.000001605 -0.000000176 -0.000000826 12 6 -0.000001770 -0.000000350 -0.000001036 13 6 -0.000000647 -0.000000535 -0.000000718 14 6 -0.000000610 -0.000000055 -0.000000248 15 6 -0.000000695 0.000000493 0.000000057 16 6 -0.000001229 0.000000808 0.000000205 17 6 -0.000001250 0.000001154 0.000000514 18 6 -0.000000724 0.000001227 0.000000759 19 6 -0.000000187 0.000000722 0.000000650 20 6 -0.000000257 0.000000446 0.000000230 21 6 -0.000000043 -0.000000147 -0.000000088 22 6 0.000000094 -0.000000051 -0.000000123 23 6 0.000000025 -0.000000185 -0.000000124 24 6 0.000000545 -0.000000224 0.000000043 25 6 0.000001187 -0.000000271 0.000000260 26 6 0.000001186 -0.000000322 0.000000172 27 6 0.000001749 -0.000000353 0.000000359 28 6 0.000002267 -0.000000330 0.000000592 29 6 0.000002242 -0.000000280 0.000000648 30 6 0.000001709 -0.000000213 0.000000495 31 6 0.000002849 -0.000000404 0.000000735 32 1 -0.000001768 -0.000000114 -0.000000788 33 1 -0.000001965 -0.000000377 -0.000001086 34 1 -0.000001577 0.000000826 0.000000095 35 1 -0.000000779 0.000001545 0.000001021 36 1 0.000000377 -0.000000132 0.000000027 37 1 -0.000000108 -0.000000236 -0.000000224 38 1 0.000000787 -0.000000367 -0.000000014 39 1 0.000001745 -0.000000428 0.000000305 40 1 0.000002676 -0.000000250 0.000000834 41 1 0.000001690 -0.000000171 0.000000509 42 1 -0.000000241 -0.000000652 -0.000000649 43 1 -0.000000706 -0.000000810 -0.000000987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003287 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000022 Search for a local minimum. Step number 47 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 47 DE= -3.37D-11 DEPred=-6.80D-12 R= 4.95D+00 Trust test= 4.95D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 1 0 -1 1 0 Eigenvalues --- 0.00105 0.00386 0.00553 0.00636 0.01124 Eigenvalues --- 0.01183 0.01370 0.01518 0.01610 0.01840 Eigenvalues --- 0.01857 0.01881 0.01931 0.02074 0.02119 Eigenvalues --- 0.02122 0.02155 0.02183 0.02188 0.02225 Eigenvalues --- 0.02227 0.02240 0.02253 0.02254 0.02259 Eigenvalues --- 0.02304 0.02360 0.02467 0.02493 0.02523 Eigenvalues --- 0.02621 0.03554 0.03671 0.04748 0.05339 Eigenvalues --- 0.05565 0.06445 0.06486 0.07032 0.07498 Eigenvalues --- 0.07938 0.08220 0.09257 0.12143 0.12803 Eigenvalues --- 0.15593 0.15762 0.15900 0.15982 0.15995 Eigenvalues --- 0.16002 0.16009 0.16019 0.16065 0.16124 Eigenvalues --- 0.16150 0.16884 0.19855 0.21809 0.22052 Eigenvalues --- 0.22697 0.23010 0.23347 0.23644 0.23819 Eigenvalues --- 0.23967 0.24289 0.24863 0.24903 0.25003 Eigenvalues --- 0.25206 0.25785 0.25822 0.25970 0.26773 Eigenvalues --- 0.28046 0.29288 0.33087 0.33701 0.34858 Eigenvalues --- 0.34893 0.35419 0.35508 0.35803 0.35862 Eigenvalues --- 0.35876 0.35911 0.35953 0.36082 0.36212 Eigenvalues --- 0.36331 0.36456 0.36909 0.38798 0.40779 Eigenvalues --- 0.41091 0.41389 0.42158 0.42351 0.42970 Eigenvalues --- 0.43861 0.45191 0.45233 0.46216 0.46548 Eigenvalues --- 0.46951 0.47266 0.47379 0.48186 0.49776 Eigenvalues --- 0.50317 0.52177 0.52388 0.52630 0.53761 Eigenvalues --- 0.54428 0.54666 0.55594 0.56375 0.57185 Eigenvalues --- 0.60828 0.67243 1.28803 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-9.57922316D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.05296778D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003668 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 -0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91886 -0.00000 0.00000 0.00000 0.00000 2.91886 R19 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 -0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 -0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 -0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13431 D5 -2.85222 0.00000 0.00000 0.00000 0.00000 -2.85222 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 0.00000 0.00000 3.02519 D19 -0.11895 0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09302 D46 -3.03093 -0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90183 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00001 0.00001 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07770 0.00000 0.00000 0.00006 0.00006 -3.07765 D80 0.06457 0.00000 0.00000 0.00006 0.00006 0.06462 D81 0.07530 0.00000 0.00000 0.00006 0.00006 0.07536 D82 -3.06561 0.00000 0.00000 0.00006 0.00006 -3.06555 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00001 0.00001 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 -0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-8.531846D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233962 5.336064 7.763112 2 9 0 -0.209398 7.358293 1.454098 3 9 0 3.029562 10.099840 4.840816 4 8 0 2.783122 5.893664 5.091162 5 1 0 1.838034 5.707575 5.036008 6 7 0 4.851963 6.240104 1.504169 7 7 0 4.808770 8.241227 2.550053 8 7 0 4.710838 7.232896 3.444445 9 7 0 1.916307 7.709221 8.767770 10 7 0 -0.156708 9.187806 15.911228 11 6 0 4.895030 7.593321 1.406767 12 6 0 4.725914 6.052015 2.801496 13 6 0 4.463368 7.507973 4.834623 14 6 0 2.973940 7.286568 5.178663 15 6 0 2.074391 8.054484 4.161651 16 6 0 1.282075 7.344793 3.260260 17 6 0 0.549359 8.050819 2.323636 18 6 0 0.525412 9.443979 2.303929 19 6 0 1.347053 10.131596 3.171367 20 6 0 2.119890 9.440135 4.055791 21 6 0 2.621982 7.813804 6.505053 22 6 0 2.249851 7.098283 7.625129 23 6 0 1.780199 5.496557 9.376802 24 6 0 1.658573 6.838350 9.749277 25 6 0 1.271825 7.320941 11.080665 26 6 0 1.069438 6.441032 12.146922 27 6 0 0.701857 6.917132 13.391369 28 6 0 0.532261 8.290730 13.584712 29 6 0 0.734560 9.179567 12.524837 30 6 0 1.101582 8.693337 11.284909 31 6 0 0.152074 8.786244 14.868942 32 1 0 4.999131 8.114550 0.469855 33 1 0 4.645927 5.110872 3.316839 34 1 0 1.267077 6.266255 3.226284 35 1 0 -0.180078 9.936469 1.642539 36 1 0 2.637970 8.887358 6.627331 37 1 0 1.614045 4.623523 9.985535 38 1 0 1.201974 5.376805 12.016287 39 1 0 0.547092 6.233945 14.213275 40 1 0 0.602707 10.240431 12.678909 41 1 0 1.259811 9.370012 10.458548 42 1 0 4.745253 8.537387 5.020328 43 1 0 5.057007 6.840049 5.455608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061379 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932398 4.220820 0.000000 5 H 2.780625 4.443752 4.555198 0.964812 0.000000 6 N 6.844383 5.183651 5.417741 4.155315 4.673462 7 N 6.499661 5.211785 3.444940 4.008932 4.628675 8 N 5.327642 5.309042 3.604984 2.867283 3.621144 9 N 2.596559 7.624406 4.730261 4.191070 4.235417 10 N 9.324324 14.572526 11.555871 11.686223 11.591437 11 C 7.251180 5.110055 4.642768 4.574249 5.106139 12 C 5.598218 5.280071 4.839558 3.007006 3.667633 13 C 4.273580 5.769324 2.962028 2.344149 3.189728 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515063 3.609878 2.357350 2.456712 2.515620 16 C 5.021629 2.342412 3.625211 2.776890 2.478478 17 C 6.308382 1.345883 4.084861 4.159593 3.808994 18 C 7.042499 2.369018 3.624460 5.046846 4.811231 19 C 6.698348 3.614244 2.370423 4.869084 4.825962 20 C 5.531785 4.065521 1.370758 3.753575 3.869401 21 C 2.805792 5.808300 2.856881 2.389977 2.684933 22 C 1.767684 6.648093 4.167697 2.855954 2.967694 23 C 1.683940 8.378174 6.582271 4.419305 4.346304 24 C 2.555932 8.518782 6.050613 4.884166 4.850336 25 C 3.983918 9.739929 7.053201 6.339976 6.281833 26 C 4.668497 10.808019 8.402866 7.281489 7.189840 27 C 6.043542 11.980128 9.415934 8.618155 8.518567 28 C 6.746619 12.188983 9.271738 9.107837 9.025413 29 C 6.300377 11.259190 8.072058 8.381724 8.327961 30 C 4.995660 10.007290 6.871804 7.002017 6.964617 31 C 8.168894 13.495472 10.515170 10.530642 10.440654 32 H 8.279960 5.354385 5.189015 5.585652 6.052752 33 H 5.063362 5.665235 5.461222 2.689058 3.346022 34 H 4.731061 2.552091 4.517681 2.432074 1.978185 35 H 8.028246 2.585220 4.534032 6.084228 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142720 7.646037 5.189884 5.071800 38 H 4.376775 10.838731 8.782626 7.122115 7.016999 39 H 6.727281 12.830940 10.437950 9.398327 9.282554 40 H 7.132943 11.617342 8.206407 9.012353 8.971441 41 H 4.948443 9.342683 5.934947 6.573759 6.568997 42 H 4.906925 6.217462 2.327463 3.293060 4.057093 43 H 3.944126 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441562 12 C 1.316937 2.205162 1.344653 6.799754 14.336606 13 C 3.584748 2.424092 1.438577 4.690167 12.118503 14 C 4.257225 3.344782 2.455037 3.765490 11.340353 15 C 4.250775 3.179457 2.853111 4.621745 12.013109 16 C 4.128958 3.707501 3.435529 5.555873 12.865216 17 C 4.739475 4.269672 4.386698 6.596370 13.653349 18 C 5.442745 4.455821 4.869030 6.835584 13.626794 19 C 5.496149 3.992870 4.448829 6.124678 12.862974 20 C 4.920893 3.306765 3.458129 5.023968 12.074683 21 C 5.697209 4.539466 3.750746 2.372510 9.903794 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483333 7.956755 6.840788 2.298984 7.750849 24 C 8.862135 7.982520 7.015903 1.337236 6.839944 25 C 10.280801 9.280530 8.375346 2.432201 5.372172 26 C 11.296728 10.455773 9.466782 3.707312 4.818527 27 C 12.609015 11.668508 10.729070 4.845613 3.498969 28 C 12.992475 11.834470 11.018373 5.045460 2.586909 29 C 12.126358 10.815543 10.102170 4.204045 3.501724 30 C 10.758558 9.499755 8.753999 2.822809 4.819816 31 C 14.394059 13.180928 12.398159 6.441801 1.158861 32 H 2.145929 2.092728 3.115864 8.861348 16.314734 33 H 2.145550 3.227011 2.126848 6.626832 14.082093 34 H 3.977156 4.111130 3.583501 5.762961 13.094672 35 H 6.245294 5.346590 5.871731 7.753991 14.288336 36 H 6.177095 4.664124 4.143041 2.547604 9.700064 37 H 9.221227 8.864561 7.693167 3.331043 7.686487 38 H 11.161197 10.527272 9.446358 4.062425 5.616076 39 H 13.418394 12.578625 11.588890 5.805576 3.479034 40 H 12.606887 11.148162 10.545015 4.840411 3.483190 41 H 10.143017 8.741485 8.103980 2.459257 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960936 43 H 4.001980 3.235300 2.078205 4.646491 11.916996 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244041 3.200696 1.544597 0.000000 15 C 3.969642 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706989 3.553290 2.558529 1.394249 17 C 4.464842 4.654802 4.681795 3.822807 2.388312 18 C 4.829430 5.421919 5.065573 4.349001 2.789473 19 C 4.705825 5.310036 4.400141 3.843200 2.413313 20 C 4.257869 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522046 3.585307 2.558310 3.597331 23 C 8.810224 7.226369 5.645935 4.717364 5.816127 24 C 8.980095 7.635349 5.698166 4.777195 5.733537 25 C 10.333737 9.060107 7.016692 6.142638 7.003924 26 C 11.459226 10.042815 8.131841 7.273149 8.208393 27 C 12.714976 11.361640 9.365680 8.529207 9.400272 28 C 12.954631 11.784580 9.624467 8.810891 9.551338 29 C 11.976525 10.966123 8.708480 7.909775 8.544229 30 C 10.638513 9.595867 7.369727 6.539951 7.217707 31 C 14.323018 13.191636 10.995853 10.203600 10.903066 32 H 1.077182 3.124939 4.439164 5.192285 4.710315 33 H 3.142129 1.075976 2.843078 3.315959 3.998919 34 H 4.270104 3.491403 3.787466 2.786791 2.173575 35 H 5.594877 6.364033 6.135844 5.428995 3.869163 36 H 5.832936 5.199586 2.906645 2.184959 2.662871 37 H 9.652970 7.958312 6.555196 5.661019 6.775031 38 H 11.450481 9.888702 8.170365 7.317114 8.344242 39 H 13.592612 12.154190 10.243020 9.413916 10.328705 40 H 12.348782 11.493779 9.159905 8.402485 8.915599 41 H 9.914948 9.036228 6.734872 5.929264 6.484217 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672921 4.970163 4.255710 2.982605 22 C 4.477660 5.648436 6.065571 5.463701 4.270988 23 C 6.409070 7.601734 8.196472 7.757488 6.631768 24 C 6.519630 7.605299 7.969100 7.362840 6.276773 25 C 7.820448 8.817042 9.060658 8.394191 7.386410 26 C 8.935030 9.967891 10.305250 9.708652 8.692783 27 C 10.156718 11.126689 11.373101 10.733010 9.773913 28 C 10.394774 11.263644 11.339581 10.606151 9.728414 29 C 9.460368 10.265129 10.226466 9.421726 8.585556 30 C 8.139173 9.001232 9.030694 8.243689 7.338583 31 C 11.752284 12.573121 12.587754 11.835169 11.010182 32 H 4.711198 4.820896 5.014516 4.970343 4.786036 33 H 4.038453 5.139223 6.064688 6.009276 5.066500 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262564 8.460769 9.133947 8.766017 7.656206 38 H 8.974820 10.075899 10.551281 10.042992 8.984582 39 H 11.033708 12.027657 12.334395 11.736923 10.766978 40 H 9.877106 10.584372 10.405793 9.537257 8.792070 41 H 7.477791 8.271748 8.187956 7.327390 6.460647 42 H 4.063708 5.011430 5.099783 4.184248 2.939016 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547542 1.468014 0.000000 26 C 6.010456 4.719318 3.011773 2.500729 1.397178 27 C 7.205015 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203005 4.253064 2.785264 29 C 6.454879 5.534888 4.956616 3.746843 2.414286 30 C 5.092368 4.154119 3.784283 2.471717 1.397916 31 C 8.775006 7.728047 6.605788 5.681092 4.213312 32 H 6.493451 7.732353 9.825940 9.944631 11.274392 33 H 4.644018 5.315294 6.714485 7.299639 8.749056 34 H 3.870530 4.583444 6.219695 6.559725 7.924878 35 H 6.000108 7.053456 9.130954 8.871199 9.900871 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931295 38 H 6.191048 4.831542 2.704730 2.735677 2.158687 39 H 8.137432 6.859310 5.045370 4.639825 3.394118 40 H 6.934154 6.174696 5.898706 4.612131 3.394926 41 H 4.461773 3.764200 4.055198 2.659209 2.141463 42 H 2.690030 3.883689 6.084164 5.897226 7.090285 43 H 2.824691 3.557194 5.283768 5.475852 6.797068 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433706 13.669890 13.855809 12.831345 11.510485 33 H 9.619302 10.968793 11.509256 10.800014 9.427968 34 H 8.924539 10.201572 10.579957 9.758794 8.417812 35 H 11.140980 12.162616 12.076067 10.946866 9.806290 36 H 6.237844 7.306335 7.293499 6.203945 4.908275 37 H 2.876026 4.206237 5.250975 5.289526 4.302834 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400257 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288225 9.436557 9.547713 8.533212 7.248837 43 H 7.799590 9.052601 9.415952 8.609930 7.284286 31 32 33 34 35 31 C 0.000000 32 H 15.207854 0.000000 33 H 12.928812 4.153570 0.000000 34 H 11.964325 4.994228 3.572078 0.000000 35 H 13.280478 5.614159 7.027090 4.251232 0.000000 36 H 8.608952 6.639791 5.408614 4.507400 5.821527 37 H 6.581282 10.686171 7.341753 6.964656 10.052456 38 H 4.567735 12.459283 9.360125 8.835130 11.415570 39 H 2.664615 14.568421 11.695899 11.010604 13.124819 40 H 2.667203 13.149484 11.415269 10.275582 11.068271 41 H 4.584696 10.739306 8.978311 7.870134 8.950764 42 H 10.869886 4.577122 3.827890 4.524859 6.133985 43 H 10.791520 5.146400 2.780895 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589910 2.204810 0.000000 39 H 8.304150 4.648185 2.447512 0.000000 40 H 6.526462 6.310841 4.945002 4.290606 0.000000 41 H 4.100061 4.783135 4.286676 4.943769 2.473746 42 H 2.673122 7.055216 8.455031 10.365359 8.872143 43 H 3.378780 6.106326 7.748863 9.869317 9.142181 41 42 43 41 H 0.000000 42 H 6.512743 0.000000 43 H 6.771176 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356219 0.0584773 0.0557155 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7707848738 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7355726834 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= -0.000054 0.000031 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 2465 2432. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3052 2906. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000503 -0.000000129 -0.000000342 2 9 -0.000001752 0.000001566 0.000000675 3 9 0.000000236 -0.000000051 0.000000073 4 8 -0.000001157 0.000000078 -0.000000449 5 1 -0.000001246 0.000000357 -0.000000152 6 7 -0.000002096 -0.000000204 -0.000001012 7 7 -0.000001087 -0.000000317 -0.000000689 8 7 -0.000001162 -0.000000390 -0.000000845 9 7 0.000000601 -0.000000145 0.000000121 10 7 0.000003284 -0.000000417 0.000000926 11 6 -0.000001691 -0.000000250 -0.000000808 12 6 -0.000001802 -0.000000336 -0.000000986 13 6 -0.000000636 -0.000000503 -0.000000725 14 6 -0.000000656 -0.000000086 -0.000000316 15 6 -0.000000671 0.000000410 0.000000080 16 6 -0.000001162 0.000000791 0.000000269 17 6 -0.000001204 0.000001216 0.000000583 18 6 -0.000000757 0.000001219 0.000000749 19 6 -0.000000254 0.000000793 0.000000579 20 6 -0.000000182 0.000000396 0.000000295 21 6 -0.000000046 -0.000000045 -0.000000085 22 6 0.000000015 -0.000000188 -0.000000099 23 6 0.000000001 -0.000000224 -0.000000170 24 6 0.000000653 -0.000000191 0.000000039 25 6 0.000001150 -0.000000254 0.000000214 26 6 0.000001182 -0.000000338 0.000000211 27 6 0.000001710 -0.000000360 0.000000344 28 6 0.000002260 -0.000000325 0.000000616 29 6 0.000002275 -0.000000289 0.000000678 30 6 0.000001705 -0.000000206 0.000000479 31 6 0.000002865 -0.000000395 0.000000722 32 1 -0.000001771 -0.000000116 -0.000000784 33 1 -0.000001953 -0.000000381 -0.000001105 34 1 -0.000001579 0.000000812 0.000000087 35 1 -0.000000764 0.000001547 0.000001034 36 1 0.000000363 -0.000000137 0.000000032 37 1 -0.000000115 -0.000000230 -0.000000245 38 1 0.000000761 -0.000000360 -0.000000010 39 1 0.000001738 -0.000000432 0.000000296 40 1 0.000002687 -0.000000242 0.000000832 41 1 0.000001715 -0.000000168 0.000000519 42 1 -0.000000244 -0.000000653 -0.000000657 43 1 -0.000000710 -0.000000825 -0.000000975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003284 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000072 RMS 0.000000016 Search for a local minimum. Step number 48 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 48 DE= 3.32D-11 DEPred=-8.53D-12 R=-3.89D+00 Trust test=-3.89D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00103 0.00380 0.00552 0.00636 0.01129 Eigenvalues --- 0.01185 0.01374 0.01517 0.01611 0.01840 Eigenvalues --- 0.01852 0.01880 0.01939 0.02073 0.02119 Eigenvalues --- 0.02122 0.02154 0.02183 0.02188 0.02225 Eigenvalues --- 0.02227 0.02239 0.02254 0.02254 0.02259 Eigenvalues --- 0.02304 0.02361 0.02467 0.02493 0.02523 Eigenvalues --- 0.02622 0.03555 0.03671 0.04744 0.05339 Eigenvalues --- 0.05565 0.06448 0.06486 0.07031 0.07499 Eigenvalues --- 0.07939 0.08219 0.09260 0.12139 0.12803 Eigenvalues --- 0.15589 0.15754 0.15902 0.15982 0.15995 Eigenvalues --- 0.16002 0.16009 0.16020 0.16065 0.16124 Eigenvalues --- 0.16150 0.16883 0.19863 0.21823 0.22052 Eigenvalues --- 0.22706 0.23011 0.23355 0.23645 0.23817 Eigenvalues --- 0.23966 0.24288 0.24858 0.24905 0.25004 Eigenvalues --- 0.25212 0.25780 0.25817 0.25975 0.26776 Eigenvalues --- 0.28048 0.29305 0.33091 0.33692 0.34864 Eigenvalues --- 0.34894 0.35418 0.35508 0.35803 0.35862 Eigenvalues --- 0.35876 0.35912 0.35954 0.36082 0.36215 Eigenvalues --- 0.36332 0.36456 0.36919 0.38808 0.40781 Eigenvalues --- 0.41111 0.41422 0.42158 0.42352 0.42971 Eigenvalues --- 0.43866 0.45189 0.45233 0.46217 0.46551 Eigenvalues --- 0.46954 0.47266 0.47380 0.48191 0.49790 Eigenvalues --- 0.50316 0.52175 0.52389 0.52632 0.53751 Eigenvalues --- 0.54428 0.54667 0.55601 0.56388 0.57185 Eigenvalues --- 0.60844 0.67266 1.28803 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-4.19714728D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02650181D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002389 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 -0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 -0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91886 0.00000 0.00000 0.00000 0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 -0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 -0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 -0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 -0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 -0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 -0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85222 -0.00000 0.00000 -0.00000 -0.00000 -2.85223 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02519 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24490 D24 2.93062 0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09302 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90183 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 -0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 -0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 -0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00000 -0.00000 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07765 -0.00000 0.00000 -0.00004 -0.00004 -3.07768 D80 0.06462 -0.00000 0.00000 -0.00004 -0.00004 0.06459 D81 0.07536 -0.00000 0.00000 -0.00004 -0.00004 0.07532 D82 -3.06555 -0.00000 0.00000 -0.00004 -0.00004 -3.06559 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00000 -0.00000 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 -0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 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=-3.512550D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233976 5.336064 7.763115 2 9 0 -0.209402 7.358274 1.454105 3 9 0 3.029551 10.099841 4.840813 4 8 0 2.783132 5.893664 5.091163 5 1 0 1.838045 5.707571 5.036012 6 7 0 4.851966 6.240113 1.504167 7 7 0 4.808762 8.241237 2.550050 8 7 0 4.710839 7.232906 3.444443 9 7 0 1.916310 7.709220 8.767771 10 7 0 -0.156715 9.187809 15.911224 11 6 0 4.895024 7.593331 1.406764 12 6 0 4.725921 6.052024 2.801494 13 6 0 4.463370 7.507982 4.834621 14 6 0 2.973944 7.286569 5.178664 15 6 0 2.074389 8.054479 4.161652 16 6 0 1.282075 7.344783 3.260264 17 6 0 0.549353 8.050805 2.323641 18 6 0 0.525400 9.443965 2.303933 19 6 0 1.347039 10.131587 3.171368 20 6 0 2.119881 9.440130 4.055791 21 6 0 2.621985 7.813804 6.505054 22 6 0 2.249858 7.098282 7.625130 23 6 0 1.780210 5.496556 9.376804 24 6 0 1.658578 6.838349 9.749277 25 6 0 1.271826 7.320941 11.080665 26 6 0 1.069397 6.441029 12.146912 27 6 0 0.701814 6.917130 13.391358 28 6 0 0.532259 8.290732 13.584710 29 6 0 0.734600 9.179571 12.524845 30 6 0 1.101623 8.693341 11.284918 31 6 0 0.152070 8.786247 14.868939 32 1 0 4.999119 8.114559 0.469852 33 1 0 4.645941 5.110881 3.316837 34 1 0 1.267082 6.266245 3.226288 35 1 0 -0.180094 9.936451 1.642543 36 1 0 2.637968 8.887359 6.627331 37 1 0 1.614062 4.623521 9.985538 38 1 0 1.201898 5.376799 12.016269 39 1 0 0.547015 6.233940 14.213255 40 1 0 0.602779 10.240438 12.678925 41 1 0 1.259885 9.370017 10.458566 42 1 0 4.745251 8.537396 5.020325 43 1 0 5.057014 6.840061 5.455605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061377 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443751 4.555198 0.964812 0.000000 6 N 6.844385 5.183651 5.417739 4.155315 4.673462 7 N 6.499661 5.211784 3.444938 4.008931 4.628675 8 N 5.327644 5.309043 3.604982 2.867283 3.621144 9 N 2.596559 7.624403 4.730261 4.191070 4.235416 10 N 9.324325 14.572518 11.555868 11.686223 11.591435 11 C 7.251181 5.110054 4.642766 4.574248 5.106138 12 C 5.598220 5.280072 4.839557 3.007006 3.667634 13 C 4.273582 5.769324 2.962028 2.344149 3.189729 14 C 3.321356 4.900120 2.834032 1.408633 1.950346 15 C 4.515062 3.609878 2.357350 2.456711 2.515620 16 C 5.021627 2.342412 3.625211 2.776889 2.478477 17 C 6.308380 1.345883 4.084861 4.159592 3.808994 18 C 7.042496 2.369018 3.624460 5.046845 4.811231 19 C 6.698346 3.614244 2.370423 4.869083 4.825962 20 C 5.531783 4.065521 1.370758 3.753574 3.869401 21 C 2.805791 5.808299 2.856881 2.389977 2.684933 22 C 1.767684 6.648091 4.167697 2.855954 2.967693 23 C 1.683940 8.378168 6.582271 4.419306 4.346302 24 C 2.555932 8.518777 6.050613 4.884166 4.850334 25 C 3.983919 9.739923 7.053200 6.339976 6.281831 26 C 4.668498 10.807997 8.402868 7.281489 7.189832 27 C 6.043543 11.980106 9.415934 8.618155 8.518560 28 C 6.746620 12.188976 9.271736 9.107838 9.025411 29 C 6.300378 11.259199 8.072053 8.381724 8.327965 30 C 4.995661 10.007301 6.871800 7.002018 6.964622 31 C 8.168895 13.495464 10.515167 10.530642 10.440652 32 H 8.279960 5.354383 5.189012 5.585651 6.052752 33 H 5.063365 5.665236 5.461221 2.689059 3.346024 34 H 4.731058 2.552091 4.517681 2.432074 1.978185 35 H 8.028243 2.585220 4.534032 6.084227 5.785495 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142715 7.646036 5.189883 5.071798 38 H 4.376776 10.838696 8.782631 7.122116 7.016985 39 H 6.727282 12.830908 10.437952 9.398328 9.282543 40 H 7.132943 11.617362 8.206399 9.012353 8.971448 41 H 4.948443 9.342710 5.934939 6.573760 6.569008 42 H 4.906926 6.217463 2.327462 3.293060 4.057093 43 H 3.944129 6.634431 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031094 0.000000 10 N 15.535092 14.285410 13.525361 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799755 14.336607 13 C 3.584748 2.424092 1.438577 4.690168 12.118504 14 C 4.257224 3.344781 2.455037 3.765490 11.340353 15 C 4.250774 3.179455 2.853111 4.621744 12.013106 16 C 4.128958 3.707500 3.435530 5.555871 12.865211 17 C 4.739475 4.269671 4.386698 6.596367 13.653341 18 C 5.442744 4.455819 4.869030 6.835581 13.626786 19 C 5.496148 3.992867 4.448829 6.124676 12.862968 20 C 4.920892 3.306763 3.458128 5.023967 12.074678 21 C 5.697208 4.539465 3.750746 2.372510 9.903793 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483335 7.956756 6.840790 2.298984 7.750850 24 C 8.862136 7.982520 7.015905 1.337236 6.839945 25 C 10.280803 9.280531 8.375348 2.432201 5.372172 26 C 11.296734 10.455781 9.466792 3.707313 4.818527 27 C 12.609021 11.668515 10.729078 4.845613 3.498969 28 C 12.992476 11.834469 11.018374 5.045460 2.586909 29 C 12.126354 10.815536 10.102163 4.204043 3.501724 30 C 10.758554 9.499747 8.753991 2.822807 4.819816 31 C 14.394059 13.180927 12.398160 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314732 33 H 2.145550 3.227011 2.126848 6.626834 14.082096 34 H 3.977157 4.111130 3.583502 5.762959 13.094668 35 H 6.245293 5.346589 5.871731 7.753988 14.288326 36 H 6.177095 4.664122 4.143041 2.547604 9.700062 37 H 9.221228 8.864561 7.693169 3.331043 7.686490 38 H 11.161209 10.527287 9.446376 4.062427 5.616076 39 H 13.418403 12.578635 11.588903 5.805577 3.479034 40 H 12.606879 11.148148 10.545003 4.840409 3.483190 41 H 10.143007 8.741470 8.103965 2.459253 5.636616 42 H 4.201460 2.488775 2.046042 4.767822 11.960936 43 H 4.001980 3.235301 2.078205 4.646493 11.916999 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969640 3.590331 2.541413 1.559871 0.000000 16 C 4.068247 3.706989 3.553291 2.558529 1.394249 17 C 4.464840 4.654802 4.681796 3.822807 2.388312 18 C 4.829428 5.421919 5.065573 4.349001 2.789473 19 C 4.705823 5.310036 4.400141 3.843200 2.413313 20 C 4.257866 4.454656 3.135556 2.574508 1.390433 21 C 5.586400 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522047 3.585308 2.558310 3.597330 23 C 8.810225 7.226372 5.645937 4.717364 5.816125 24 C 8.980095 7.635351 5.698168 4.777196 5.733535 25 C 10.333737 9.060109 7.016694 6.142638 7.003922 26 C 11.459232 10.042824 8.131853 7.273150 8.208386 27 C 12.714981 11.361648 9.365690 8.529209 9.400265 28 C 12.954631 11.784581 9.624469 8.810890 9.551335 29 C 11.976519 10.966118 8.708472 7.909773 8.544230 30 C 10.638507 9.595861 7.369718 6.539949 7.217709 31 C 14.323017 13.191638 10.995854 10.203600 10.903063 32 H 1.077182 3.124939 4.439164 5.192284 4.710313 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270103 3.491404 3.787466 2.786791 2.173575 35 H 5.594875 6.364033 6.135844 5.428995 3.869163 36 H 5.832934 5.199586 2.906645 2.184959 2.662870 37 H 9.652970 7.958314 6.555197 5.661019 6.775029 38 H 11.450493 9.888718 8.170386 7.317118 8.344232 39 H 13.592620 12.154202 10.243036 9.413918 10.328695 40 H 12.348771 11.493770 9.159890 8.402481 8.915604 41 H 9.914936 9.036217 6.734853 5.929260 6.484225 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672920 4.970162 4.255710 2.982605 22 C 4.477658 5.648434 6.065569 5.463700 4.270987 23 C 6.409067 7.601730 8.196468 7.757485 6.631766 24 C 6.519626 7.605295 7.969096 7.362837 6.276771 25 C 7.820444 8.817037 9.060652 8.394187 7.386408 26 C 8.935016 9.967872 10.305232 9.708640 8.692777 27 C 10.156705 11.126672 11.373083 10.732998 9.773907 28 C 10.394770 11.263638 11.339574 10.606145 9.728410 29 C 9.460372 10.265135 10.226472 9.421728 8.585556 30 C 8.139179 9.001241 9.030701 8.243693 7.338584 31 C 11.752279 12.573115 12.587746 11.835162 11.010178 32 H 4.711197 4.820894 5.014513 4.970340 4.786033 33 H 4.038454 5.139224 6.064689 6.009276 5.066500 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893364 2.680818 37 H 7.262561 8.460765 9.133943 8.766014 7.656205 38 H 8.974799 10.075871 10.551254 10.042975 8.984574 39 H 11.033689 12.027632 12.334370 11.736906 10.766970 40 H 9.877117 10.584387 10.405807 9.537265 8.792072 41 H 7.477808 8.271770 8.187978 7.327403 6.460653 42 H 4.063709 5.011430 5.099784 4.184248 2.939017 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010458 4.719320 3.011774 2.500729 1.397178 27 C 7.205017 5.973160 4.392905 3.766477 2.413976 28 C 7.397023 6.315748 5.203006 4.253064 2.785264 29 C 6.454877 5.534887 4.956618 3.746843 2.414286 30 C 5.092365 4.154118 3.784284 2.471717 1.397916 31 C 8.775005 7.728047 6.605789 5.681092 4.213312 32 H 6.493449 7.732352 9.825941 9.944630 11.274391 33 H 4.644019 5.315296 6.714489 7.299642 8.749059 34 H 3.870530 4.583442 6.219691 6.559722 7.924875 35 H 6.000107 7.053454 9.130949 8.871194 9.900864 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478534 1.077196 2.227838 2.931297 38 H 6.191053 4.831545 2.704730 2.735678 2.158688 39 H 8.137434 6.859311 5.045370 4.639825 3.394118 40 H 6.934150 6.174694 5.898708 4.612131 3.394926 41 H 4.461768 3.764197 4.055200 2.659209 2.141463 42 H 2.690030 3.883690 6.084166 5.897228 7.090286 43 H 2.824692 3.557196 5.283772 5.475856 6.797072 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381501 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433710 13.669893 13.855807 12.831338 11.510479 33 H 9.619313 10.968803 11.509259 10.800011 9.427964 34 H 8.924525 10.201559 10.579954 9.758799 8.417819 35 H 11.140959 12.162594 12.076059 10.946873 9.806299 36 H 6.237846 7.306337 7.293498 6.203941 4.908270 37 H 2.876027 4.206239 5.250978 5.289530 4.302837 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288238 9.436569 9.547714 8.533202 7.248825 43 H 7.799609 9.052617 9.415955 8.609920 7.284274 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928815 4.153570 0.000000 34 H 11.964321 4.994227 3.572079 0.000000 35 H 13.280468 5.614156 7.027090 4.251232 0.000000 36 H 8.608950 6.639789 5.408614 4.507400 5.821526 37 H 6.581285 10.686170 7.341756 6.964653 10.052451 38 H 4.567735 12.459293 9.360142 8.835108 11.415538 39 H 2.664615 14.568428 11.695913 11.010585 13.124788 40 H 2.667203 13.149473 11.415262 10.275595 11.068289 41 H 4.584696 10.739295 8.978302 7.870152 8.950790 42 H 10.869886 4.577122 3.827890 4.524859 6.133986 43 H 10.791523 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589916 2.204807 0.000000 39 H 8.304153 4.648186 2.447511 0.000000 40 H 6.526455 6.310846 4.945001 4.290606 0.000000 41 H 4.100053 4.783139 4.286676 4.943769 2.473745 42 H 2.673122 7.055218 8.455055 10.365377 8.872123 43 H 3.378780 6.106329 7.748895 9.869342 9.142162 41 42 43 41 H 0.000000 42 H 6.512718 0.000000 43 H 6.771151 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356217 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709400230 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357278303 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2108. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3141 517. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2108. Iteration 1 A^-1*A deviation from orthogonality is 3.92D-15 for 1692 219. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000557 -0.000000145 -0.000000339 2 9 -0.000001730 0.000001592 0.000000701 3 9 0.000000286 0.000000014 0.000000103 4 8 -0.000001140 0.000000015 -0.000000400 5 1 -0.000001219 0.000000376 -0.000000157 6 7 -0.000002144 -0.000000208 -0.000000991 7 7 -0.000001113 -0.000000350 -0.000000724 8 7 -0.000001178 -0.000000432 -0.000000801 9 7 0.000000611 -0.000000170 0.000000055 10 7 0.000003292 -0.000000413 0.000000927 11 6 -0.000001630 -0.000000187 -0.000000835 12 6 -0.000001770 -0.000000338 -0.000000999 13 6 -0.000000664 -0.000000541 -0.000000705 14 6 -0.000000616 -0.000000020 -0.000000284 15 6 -0.000000683 0.000000399 0.000000084 16 6 -0.000001207 0.000000819 0.000000224 17 6 -0.000001229 0.000001203 0.000000535 18 6 -0.000000731 0.000001210 0.000000759 19 6 -0.000000245 0.000000771 0.000000588 20 6 -0.000000265 0.000000401 0.000000231 21 6 -0.000000043 -0.000000143 -0.000000106 22 6 0.000000073 -0.000000090 -0.000000096 23 6 0.000000022 -0.000000208 -0.000000156 24 6 0.000000556 -0.000000223 0.000000046 25 6 0.000001185 -0.000000260 0.000000255 26 6 0.000001183 -0.000000340 0.000000177 27 6 0.000001739 -0.000000353 0.000000362 28 6 0.000002265 -0.000000335 0.000000610 29 6 0.000002249 -0.000000273 0.000000656 30 6 0.000001719 -0.000000209 0.000000474 31 6 0.000002841 -0.000000397 0.000000749 32 1 -0.000001768 -0.000000116 -0.000000789 33 1 -0.000001964 -0.000000382 -0.000001086 34 1 -0.000001581 0.000000831 0.000000093 35 1 -0.000000769 0.000001537 0.000001037 36 1 0.000000375 -0.000000128 0.000000032 37 1 -0.000000106 -0.000000233 -0.000000226 38 1 0.000000781 -0.000000366 -0.000000018 39 1 0.000001742 -0.000000431 0.000000301 40 1 0.000002680 -0.000000244 0.000000832 41 1 0.000001695 -0.000000171 0.000000513 42 1 -0.000000238 -0.000000652 -0.000000650 43 1 -0.000000702 -0.000000814 -0.000000984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003292 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000052 RMS 0.000000012 Search for a local minimum. Step number 49 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 49 DE= -2.23D-11 DEPred=-3.51D-12 R= 6.34D+00 Trust test= 6.34D+00 RLast= 7.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00104 0.00384 0.00551 0.00636 0.01125 Eigenvalues --- 0.01184 0.01371 0.01517 0.01610 0.01840 Eigenvalues --- 0.01855 0.01880 0.01934 0.02073 0.02119 Eigenvalues --- 0.02122 0.02155 0.02183 0.02188 0.02225 Eigenvalues --- 0.02227 0.02240 0.02253 0.02254 0.02259 Eigenvalues --- 0.02304 0.02361 0.02467 0.02493 0.02523 Eigenvalues --- 0.02622 0.03555 0.03671 0.04747 0.05340 Eigenvalues --- 0.05565 0.06447 0.06486 0.07037 0.07497 Eigenvalues --- 0.07938 0.08220 0.09260 0.12141 0.12803 Eigenvalues --- 0.15591 0.15749 0.15901 0.15981 0.15995 Eigenvalues --- 0.16002 0.16009 0.16020 0.16063 0.16125 Eigenvalues --- 0.16150 0.16879 0.19856 0.21814 0.22052 Eigenvalues --- 0.22696 0.23011 0.23352 0.23644 0.23813 Eigenvalues --- 0.23967 0.24290 0.24861 0.24906 0.25004 Eigenvalues --- 0.25213 0.25786 0.25817 0.25978 0.26785 Eigenvalues --- 0.28055 0.29306 0.33090 0.33704 0.34861 Eigenvalues --- 0.34894 0.35417 0.35508 0.35804 0.35863 Eigenvalues --- 0.35876 0.35911 0.35954 0.36083 0.36217 Eigenvalues --- 0.36333 0.36457 0.36923 0.38779 0.40786 Eigenvalues --- 0.41111 0.41410 0.42164 0.42353 0.42971 Eigenvalues --- 0.43867 0.45188 0.45230 0.46218 0.46549 Eigenvalues --- 0.46957 0.47267 0.47384 0.48201 0.49808 Eigenvalues --- 0.50321 0.52179 0.52387 0.52634 0.53751 Eigenvalues --- 0.54427 0.54662 0.55598 0.56404 0.57188 Eigenvalues --- 0.60844 0.67269 1.28801 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-2.33207265D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04302845D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001690 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 -0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 -0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 -0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 -0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 -0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 -0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 -0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 -0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 -0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13431 D5 -2.85223 -0.00000 0.00000 0.00000 0.00000 -2.85223 D6 -0.77522 -0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24490 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90183 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00000 0.00000 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07768 0.00000 0.00000 0.00003 0.00003 -3.07766 D80 0.06459 0.00000 0.00000 0.00003 0.00003 0.06461 D81 0.07532 0.00000 0.00000 0.00003 0.00003 0.07535 D82 -3.06559 0.00000 0.00000 0.00003 0.00003 -3.06556 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 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=-1.812919D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233966 5.336064 7.763113 2 9 0 -0.209399 7.358287 1.454099 3 9 0 3.029559 10.099840 4.840815 4 8 0 2.783125 5.893664 5.091162 5 1 0 1.838037 5.707574 5.036010 6 7 0 4.851964 6.240107 1.504169 7 7 0 4.808767 8.241230 2.550052 8 7 0 4.710838 7.232899 3.444444 9 7 0 1.916308 7.709221 8.767770 10 7 0 -0.156710 9.187807 15.911227 11 6 0 4.895028 7.593324 1.406766 12 6 0 4.725916 6.052018 2.801496 13 6 0 4.463369 7.507976 4.834623 14 6 0 2.973941 7.286568 5.178663 15 6 0 2.074390 8.054482 4.161651 16 6 0 1.282075 7.344790 3.260261 17 6 0 0.549357 8.050815 2.323637 18 6 0 0.525409 9.443975 2.303930 19 6 0 1.347049 10.131593 3.171367 20 6 0 2.119887 9.440133 4.055791 21 6 0 2.621982 7.813804 6.505053 22 6 0 2.249853 7.098283 7.625129 23 6 0 1.780202 5.496557 9.376802 24 6 0 1.658574 6.838349 9.749277 25 6 0 1.271825 7.320941 11.080665 26 6 0 1.069426 6.441031 12.146919 27 6 0 0.701845 6.917131 13.391366 28 6 0 0.532261 8.290731 13.584712 29 6 0 0.734572 9.179568 12.524840 30 6 0 1.101594 8.693338 11.284911 31 6 0 0.152073 8.786245 14.868941 32 1 0 4.999128 8.114552 0.469854 33 1 0 4.645931 5.110875 3.316838 34 1 0 1.267079 6.266252 3.226285 35 1 0 -0.180082 9.936464 1.642540 36 1 0 2.637969 8.887359 6.627331 37 1 0 1.614050 4.623523 9.985536 38 1 0 1.201952 5.376803 12.016282 39 1 0 0.547070 6.233943 14.213269 40 1 0 0.602728 10.240433 12.678914 41 1 0 1.259832 9.370013 10.458554 42 1 0 4.745252 8.537389 5.020327 43 1 0 5.057009 6.840053 5.455607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061379 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780624 4.443752 4.555198 0.964812 0.000000 6 N 6.844384 5.183650 5.417741 4.155315 4.673462 7 N 6.499661 5.211784 3.444940 4.008932 4.628675 8 N 5.327643 5.309042 3.604983 2.867283 3.621144 9 N 2.596559 7.624406 4.730261 4.191070 4.235417 10 N 9.324324 14.572524 11.555870 11.686223 11.591436 11 C 7.251180 5.110055 4.642768 4.574249 5.106139 12 C 5.598218 5.280071 4.839558 3.007006 3.667634 13 C 4.273581 5.769324 2.962028 2.344149 3.189728 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515063 3.609878 2.357350 2.456711 2.515620 16 C 5.021629 2.342412 3.625211 2.776890 2.478478 17 C 6.308382 1.345883 4.084861 4.159593 3.808995 18 C 7.042498 2.369018 3.624460 5.046846 4.811231 19 C 6.698347 3.614244 2.370423 4.869083 4.825962 20 C 5.531784 4.065520 1.370758 3.753575 3.869401 21 C 2.805792 5.808300 2.856881 2.389977 2.684932 22 C 1.767684 6.648093 4.167697 2.855954 2.967693 23 C 1.683940 8.378173 6.582271 4.419305 4.346304 24 C 2.555932 8.518781 6.050613 4.884166 4.850335 25 C 3.983919 9.739928 7.053201 6.339976 6.281832 26 C 4.668497 10.808013 8.402867 7.281489 7.189837 27 C 6.043542 11.980122 9.415934 8.618155 8.518565 28 C 6.746619 12.188981 9.271737 9.107837 9.025412 29 C 6.300377 11.259193 8.072057 8.381724 8.327962 30 C 4.995661 10.007294 6.871803 7.002018 6.964618 31 C 8.168894 13.495470 10.515168 10.530642 10.440653 32 H 8.279960 5.354384 5.189014 5.585651 6.052752 33 H 5.063363 5.665235 5.461222 2.689058 3.346023 34 H 4.731060 2.552091 4.517681 2.432074 1.978186 35 H 8.028246 2.585220 4.534032 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142719 7.646037 5.189884 5.071800 38 H 4.376775 10.838721 8.782628 7.122116 7.016995 39 H 6.727282 12.830931 10.437950 9.398328 9.282551 40 H 7.132943 11.617348 8.206404 9.012353 8.971443 41 H 4.948443 9.342691 5.934944 6.573759 6.569000 42 H 4.906926 6.217462 2.327463 3.293060 4.057093 43 H 3.944127 6.634431 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799754 14.336606 13 C 3.584748 2.424092 1.438577 4.690167 12.118504 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179457 2.853111 4.621745 12.013108 16 C 4.128958 3.707500 3.435529 5.555872 12.865215 17 C 4.739475 4.269672 4.386698 6.596369 13.653347 18 C 5.442745 4.455820 4.869030 6.835584 13.626792 19 C 5.496149 3.992869 4.448829 6.124677 12.862973 20 C 4.920893 3.306765 3.458129 5.023968 12.074681 21 C 5.697209 4.539466 3.750746 2.372510 9.903793 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483334 7.956755 6.840789 2.298984 7.750849 24 C 8.862135 7.982520 7.015903 1.337236 6.839944 25 C 10.280802 9.280531 8.375347 2.432201 5.372172 26 C 11.296730 10.455776 9.466784 3.707312 4.818527 27 C 12.609017 11.668510 10.729072 4.845613 3.498969 28 C 12.992475 11.834470 11.018373 5.045460 2.586909 29 C 12.126357 10.815541 10.102168 4.204045 3.501724 30 C 10.758557 9.499753 8.753996 2.822808 4.819816 31 C 14.394059 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861348 16.314734 33 H 2.145550 3.227011 2.126848 6.626832 14.082094 34 H 3.977156 4.111129 3.583501 5.762961 13.094671 35 H 6.245293 5.346589 5.871731 7.753991 14.288334 36 H 6.177095 4.664123 4.143041 2.547604 9.700063 37 H 9.221227 8.864561 7.693168 3.331043 7.686488 38 H 11.161201 10.527277 9.446363 4.062426 5.616076 39 H 13.418397 12.578628 11.588894 5.805576 3.479034 40 H 12.606885 11.148158 10.545011 4.840410 3.483190 41 H 10.143014 8.741480 8.103976 2.459256 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960936 43 H 4.001980 3.235300 2.078205 4.646492 11.916997 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244041 3.200696 1.544597 0.000000 15 C 3.969642 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706989 3.553290 2.558529 1.394249 17 C 4.464841 4.654802 4.681795 3.822807 2.388312 18 C 4.829429 5.421919 5.065573 4.349001 2.789473 19 C 4.705825 5.310036 4.400141 3.843200 2.413313 20 C 4.257868 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522047 3.585307 2.558310 3.597330 23 C 8.810224 7.226370 5.645935 4.717364 5.816127 24 C 8.980095 7.635350 5.698166 4.777196 5.733537 25 C 10.333737 9.060108 7.016693 6.142638 7.003924 26 C 11.459227 10.042818 8.131845 7.273149 8.208391 27 C 12.714977 11.361642 9.365683 8.529208 9.400270 28 C 12.954631 11.784580 9.624468 8.810891 9.551338 29 C 11.976524 10.966121 8.708478 7.909774 8.544229 30 C 10.638511 9.595865 7.369724 6.539950 7.217708 31 C 14.323018 13.191637 10.995853 10.203600 10.903066 32 H 1.077182 3.124939 4.439164 5.192285 4.710314 33 H 3.142129 1.075976 2.843078 3.315959 3.998920 34 H 4.270103 3.491403 3.787466 2.786791 2.173575 35 H 5.594876 6.364033 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906645 2.184959 2.662871 37 H 9.652970 7.958313 6.555196 5.661019 6.775030 38 H 11.450484 9.888707 8.170371 7.317115 8.344240 39 H 13.592614 12.154193 10.243025 9.413916 10.328702 40 H 12.348779 11.493776 9.159900 8.402484 8.915601 41 H 9.914944 9.036225 6.734866 5.929262 6.484220 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672921 4.970163 4.255710 2.982605 22 C 4.477660 5.648436 6.065571 5.463701 4.270987 23 C 6.409070 7.601734 8.196471 7.757488 6.631768 24 C 6.519629 7.605298 7.969099 7.362839 6.276772 25 C 7.820447 8.817041 9.060657 8.394190 7.386409 26 C 8.935026 9.967886 10.305245 9.708649 8.692781 27 C 10.156714 11.126685 11.373096 10.733007 9.773911 28 C 10.394773 11.263643 11.339580 10.606150 9.728413 29 C 9.460369 10.265131 10.226468 9.421727 8.585556 30 C 8.139175 9.001235 9.030696 8.243690 7.338583 31 C 11.752283 12.573120 12.587752 11.835167 11.010181 32 H 4.711198 4.820895 5.014514 4.970342 4.786035 33 H 4.038453 5.139223 6.064688 6.009276 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262564 8.460768 9.133947 8.766016 7.656206 38 H 8.974814 10.075891 10.551274 10.042988 8.984580 39 H 11.033703 12.027650 12.334388 11.736918 10.766976 40 H 9.877109 10.584377 10.405798 9.537259 8.792071 41 H 7.477797 8.271754 8.187963 7.327394 6.460649 42 H 4.063708 5.011430 5.099784 4.184248 2.939016 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010457 4.719319 3.011774 2.500729 1.397178 27 C 7.205016 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203005 4.253064 2.785264 29 C 6.454879 5.534888 4.956617 3.746843 2.414286 30 C 5.092367 4.154119 3.784283 2.471717 1.397916 31 C 8.775005 7.728047 6.605788 5.681092 4.213312 32 H 6.493450 7.732353 9.825941 9.944630 11.274392 33 H 4.644019 5.315294 6.714486 7.299640 8.749057 34 H 3.870530 4.583443 6.219694 6.559725 7.924878 35 H 6.000108 7.053456 9.130953 8.871198 9.900869 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931295 38 H 6.191050 4.831543 2.704730 2.735678 2.158687 39 H 8.137433 6.859310 5.045370 4.639825 3.394118 40 H 6.934153 6.174696 5.898707 4.612131 3.394926 41 H 4.461772 3.764199 4.055198 2.659209 2.141463 42 H 2.690030 3.883689 6.084165 5.897227 7.090285 43 H 2.824692 3.557195 5.283769 5.475853 6.797069 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447207 3.708840 32 H 12.433707 13.669891 13.855808 12.831343 11.510483 33 H 9.619305 10.968796 11.509257 10.800013 9.427967 34 H 8.924536 10.201569 10.579957 9.758796 8.417814 35 H 11.140975 12.162610 12.076065 10.946869 9.806293 36 H 6.237844 7.306336 7.293499 6.203944 4.908274 37 H 2.876026 4.206238 5.250976 5.289527 4.302835 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288229 9.436560 9.547713 8.533209 7.248833 43 H 7.799596 9.052605 9.415952 8.609927 7.284282 31 32 33 34 35 31 C 0.000000 32 H 15.207854 0.000000 33 H 12.928812 4.153570 0.000000 34 H 11.964324 4.994228 3.572078 0.000000 35 H 13.280475 5.614157 7.027090 4.251232 0.000000 36 H 8.608951 6.639790 5.408614 4.507400 5.821527 37 H 6.581283 10.686171 7.341754 6.964656 10.052455 38 H 4.567735 12.459286 9.360130 8.835123 11.415562 39 H 2.664615 14.568423 11.695903 11.010598 13.124810 40 H 2.667203 13.149481 11.415267 10.275586 11.068277 41 H 4.584696 10.739303 8.978309 7.870140 8.950772 42 H 10.869886 4.577122 3.827890 4.524859 6.133986 43 H 10.791521 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589912 2.204809 0.000000 39 H 8.304151 4.648185 2.447511 0.000000 40 H 6.526460 6.310843 4.945002 4.290606 0.000000 41 H 4.100059 4.783136 4.286676 4.943769 2.473746 42 H 2.673122 7.055217 8.455038 10.365364 8.872137 43 H 3.378780 6.106327 7.748872 9.869324 9.142175 41 42 43 41 H 0.000000 42 H 6.512735 0.000000 43 H 6.771169 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356218 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708218747 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356096836 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1692 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3422 2624. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000520 -0.000000133 -0.000000325 2 9 -0.000001743 0.000001570 0.000000679 3 9 0.000000264 -0.000000019 0.000000096 4 8 -0.000001153 0.000000051 -0.000000437 5 1 -0.000001241 0.000000362 -0.000000158 6 7 -0.000002097 -0.000000203 -0.000001006 7 7 -0.000001091 -0.000000324 -0.000000698 8 7 -0.000001168 -0.000000400 -0.000000839 9 7 0.000000599 -0.000000161 0.000000117 10 7 0.000003292 -0.000000420 0.000000914 11 6 -0.000001684 -0.000000232 -0.000000814 12 6 -0.000001800 -0.000000339 -0.000000986 13 6 -0.000000650 -0.000000513 -0.000000719 14 6 -0.000000644 -0.000000057 -0.000000307 15 6 -0.000000660 0.000000379 0.000000095 16 6 -0.000001177 0.000000803 0.000000250 17 6 -0.000001218 0.000001212 0.000000573 18 6 -0.000000757 0.000001202 0.000000745 19 6 -0.000000258 0.000000825 0.000000577 20 6 -0.000000206 0.000000380 0.000000271 21 6 -0.000000044 -0.000000079 -0.000000104 22 6 0.000000025 -0.000000166 -0.000000083 23 6 0.000000010 -0.000000206 -0.000000177 24 6 0.000000632 -0.000000203 0.000000037 25 6 0.000001158 -0.000000257 0.000000222 26 6 0.000001183 -0.000000335 0.000000180 27 6 0.000001721 -0.000000391 0.000000339 28 6 0.000002270 -0.000000340 0.000000593 29 6 0.000002277 -0.000000262 0.000000645 30 6 0.000001717 -0.000000226 0.000000467 31 6 0.000002834 -0.000000369 0.000000796 32 1 -0.000001769 -0.000000116 -0.000000786 33 1 -0.000001958 -0.000000383 -0.000001097 34 1 -0.000001581 0.000000815 0.000000091 35 1 -0.000000766 0.000001545 0.000001035 36 1 0.000000367 -0.000000127 0.000000035 37 1 -0.000000112 -0.000000219 -0.000000249 38 1 0.000000762 -0.000000355 -0.000000009 39 1 0.000001735 -0.000000433 0.000000306 40 1 0.000002686 -0.000000235 0.000000838 41 1 0.000001711 -0.000000168 0.000000522 42 1 -0.000000241 -0.000000650 -0.000000655 43 1 -0.000000706 -0.000000823 -0.000000975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003292 RMS 0.000000947 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 0.000000012 Search for a local minimum. Step number 50 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 50 DE= 1.32D-11 DEPred=-1.81D-12 R=-7.27D+00 Trust test=-7.27D+00 RLast= 5.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00103 0.00378 0.00551 0.00636 0.01128 Eigenvalues --- 0.01185 0.01374 0.01516 0.01610 0.01840 Eigenvalues --- 0.01850 0.01880 0.01941 0.02072 0.02119 Eigenvalues --- 0.02122 0.02153 0.02183 0.02188 0.02225 Eigenvalues --- 0.02227 0.02239 0.02254 0.02254 0.02259 Eigenvalues --- 0.02305 0.02361 0.02468 0.02493 0.02523 Eigenvalues --- 0.02623 0.03555 0.03673 0.04745 0.05341 Eigenvalues --- 0.05566 0.06449 0.06486 0.07037 0.07499 Eigenvalues --- 0.07938 0.08219 0.09262 0.12139 0.12803 Eigenvalues --- 0.15588 0.15742 0.15902 0.15981 0.15995 Eigenvalues --- 0.16002 0.16010 0.16020 0.16064 0.16125 Eigenvalues --- 0.16149 0.16878 0.19861 0.21822 0.22052 Eigenvalues --- 0.22700 0.23011 0.23357 0.23645 0.23810 Eigenvalues --- 0.23967 0.24290 0.24858 0.24908 0.25005 Eigenvalues --- 0.25217 0.25782 0.25815 0.25982 0.26789 Eigenvalues --- 0.28058 0.29320 0.33090 0.33703 0.34863 Eigenvalues --- 0.34894 0.35418 0.35508 0.35803 0.35863 Eigenvalues --- 0.35876 0.35912 0.35954 0.36083 0.36219 Eigenvalues --- 0.36334 0.36457 0.36931 0.38785 0.40787 Eigenvalues --- 0.41128 0.41423 0.42167 0.42353 0.42972 Eigenvalues --- 0.43873 0.45184 0.45237 0.46220 0.46552 Eigenvalues --- 0.46958 0.47267 0.47386 0.48210 0.49821 Eigenvalues --- 0.50319 0.52179 0.52385 0.52636 0.53752 Eigenvalues --- 0.54427 0.54665 0.55607 0.56421 0.57192 Eigenvalues --- 0.60857 0.67300 1.28800 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-3.07396142D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02786092D-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 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 -0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 -0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 -0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 -0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 -0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 -0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 -0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 -0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 -0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 -0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 -0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 -0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 -0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85223 -0.00000 0.00000 0.00000 0.00000 -2.85223 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09301 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90183 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 -0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 -0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00000 -0.00000 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07766 -0.00000 0.00000 -0.00004 -0.00004 -3.07769 D80 0.06461 -0.00000 0.00000 -0.00004 -0.00004 0.06458 D81 0.07535 -0.00000 0.00000 -0.00004 -0.00004 0.07531 D82 -3.06556 -0.00000 0.00000 -0.00004 -0.00004 -3.06560 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00000 -0.00000 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 -0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.137611D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233979 5.336064 7.763115 2 9 0 -0.209403 7.358269 1.454107 3 9 0 3.029549 10.099841 4.840812 4 8 0 2.783136 5.893664 5.091164 5 1 0 1.838049 5.707569 5.036013 6 7 0 4.851967 6.240116 1.504167 7 7 0 4.808761 8.241239 2.550049 8 7 0 4.710840 7.232908 3.444442 9 7 0 1.916311 7.709220 8.767770 10 7 0 -0.156717 9.187810 15.911223 11 6 0 4.895023 7.593333 1.406763 12 6 0 4.725923 6.052026 2.801494 13 6 0 4.463371 7.507984 4.834621 14 6 0 2.973945 7.286569 5.178664 15 6 0 2.074389 8.054478 4.161653 16 6 0 1.282075 7.344781 3.260265 17 6 0 0.549351 8.050802 2.323643 18 6 0 0.525396 9.443961 2.303934 19 6 0 1.347035 10.131584 3.171368 20 6 0 2.119879 9.440129 4.055791 21 6 0 2.621986 7.813804 6.505054 22 6 0 2.249859 7.098282 7.625130 23 6 0 1.780212 5.496556 9.376804 24 6 0 1.658579 6.838349 9.749277 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069387 6.441028 12.146909 27 6 0 0.701803 6.917129 13.391355 28 6 0 0.532258 8.290732 13.584710 29 6 0 0.734610 9.179572 12.524847 30 6 0 1.101634 8.693342 11.284920 31 6 0 0.152069 8.786248 14.868938 32 1 0 4.999117 8.114562 0.469851 33 1 0 4.645945 5.110883 3.316837 34 1 0 1.267084 6.266243 3.226290 35 1 0 -0.180099 9.936446 1.642546 36 1 0 2.637968 8.887359 6.627330 37 1 0 1.614065 4.623521 9.985538 38 1 0 1.201879 5.376797 12.016264 39 1 0 0.546996 6.233939 14.213250 40 1 0 0.602797 10.240440 12.678929 41 1 0 1.259903 9.370019 10.458570 42 1 0 4.745250 8.537399 5.020324 43 1 0 5.057015 6.840064 5.455604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061375 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443751 4.555198 0.964812 0.000000 6 N 6.844385 5.183652 5.417739 4.155315 4.673462 7 N 6.499662 5.211785 3.444937 4.008931 4.628675 8 N 5.327645 5.309044 3.604982 2.867283 3.621144 9 N 2.596559 7.624402 4.730261 4.191070 4.235416 10 N 9.324325 14.572515 11.555868 11.686223 11.591435 11 C 7.251181 5.110055 4.642765 4.574248 5.106138 12 C 5.598220 5.280073 4.839556 3.007007 3.667634 13 C 4.273582 5.769325 2.962028 2.344149 3.189729 14 C 3.321357 4.900120 2.834032 1.408633 1.950346 15 C 4.515061 3.609878 2.357350 2.456711 2.515620 16 C 5.021626 2.342412 3.625211 2.776889 2.478477 17 C 6.308378 1.345883 4.084860 4.159592 3.808994 18 C 7.042495 2.369018 3.624460 5.046845 4.811230 19 C 6.698345 3.614244 2.370423 4.869083 4.825962 20 C 5.531783 4.065520 1.370758 3.753574 3.869401 21 C 2.805791 5.808299 2.856881 2.389977 2.684933 22 C 1.767684 6.648090 4.167697 2.855955 2.967693 23 C 1.683940 8.378166 6.582271 4.419306 4.346302 24 C 2.555932 8.518775 6.050613 4.884166 4.850334 25 C 3.983919 9.739921 7.053200 6.339976 6.281831 26 C 4.668498 10.807990 8.402868 7.281489 7.189830 27 C 6.043543 11.980100 9.415935 8.618155 8.518558 28 C 6.746620 12.188973 9.271735 9.107838 9.025411 29 C 6.300378 11.259201 8.072053 8.381724 8.327967 30 C 4.995661 10.007303 6.871799 7.002018 6.964624 31 C 8.168895 13.495461 10.515166 10.530642 10.440652 32 H 8.279960 5.354384 5.189011 5.585651 6.052751 33 H 5.063366 5.665237 5.461221 2.689059 3.346024 34 H 4.731058 2.552091 4.517681 2.432074 1.978185 35 H 8.028242 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142713 7.646036 5.189883 5.071798 38 H 4.376776 10.838686 8.782632 7.122116 7.016982 39 H 6.727282 12.830900 10.437952 9.398328 9.282541 40 H 7.132944 11.617366 8.206398 9.012354 8.971451 41 H 4.948443 9.342716 5.934938 6.573760 6.569012 42 H 4.906927 6.217463 2.327462 3.293060 4.057093 43 H 3.944130 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799755 14.336607 13 C 3.584748 2.424092 1.438577 4.690168 12.118505 14 C 4.257224 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179455 2.853111 4.621743 12.013105 16 C 4.128958 3.707500 3.435530 5.555870 12.865210 17 C 4.739475 4.269672 4.386699 6.596366 13.653339 18 C 5.442745 4.455820 4.869030 6.835580 13.626783 19 C 5.496148 3.992868 4.448829 6.124675 12.862965 20 C 4.920892 3.306763 3.458128 5.023966 12.074677 21 C 5.697208 4.539465 3.750746 2.372510 9.903793 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483336 7.956756 6.840791 2.298984 7.750850 24 C 8.862137 7.982521 7.015905 1.337236 6.839945 25 C 10.280803 9.280531 8.375349 2.432201 5.372172 26 C 11.296736 10.455783 9.466794 3.707313 4.818527 27 C 12.609023 11.668516 10.729080 4.845613 3.498969 28 C 12.992476 11.834469 11.018374 5.045460 2.586909 29 C 12.126353 10.815534 10.102162 4.204043 3.501724 30 C 10.758553 9.499745 8.753990 2.822806 4.819816 31 C 14.394060 13.180927 12.398160 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314732 33 H 2.145550 3.227011 2.126848 6.626834 14.082097 34 H 3.977157 4.111130 3.583502 5.762958 13.094667 35 H 6.245294 5.346589 5.871732 7.753986 14.288323 36 H 6.177095 4.664122 4.143041 2.547604 9.700062 37 H 9.221228 8.864562 7.693169 3.331043 7.686491 38 H 11.161212 10.527291 9.446380 4.062428 5.616076 39 H 13.418406 12.578638 11.588907 5.805577 3.479034 40 H 12.606877 11.148145 10.545000 4.840408 3.483190 41 H 10.143005 8.741466 8.103962 2.459253 5.636616 42 H 4.201460 2.488775 2.046042 4.767822 11.960936 43 H 4.001980 3.235301 2.078205 4.646494 11.917000 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706990 3.553291 2.558529 1.394249 17 C 4.464841 4.654803 4.681796 3.822807 2.388312 18 C 4.829428 5.421920 5.065573 4.349001 2.789473 19 C 4.705823 5.310036 4.400141 3.843200 2.413313 20 C 4.257866 4.454656 3.135557 2.574508 1.390433 21 C 5.586400 4.609421 2.504910 1.470089 2.418535 22 C 6.775696 5.522048 3.585308 2.558310 3.597329 23 C 8.810225 7.226373 5.645938 4.717364 5.816125 24 C 8.980095 7.635352 5.698168 4.777196 5.733534 25 C 10.333737 9.060110 7.016695 6.142638 7.003921 26 C 11.459233 10.042826 8.131856 7.273151 8.208384 27 C 12.714982 11.361650 9.365693 8.529209 9.400263 28 C 12.954631 11.784582 9.624469 8.810890 9.551334 29 C 11.976518 10.966117 8.708470 7.909772 8.544230 30 C 10.638505 9.595860 7.369716 6.539949 7.217710 31 C 14.323017 13.191638 10.995855 10.203600 10.903062 32 H 1.077182 3.124939 4.439164 5.192284 4.710313 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270104 3.491405 3.787466 2.786791 2.173575 35 H 5.594876 6.364034 6.135845 5.428994 3.869163 36 H 5.832934 5.199586 2.906644 2.184959 2.662870 37 H 9.652971 7.958315 6.555198 5.661019 6.775028 38 H 11.450496 9.888722 8.170391 7.317119 8.344230 39 H 13.592622 12.154205 10.243040 9.413918 10.328693 40 H 12.348769 11.493768 9.159887 8.402480 8.915605 41 H 9.914933 9.036215 6.734849 5.929259 6.484227 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672920 4.970162 4.255709 2.982605 22 C 4.477658 5.648433 6.065568 5.463699 4.270986 23 C 6.409066 7.601728 8.196466 7.757484 6.631766 24 C 6.519625 7.605293 7.969094 7.362836 6.276770 25 C 7.820443 8.817035 9.060650 8.394185 7.386407 26 C 8.935013 9.967867 10.305227 9.708637 8.692775 27 C 10.156701 11.126667 11.373078 10.732994 9.773905 28 C 10.394768 11.263636 11.339572 10.606143 9.728409 29 C 9.460373 10.265136 10.226473 9.421728 8.585556 30 C 8.139181 9.001243 9.030703 8.243694 7.338584 31 C 11.752278 12.573113 12.587744 11.835160 11.010177 32 H 4.711197 4.820894 5.014513 4.970341 4.786033 33 H 4.038455 5.139225 6.064689 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893363 2.680818 37 H 7.262559 8.460763 9.133941 8.766012 7.656204 38 H 8.974793 10.075863 10.551247 10.042970 8.984571 39 H 11.033684 12.027625 12.334363 11.736901 10.766967 40 H 9.877120 10.584391 10.405810 9.537266 8.792073 41 H 7.477812 8.271775 8.187982 7.327406 6.460654 42 H 4.063709 5.011431 5.099785 4.184249 2.939017 43 H 4.395956 5.620863 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010458 4.719320 3.011774 2.500730 1.397178 27 C 7.205017 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253064 2.785265 29 C 6.454876 5.534887 4.956618 3.746843 2.414286 30 C 5.092365 4.154118 3.784285 2.471717 1.397916 31 C 8.775004 7.728047 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825941 9.944630 11.274391 33 H 4.644019 5.315296 6.714490 7.299643 8.749060 34 H 3.870529 4.583442 6.219690 6.559721 7.924873 35 H 6.000106 7.053453 9.130947 8.871192 9.900861 36 H 1.080614 2.084953 4.448921 3.860596 4.914488 37 H 4.827793 3.478534 1.077196 2.227838 2.931297 38 H 6.191054 4.831545 2.704730 2.735678 2.158688 39 H 8.137435 6.859311 5.045370 4.639825 3.394118 40 H 6.934149 6.174694 5.898709 4.612131 3.394926 41 H 4.461767 3.764197 4.055200 2.659209 2.141463 42 H 2.690030 3.883690 6.084167 5.897229 7.090287 43 H 2.824692 3.557197 5.283774 5.475857 6.797073 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422923 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433712 13.669894 13.855807 12.831337 11.510477 33 H 9.619315 10.968805 11.509260 10.800010 9.427964 34 H 8.924522 10.201556 10.579952 9.758801 8.417821 35 H 11.140952 12.162588 12.076056 10.946874 9.806301 36 H 6.237847 7.306337 7.293498 6.203940 4.908269 37 H 2.876027 4.206239 5.250979 5.289530 4.302838 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288242 9.436572 9.547714 8.533199 7.248822 43 H 7.799614 9.052621 9.415956 8.609918 7.284271 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928816 4.153570 0.000000 34 H 11.964320 4.994228 3.572080 0.000000 35 H 13.280465 5.614157 7.027091 4.251232 0.000000 36 H 8.608950 6.639789 5.408614 4.507400 5.821526 37 H 6.581286 10.686171 7.341757 6.964651 10.052449 38 H 4.567735 12.459295 9.360146 8.835101 11.415529 39 H 2.664615 14.568430 11.695916 11.010580 13.124779 40 H 2.667203 13.149471 11.415260 10.275598 11.068292 41 H 4.584696 10.739292 8.978299 7.870156 8.950795 42 H 10.869887 4.577122 3.827890 4.524860 6.133987 43 H 10.791524 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589917 2.204806 0.000000 39 H 8.304154 4.648186 2.447511 0.000000 40 H 6.526453 6.310847 4.945001 4.290606 0.000000 41 H 4.100051 4.783140 4.286676 4.943769 2.473745 42 H 2.673122 7.055218 8.455061 10.365382 8.872119 43 H 3.378780 6.106330 7.748903 9.869348 9.142158 41 42 43 41 H 0.000000 42 H 6.512712 0.000000 43 H 6.771145 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356216 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709496521 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357374602 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2665. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1692 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2665. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2004 739. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000555 -0.000000157 -0.000000352 2 9 -0.000001726 0.000001597 0.000000705 3 9 0.000000266 -0.000000000 0.000000086 4 8 -0.000001144 0.000000009 -0.000000404 5 1 -0.000001217 0.000000380 -0.000000157 6 7 -0.000002145 -0.000000219 -0.000000982 7 7 -0.000001114 -0.000000342 -0.000000725 8 7 -0.000001176 -0.000000435 -0.000000795 9 7 0.000000608 -0.000000177 0.000000066 10 7 0.000003290 -0.000000411 0.000000932 11 6 -0.000001629 -0.000000183 -0.000000831 12 6 -0.000001772 -0.000000342 -0.000001012 13 6 -0.000000657 -0.000000534 -0.000000713 14 6 -0.000000615 -0.000000042 -0.000000258 15 6 -0.000000685 0.000000445 0.000000074 16 6 -0.000001214 0.000000814 0.000000215 17 6 -0.000001240 0.000001176 0.000000529 18 6 -0.000000733 0.000001212 0.000000756 19 6 -0.000000214 0.000000760 0.000000619 20 6 -0.000000255 0.000000418 0.000000238 21 6 -0.000000043 -0.000000142 -0.000000100 22 6 0.000000074 -0.000000074 -0.000000105 23 6 0.000000022 -0.000000198 -0.000000147 24 6 0.000000561 -0.000000218 0.000000046 25 6 0.000001182 -0.000000263 0.000000253 26 6 0.000001183 -0.000000330 0.000000177 27 6 0.000001740 -0.000000351 0.000000360 28 6 0.000002268 -0.000000335 0.000000596 29 6 0.000002248 -0.000000277 0.000000656 30 6 0.000001713 -0.000000214 0.000000485 31 6 0.000002844 -0.000000399 0.000000741 32 1 -0.000001768 -0.000000116 -0.000000789 33 1 -0.000001964 -0.000000379 -0.000001087 34 1 -0.000001580 0.000000826 0.000000093 35 1 -0.000000775 0.000001543 0.000001028 36 1 0.000000375 -0.000000131 0.000000030 37 1 -0.000000109 -0.000000235 -0.000000227 38 1 0.000000781 -0.000000366 -0.000000015 39 1 0.000001742 -0.000000429 0.000000303 40 1 0.000002679 -0.000000247 0.000000834 41 1 0.000001695 -0.000000170 0.000000512 42 1 -0.000000239 -0.000000651 -0.000000651 43 1 -0.000000704 -0.000000813 -0.000000985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003290 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000013 Search for a local minimum. Step number 51 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 51 DE= -1.36D-12 DEPred=-3.14D-12 R= 4.35D-01 Trust test= 4.35D-01 RLast= 7.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00104 0.00382 0.00551 0.00636 0.01124 Eigenvalues --- 0.01184 0.01371 0.01516 0.01610 0.01840 Eigenvalues --- 0.01854 0.01880 0.01934 0.02073 0.02119 Eigenvalues --- 0.02122 0.02155 0.02183 0.02188 0.02225 Eigenvalues --- 0.02227 0.02239 0.02253 0.02254 0.02259 Eigenvalues --- 0.02305 0.02361 0.02468 0.02493 0.02523 Eigenvalues --- 0.02624 0.03555 0.03672 0.04748 0.05342 Eigenvalues --- 0.05565 0.06447 0.06487 0.07039 0.07497 Eigenvalues --- 0.07938 0.08220 0.09261 0.12142 0.12803 Eigenvalues --- 0.15589 0.15736 0.15900 0.15981 0.15994 Eigenvalues --- 0.16002 0.16010 0.16020 0.16062 0.16126 Eigenvalues --- 0.16150 0.16872 0.19854 0.21811 0.22052 Eigenvalues --- 0.22691 0.23011 0.23351 0.23643 0.23807 Eigenvalues --- 0.23968 0.24292 0.24860 0.24909 0.25005 Eigenvalues --- 0.25218 0.25789 0.25814 0.25985 0.26800 Eigenvalues --- 0.28066 0.29319 0.33089 0.33709 0.34859 Eigenvalues --- 0.34895 0.35417 0.35509 0.35803 0.35863 Eigenvalues --- 0.35876 0.35911 0.35953 0.36084 0.36221 Eigenvalues --- 0.36335 0.36458 0.36932 0.38766 0.40790 Eigenvalues --- 0.41125 0.41411 0.42174 0.42354 0.42972 Eigenvalues --- 0.43874 0.45183 0.45231 0.46221 0.46551 Eigenvalues --- 0.46959 0.47267 0.47389 0.48221 0.49838 Eigenvalues --- 0.50321 0.52180 0.52389 0.52637 0.53752 Eigenvalues --- 0.54426 0.54661 0.55603 0.56438 0.57195 Eigenvalues --- 0.60852 0.67283 1.28797 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-3.28630720D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04453932D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002158 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91886 -0.00000 0.00000 0.00000 0.00000 2.91886 R19 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 -0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 -0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 -0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 -0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 -0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13432 D5 -2.85223 0.00000 0.00000 0.00000 0.00000 -2.85223 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90183 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00000 0.00000 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07769 0.00000 0.00000 0.00003 0.00003 -3.07766 D80 0.06458 0.00000 0.00000 0.00003 0.00003 0.06461 D81 0.07531 0.00000 0.00000 0.00004 0.00004 0.07535 D82 -3.06560 0.00000 0.00000 0.00003 0.00003 -3.06557 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 -0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.907036D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233967 5.336064 7.763113 2 9 0 -0.209399 7.358286 1.454100 3 9 0 3.029558 10.099841 4.840815 4 8 0 2.783125 5.893664 5.091162 5 1 0 1.838038 5.707574 5.036010 6 7 0 4.851964 6.240107 1.504169 7 7 0 4.808767 8.241230 2.550052 8 7 0 4.710839 7.232900 3.444444 9 7 0 1.916308 7.709221 8.767770 10 7 0 -0.156711 9.187807 15.911227 11 6 0 4.895028 7.593324 1.406766 12 6 0 4.725916 6.052018 2.801496 13 6 0 4.463369 7.507976 4.834623 14 6 0 2.973941 7.286568 5.178664 15 6 0 2.074390 8.054482 4.161651 16 6 0 1.282075 7.344789 3.260261 17 6 0 0.549357 8.050814 2.323637 18 6 0 0.525408 9.443974 2.303930 19 6 0 1.347048 10.131593 3.171367 20 6 0 2.119887 9.440133 4.055791 21 6 0 2.621983 7.813804 6.505053 22 6 0 2.249853 7.098283 7.625130 23 6 0 1.780202 5.496557 9.376803 24 6 0 1.658574 6.838349 9.749277 25 6 0 1.271825 7.320941 11.080665 26 6 0 1.069424 6.441031 12.146919 27 6 0 0.701842 6.917131 13.391365 28 6 0 0.532261 8.290731 13.584712 29 6 0 0.734574 9.179568 12.524840 30 6 0 1.101596 8.693339 11.284912 31 6 0 0.152073 8.786245 14.868941 32 1 0 4.999127 8.114553 0.469854 33 1 0 4.645932 5.110875 3.316838 34 1 0 1.267079 6.266252 3.226285 35 1 0 -0.180083 9.936463 1.642540 36 1 0 2.637969 8.887359 6.627331 37 1 0 1.614051 4.623522 9.985536 38 1 0 1.201947 5.376803 12.016281 39 1 0 0.547066 6.233943 14.213268 40 1 0 0.602732 10.240433 12.678915 41 1 0 1.259837 9.370014 10.458555 42 1 0 4.745252 8.537390 5.020327 43 1 0 5.057009 6.840053 5.455607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061379 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780624 4.443752 4.555198 0.964812 0.000000 6 N 6.844384 5.183650 5.417741 4.155315 4.673462 7 N 6.499661 5.211784 3.444940 4.008932 4.628675 8 N 5.327643 5.309042 3.604983 2.867283 3.621144 9 N 2.596559 7.624406 4.730261 4.191070 4.235417 10 N 9.324324 14.572524 11.555870 11.686223 11.591436 11 C 7.251180 5.110055 4.642768 4.574249 5.106139 12 C 5.598218 5.280071 4.839558 3.007006 3.667634 13 C 4.273581 5.769324 2.962029 2.344149 3.189728 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515063 3.609878 2.357350 2.456711 2.515620 16 C 5.021628 2.342412 3.625211 2.776890 2.478478 17 C 6.308381 1.345883 4.084861 4.159593 3.808994 18 C 7.042498 2.369018 3.624460 5.046846 4.811231 19 C 6.698347 3.614244 2.370423 4.869083 4.825962 20 C 5.531784 4.065520 1.370758 3.753575 3.869401 21 C 2.805792 5.808300 2.856881 2.389977 2.684933 22 C 1.767684 6.648092 4.167697 2.855954 2.967693 23 C 1.683940 8.378172 6.582271 4.419305 4.346304 24 C 2.555932 8.518781 6.050613 4.884166 4.850335 25 C 3.983919 9.739927 7.053201 6.339976 6.281832 26 C 4.668497 10.808012 8.402867 7.281489 7.189837 27 C 6.043542 11.980121 9.415934 8.618155 8.518564 28 C 6.746620 12.188981 9.271737 9.107837 9.025412 29 C 6.300377 11.259194 8.072056 8.381724 8.327962 30 C 4.995661 10.007294 6.871803 7.002018 6.964619 31 C 8.168894 13.495470 10.515168 10.530642 10.440653 32 H 8.279960 5.354384 5.189014 5.585651 6.052752 33 H 5.063363 5.665235 5.461222 2.689058 3.346023 34 H 4.731060 2.552091 4.517681 2.432074 1.978186 35 H 8.028245 2.585220 4.534032 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142719 7.646037 5.189884 5.071800 38 H 4.376775 10.838719 8.782628 7.122116 7.016994 39 H 6.727282 12.830930 10.437950 9.398328 9.282550 40 H 7.132943 11.617349 8.206404 9.012353 8.971443 41 H 4.948443 9.342693 5.934944 6.573759 6.569001 42 H 4.906926 6.217462 2.327463 3.293060 4.057093 43 H 3.944127 6.634431 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799754 14.336606 13 C 3.584748 2.424092 1.438577 4.690167 12.118504 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179457 2.853111 4.621745 12.013108 16 C 4.128958 3.707500 3.435529 5.555872 12.865215 17 C 4.739475 4.269672 4.386698 6.596369 13.653347 18 C 5.442745 4.455820 4.869030 6.835584 13.626791 19 C 5.496149 3.992869 4.448829 6.124677 12.862972 20 C 4.920893 3.306765 3.458129 5.023968 12.074681 21 C 5.697209 4.539466 3.750746 2.372510 9.903793 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483334 7.956755 6.840789 2.298984 7.750849 24 C 8.862135 7.982520 7.015903 1.337236 6.839944 25 C 10.280802 9.280531 8.375347 2.432201 5.372172 26 C 11.296730 10.455776 9.466785 3.707312 4.818527 27 C 12.609017 11.668510 10.729073 4.845613 3.498969 28 C 12.992475 11.834470 11.018373 5.045460 2.586909 29 C 12.126357 10.815541 10.102167 4.204044 3.501724 30 C 10.758557 9.499752 8.753996 2.822808 4.819816 31 C 14.394059 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861348 16.314734 33 H 2.145550 3.227011 2.126848 6.626832 14.082094 34 H 3.977156 4.111129 3.583501 5.762961 13.094671 35 H 6.245294 5.346589 5.871731 7.753991 14.288333 36 H 6.177095 4.664123 4.143041 2.547604 9.700063 37 H 9.221227 8.864561 7.693168 3.331043 7.686488 38 H 11.161201 10.527277 9.446364 4.062426 5.616076 39 H 13.418397 12.578629 11.588895 5.805576 3.479034 40 H 12.606885 11.148157 10.545011 4.840410 3.483190 41 H 10.143013 8.741480 8.103975 2.459256 5.636616 42 H 4.201460 2.488775 2.046042 4.767822 11.960936 43 H 4.001980 3.235300 2.078205 4.646492 11.916997 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244041 3.200696 1.544597 0.000000 15 C 3.969642 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706989 3.553290 2.558529 1.394249 17 C 4.464841 4.654802 4.681795 3.822807 2.388312 18 C 4.829429 5.421919 5.065573 4.349001 2.789473 19 C 4.705825 5.310036 4.400141 3.843200 2.413313 20 C 4.257868 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522047 3.585307 2.558310 3.597330 23 C 8.810224 7.226370 5.645935 4.717364 5.816127 24 C 8.980095 7.635350 5.698166 4.777196 5.733537 25 C 10.333737 9.060108 7.016693 6.142638 7.003924 26 C 11.459228 10.042818 8.131845 7.273149 8.208391 27 C 12.714978 11.361643 9.365683 8.529208 9.400270 28 C 12.954631 11.784580 9.624468 8.810891 9.551337 29 C 11.976523 10.966121 8.708477 7.909774 8.544229 30 C 10.638511 9.595865 7.369724 6.539950 7.217708 31 C 14.323018 13.191637 10.995853 10.203600 10.903065 32 H 1.077182 3.124939 4.439164 5.192285 4.710314 33 H 3.142129 1.075976 2.843078 3.315959 3.998920 34 H 4.270103 3.491403 3.787466 2.786791 2.173575 35 H 5.594876 6.364033 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906645 2.184959 2.662871 37 H 9.652970 7.958313 6.555196 5.661019 6.775030 38 H 11.450485 9.888707 8.170372 7.317115 8.344239 39 H 13.592615 12.154194 10.243026 9.413916 10.328702 40 H 12.348778 11.493776 9.159900 8.402483 8.915601 41 H 9.914944 9.036224 6.734865 5.929262 6.484220 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672921 4.970163 4.255710 2.982605 22 C 4.477660 5.648435 6.065570 5.463701 4.270987 23 C 6.409070 7.601733 8.196471 7.757488 6.631768 24 C 6.519629 7.605298 7.969099 7.362839 6.276772 25 C 7.820447 8.817041 9.060656 8.394190 7.386409 26 C 8.935026 9.967885 10.305244 9.708649 8.692781 27 C 10.156714 11.126684 11.373095 10.733006 9.773911 28 C 10.394773 11.263643 11.339579 10.606149 9.728413 29 C 9.460370 10.265132 10.226469 9.421727 8.585557 30 C 8.139176 9.001236 9.030697 8.243691 7.338584 31 C 11.752283 12.573120 12.587752 11.835167 11.010181 32 H 4.711198 4.820895 5.014515 4.970342 4.786035 33 H 4.038453 5.139223 6.064688 6.009276 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262563 8.460768 9.133946 8.766016 7.656206 38 H 8.974813 10.075889 10.551272 10.042987 8.984579 39 H 11.033702 12.027649 12.334387 11.736917 10.766975 40 H 9.877110 10.584378 10.405799 9.537260 8.792071 41 H 7.477798 8.271756 8.187964 7.327395 6.460649 42 H 4.063708 5.011430 5.099784 4.184248 2.939017 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010457 4.719319 3.011774 2.500729 1.397178 27 C 7.205016 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203006 4.253064 2.785264 29 C 6.454879 5.534888 4.956617 3.746843 2.414286 30 C 5.092367 4.154119 3.784283 2.471717 1.397916 31 C 8.775005 7.728047 6.605788 5.681092 4.213312 32 H 6.493450 7.732353 9.825941 9.944630 11.274392 33 H 4.644019 5.315294 6.714486 7.299640 8.749057 34 H 3.870530 4.583443 6.219694 6.559725 7.924877 35 H 6.000108 7.053456 9.130953 8.871198 9.900869 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931295 38 H 6.191050 4.831543 2.704730 2.735678 2.158687 39 H 8.137433 6.859310 5.045370 4.639825 3.394118 40 H 6.934153 6.174696 5.898707 4.612131 3.394926 41 H 4.461771 3.764199 4.055199 2.659209 2.141463 42 H 2.690030 3.883689 6.084165 5.897227 7.090285 43 H 2.824692 3.557195 5.283770 5.475853 6.797069 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447207 3.708840 32 H 12.433707 13.669891 13.855808 12.831343 11.510483 33 H 9.619306 10.968797 11.509257 10.800013 9.427967 34 H 8.924535 10.201568 10.579956 9.758796 8.417815 35 H 11.140974 12.162609 12.076065 10.946869 9.806294 36 H 6.237845 7.306336 7.293499 6.203943 4.908273 37 H 2.876026 4.206238 5.250976 5.289527 4.302835 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288229 9.436561 9.547713 8.533209 7.248833 43 H 7.799597 9.052606 9.415953 8.609927 7.284281 31 32 33 34 35 31 C 0.000000 32 H 15.207854 0.000000 33 H 12.928813 4.153570 0.000000 34 H 11.964324 4.994228 3.572078 0.000000 35 H 13.280475 5.614158 7.027090 4.251232 0.000000 36 H 8.608951 6.639790 5.408614 4.507400 5.821527 37 H 6.581283 10.686171 7.341754 6.964656 10.052455 38 H 4.567735 12.459286 9.360131 8.835122 11.415560 39 H 2.664615 14.568424 11.695904 11.010597 13.124809 40 H 2.667203 13.149480 11.415267 10.275587 11.068278 41 H 4.584696 10.739302 8.978308 7.870141 8.950774 42 H 10.869886 4.577122 3.827890 4.524859 6.133986 43 H 10.791521 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589912 2.204809 0.000000 39 H 8.304151 4.648185 2.447511 0.000000 40 H 6.526459 6.310843 4.945002 4.290606 0.000000 41 H 4.100058 4.783136 4.286676 4.943769 2.473746 42 H 2.673122 7.055217 8.455039 10.365365 8.872136 43 H 3.378780 6.106327 7.748874 9.869326 9.142174 41 42 43 41 H 0.000000 42 H 6.512734 0.000000 43 H 6.771167 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356218 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708248321 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356126411 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 77. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3458 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 77. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1928 1813. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000517 -0.000000132 -0.000000319 2 9 -0.000001746 0.000001567 0.000000676 3 9 0.000000257 -0.000000028 0.000000089 4 8 -0.000001152 0.000000059 -0.000000437 5 1 -0.000001242 0.000000361 -0.000000158 6 7 -0.000002096 -0.000000198 -0.000001007 7 7 -0.000001086 -0.000000323 -0.000000701 8 7 -0.000001170 -0.000000401 -0.000000837 9 7 0.000000600 -0.000000161 0.000000118 10 7 0.000003291 -0.000000420 0.000000915 11 6 -0.000001688 -0.000000237 -0.000000816 12 6 -0.000001798 -0.000000340 -0.000000988 13 6 -0.000000653 -0.000000512 -0.000000716 14 6 -0.000000646 -0.000000061 -0.000000310 15 6 -0.000000662 0.000000384 0.000000095 16 6 -0.000001168 0.000000800 0.000000261 17 6 -0.000001218 0.000001212 0.000000570 18 6 -0.000000759 0.000001205 0.000000744 19 6 -0.000000260 0.000000833 0.000000575 20 6 -0.000000196 0.000000375 0.000000281 21 6 -0.000000044 -0.000000075 -0.000000105 22 6 0.000000021 -0.000000169 -0.000000085 23 6 0.000000007 -0.000000208 -0.000000180 24 6 0.000000633 -0.000000204 0.000000040 25 6 0.000001159 -0.000000256 0.000000220 26 6 0.000001184 -0.000000334 0.000000177 27 6 0.000001719 -0.000000395 0.000000340 28 6 0.000002269 -0.000000338 0.000000596 29 6 0.000002278 -0.000000259 0.000000644 30 6 0.000001717 -0.000000228 0.000000465 31 6 0.000002835 -0.000000369 0.000000796 32 1 -0.000001769 -0.000000116 -0.000000784 33 1 -0.000001957 -0.000000383 -0.000001098 34 1 -0.000001582 0.000000815 0.000000089 35 1 -0.000000766 0.000001546 0.000001036 36 1 0.000000367 -0.000000129 0.000000035 37 1 -0.000000111 -0.000000219 -0.000000250 38 1 0.000000761 -0.000000355 -0.000000008 39 1 0.000001734 -0.000000432 0.000000306 40 1 0.000002686 -0.000000234 0.000000839 41 1 0.000001711 -0.000000167 0.000000523 42 1 -0.000000241 -0.000000650 -0.000000656 43 1 -0.000000705 -0.000000824 -0.000000975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003291 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000055 RMS 0.000000013 Search for a local minimum. Step number 52 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 52 DE= 1.46D-11 DEPred=-2.91D-12 R=-5.01D+00 Trust test=-5.01D+00 RLast= 6.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00103 0.00376 0.00550 0.00636 0.01127 Eigenvalues --- 0.01185 0.01374 0.01515 0.01610 0.01840 Eigenvalues --- 0.01849 0.01879 0.01941 0.02072 0.02119 Eigenvalues --- 0.02122 0.02153 0.02183 0.02188 0.02225 Eigenvalues --- 0.02227 0.02239 0.02253 0.02254 0.02259 Eigenvalues --- 0.02305 0.02361 0.02468 0.02493 0.02523 Eigenvalues --- 0.02625 0.03556 0.03674 0.04746 0.05342 Eigenvalues --- 0.05566 0.06449 0.06486 0.07039 0.07497 Eigenvalues --- 0.07938 0.08219 0.09264 0.12138 0.12803 Eigenvalues --- 0.15586 0.15730 0.15901 0.15982 0.15994 Eigenvalues --- 0.16002 0.16010 0.16021 0.16062 0.16126 Eigenvalues --- 0.16149 0.16872 0.19859 0.21821 0.22052 Eigenvalues --- 0.22695 0.23012 0.23355 0.23644 0.23804 Eigenvalues --- 0.23968 0.24291 0.24857 0.24911 0.25006 Eigenvalues --- 0.25221 0.25785 0.25813 0.25989 0.26804 Eigenvalues --- 0.28070 0.29333 0.33088 0.33707 0.34861 Eigenvalues --- 0.34895 0.35418 0.35509 0.35803 0.35863 Eigenvalues --- 0.35876 0.35912 0.35953 0.36084 0.36222 Eigenvalues --- 0.36337 0.36458 0.36940 0.38775 0.40790 Eigenvalues --- 0.41140 0.41430 0.42176 0.42353 0.42972 Eigenvalues --- 0.43880 0.45181 0.45237 0.46222 0.46555 Eigenvalues --- 0.46962 0.47267 0.47391 0.48230 0.49850 Eigenvalues --- 0.50318 0.52179 0.52386 0.52638 0.53751 Eigenvalues --- 0.54426 0.54663 0.55611 0.56456 0.57198 Eigenvalues --- 0.60864 0.67308 1.28797 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-3.46762514D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02786733D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 -0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 -0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 -0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 -0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 -0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 -0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 -0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 -0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 -0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 -0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 -0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13432 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85223 -0.00000 0.00000 0.00000 0.00000 -2.85223 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09301 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90183 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 -0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00000 -0.00000 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07766 -0.00000 0.00000 -0.00004 -0.00004 -3.07770 D80 0.06461 -0.00000 0.00000 -0.00004 -0.00004 0.06457 D81 0.07535 -0.00000 0.00000 -0.00004 -0.00004 0.07531 D82 -3.06557 -0.00000 0.00000 -0.00004 -0.00004 -3.06560 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00000 -0.00000 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 -0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.502397D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233980 5.336064 7.763115 2 9 0 -0.209404 7.358267 1.454108 3 9 0 3.029548 10.099841 4.840812 4 8 0 2.783137 5.893664 5.091164 5 1 0 1.838050 5.707569 5.036013 6 7 0 4.851968 6.240117 1.504166 7 7 0 4.808760 8.241240 2.550049 8 7 0 4.710840 7.232909 3.444442 9 7 0 1.916311 7.709220 8.767770 10 7 0 -0.156717 9.187811 15.911223 11 6 0 4.895022 7.593334 1.406763 12 6 0 4.725924 6.052027 2.801494 13 6 0 4.463371 7.507985 4.834620 14 6 0 2.973946 7.286569 5.178664 15 6 0 2.074389 8.054477 4.161653 16 6 0 1.282075 7.344780 3.260266 17 6 0 0.549351 8.050800 2.323643 18 6 0 0.525394 9.443960 2.303935 19 6 0 1.347033 10.131583 3.171369 20 6 0 2.119878 9.440128 4.055791 21 6 0 2.621986 7.813804 6.505054 22 6 0 2.249860 7.098282 7.625131 23 6 0 1.780213 5.496556 9.376804 24 6 0 1.658579 6.838349 9.749277 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069382 6.441028 12.146908 27 6 0 0.701799 6.917129 13.391353 28 6 0 0.532258 8.290733 13.584710 29 6 0 0.734614 9.179573 12.524848 30 6 0 1.101638 8.693342 11.284921 31 6 0 0.152068 8.786248 14.868938 32 1 0 4.999116 8.114563 0.469850 33 1 0 4.645946 5.110884 3.316837 34 1 0 1.267084 6.266242 3.226290 35 1 0 -0.180101 9.936444 1.642547 36 1 0 2.637968 8.887359 6.627330 37 1 0 1.614066 4.623521 9.985538 38 1 0 1.201870 5.376797 12.016262 39 1 0 0.546987 6.233939 14.213248 40 1 0 0.602805 10.240440 12.678931 41 1 0 1.259912 9.370019 10.458572 42 1 0 4.745250 8.537400 5.020324 43 1 0 5.057016 6.840065 5.455604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061374 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443751 4.555198 0.964812 0.000000 6 N 6.844386 5.183652 5.417739 4.155315 4.673462 7 N 6.499662 5.211785 3.444937 4.008931 4.628674 8 N 5.327645 5.309044 3.604982 2.867283 3.621144 9 N 2.596559 7.624401 4.730261 4.191070 4.235416 10 N 9.324325 14.572514 11.555868 11.686224 11.591435 11 C 7.251181 5.110056 4.642765 4.574248 5.106138 12 C 5.598221 5.280073 4.839556 3.007007 3.667634 13 C 4.273583 5.769325 2.962028 2.344149 3.189729 14 C 3.321357 4.900120 2.834032 1.408633 1.950346 15 C 4.515061 3.609878 2.357350 2.456711 2.515620 16 C 5.021625 2.342412 3.625211 2.776889 2.478477 17 C 6.308378 1.345883 4.084860 4.159592 3.808993 18 C 7.042495 2.369018 3.624460 5.046845 4.811230 19 C 6.698345 3.614244 2.370423 4.869083 4.825961 20 C 5.531783 4.065520 1.370758 3.753574 3.869401 21 C 2.805791 5.808299 2.856881 2.389977 2.684933 22 C 1.767684 6.648089 4.167697 2.855955 2.967693 23 C 1.683940 8.378165 6.582271 4.419306 4.346302 24 C 2.555932 8.518774 6.050613 4.884166 4.850334 25 C 3.983919 9.739919 7.053200 6.339976 6.281830 26 C 4.668498 10.807987 8.402869 7.281489 7.189829 27 C 6.043543 11.980097 9.415935 8.618155 8.518557 28 C 6.746620 12.188972 9.271735 9.107838 9.025411 29 C 6.300378 11.259201 8.072052 8.381724 8.327967 30 C 4.995661 10.007304 6.871799 7.002018 6.964625 31 C 8.168895 13.495460 10.515166 10.530642 10.440652 32 H 8.279961 5.354384 5.189011 5.585651 6.052751 33 H 5.063367 5.665238 5.461221 2.689059 3.346024 34 H 4.731057 2.552091 4.517681 2.432074 1.978185 35 H 8.028241 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142712 7.646037 5.189883 5.071797 38 H 4.376776 10.838682 8.782633 7.122116 7.016980 39 H 6.727283 12.830896 10.437953 9.398328 9.282540 40 H 7.132944 11.617368 8.206397 9.012354 8.971452 41 H 4.948443 9.342719 5.934937 6.573761 6.569013 42 H 4.906927 6.217463 2.327462 3.293060 4.057093 43 H 3.944130 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970966 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799755 14.336608 13 C 3.584748 2.424092 1.438577 4.690169 12.118505 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179455 2.853111 4.621743 12.013104 16 C 4.128959 3.707501 3.435530 5.555869 12.865209 17 C 4.739476 4.269672 4.386699 6.596365 13.653338 18 C 5.442745 4.455820 4.869030 6.835579 13.626782 19 C 5.496148 3.992868 4.448829 6.124674 12.862964 20 C 4.920892 3.306763 3.458128 5.023966 12.074676 21 C 5.697208 4.539465 3.750746 2.372510 9.903793 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483336 7.956757 6.840791 2.298984 7.750851 24 C 8.862137 7.982521 7.015906 1.337236 6.839945 25 C 10.280803 9.280531 8.375349 2.432201 5.372172 26 C 11.296737 10.455784 9.466795 3.707313 4.818527 27 C 12.609023 11.668517 10.729081 4.845613 3.498969 28 C 12.992477 11.834469 11.018374 5.045460 2.586909 29 C 12.126353 10.815533 10.102161 4.204043 3.501724 30 C 10.758552 9.499744 8.753989 2.822806 4.819816 31 C 14.394060 13.180927 12.398160 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314731 33 H 2.145550 3.227011 2.126848 6.626835 14.082097 34 H 3.977158 4.111130 3.583503 5.762958 13.094666 35 H 6.245295 5.346590 5.871732 7.753985 14.288321 36 H 6.177095 4.664122 4.143041 2.547604 9.700062 37 H 9.221229 8.864562 7.693170 3.331043 7.686491 38 H 11.161214 10.527292 9.446382 4.062428 5.616076 39 H 13.418407 12.578639 11.588908 5.805577 3.479034 40 H 12.606877 11.148144 10.544998 4.840408 3.483190 41 H 10.143004 8.741465 8.103960 2.459252 5.636616 42 H 4.201460 2.488776 2.046042 4.767823 11.960936 43 H 4.001980 3.235301 2.078205 4.646494 11.917001 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706990 3.553291 2.558529 1.394249 17 C 4.464841 4.654804 4.681796 3.822807 2.388312 18 C 4.829429 5.421920 5.065573 4.349001 2.789473 19 C 4.705823 5.310037 4.400141 3.843200 2.413313 20 C 4.257866 4.454656 3.135557 2.574508 1.390433 21 C 5.586400 4.609421 2.504910 1.470089 2.418535 22 C 6.775696 5.522048 3.585308 2.558310 3.597329 23 C 8.810225 7.226373 5.645938 4.717364 5.816124 24 C 8.980096 7.635352 5.698169 4.777196 5.733534 25 C 10.333737 9.060110 7.016695 6.142638 7.003921 26 C 11.459234 10.042828 8.131858 7.273151 8.208383 27 C 12.714983 11.361651 9.365694 8.529209 9.400263 28 C 12.954631 11.784582 9.624469 8.810890 9.551334 29 C 11.976517 10.966117 8.708470 7.909772 8.544230 30 C 10.638505 9.595860 7.369715 6.539948 7.217710 31 C 14.323017 13.191639 10.995855 10.203599 10.903062 32 H 1.077182 3.124939 4.439164 5.192284 4.710313 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270104 3.491405 3.787467 2.786791 2.173575 35 H 5.594876 6.364034 6.135845 5.428994 3.869163 36 H 5.832934 5.199586 2.906644 2.184959 2.662870 37 H 9.652971 7.958315 6.555198 5.661019 6.775027 38 H 11.450497 9.888723 8.170394 7.317119 8.344228 39 H 13.592623 12.154206 10.243042 9.413918 10.328692 40 H 12.348768 11.493767 9.159885 8.402480 8.915605 41 H 9.914932 9.036214 6.734847 5.929259 6.484228 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541750 4.672920 4.970161 4.255709 2.982605 22 C 4.477657 5.648432 6.065567 5.463699 4.270986 23 C 6.409065 7.601727 8.196465 7.757483 6.631765 24 C 6.519624 7.605292 7.969093 7.362835 6.276770 25 C 7.820442 8.817034 9.060649 8.394184 7.386406 26 C 8.935011 9.967865 10.305224 9.708635 8.692774 27 C 10.156700 11.126664 11.373075 10.732993 9.773904 28 C 10.394768 11.263635 11.339571 10.606142 9.728409 29 C 9.460374 10.265137 10.226473 9.421728 8.585556 30 C 8.139181 9.001243 9.030703 8.243694 7.338584 31 C 11.752277 12.573111 12.587742 11.835159 11.010176 32 H 4.711197 4.820895 5.014514 4.970341 4.786032 33 H 4.038455 5.139225 6.064690 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893363 2.680818 37 H 7.262559 8.460762 9.133940 8.766012 7.656203 38 H 8.974791 10.075859 10.551243 10.042968 8.984570 39 H 11.033682 12.027622 12.334360 11.736899 10.766966 40 H 9.877121 10.584392 10.405812 9.537267 8.792073 41 H 7.477814 8.271777 8.187984 7.327407 6.460654 42 H 4.063709 5.011431 5.099785 4.184249 2.939017 43 H 4.395956 5.620863 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719320 3.011774 2.500730 1.397178 27 C 7.205017 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253065 2.785265 29 C 6.454876 5.534887 4.956619 3.746843 2.414286 30 C 5.092365 4.154118 3.784285 2.471717 1.397916 31 C 8.775004 7.728047 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825941 9.944631 11.274392 33 H 4.644020 5.315296 6.714490 7.299643 8.749061 34 H 3.870529 4.583441 6.219689 6.559721 7.924873 35 H 6.000106 7.053452 9.130946 8.871191 9.900860 36 H 1.080614 2.084953 4.448921 3.860596 4.914488 37 H 4.827793 3.478534 1.077196 2.227838 2.931297 38 H 6.191054 4.831545 2.704729 2.735678 2.158688 39 H 8.137435 6.859311 5.045370 4.639825 3.394118 40 H 6.934149 6.174694 5.898709 4.612131 3.394926 41 H 4.461766 3.764197 4.055200 2.659209 2.141463 42 H 2.690030 3.883690 6.084168 5.897229 7.090287 43 H 2.824692 3.557197 5.283774 5.475858 6.797074 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422923 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433712 13.669895 13.855807 12.831336 11.510477 33 H 9.619317 10.968806 11.509261 10.800010 9.427963 34 H 8.924520 10.201554 10.579952 9.758801 8.417821 35 H 11.140949 12.162585 12.076054 10.946874 9.806301 36 H 6.237847 7.306338 7.293497 6.203939 4.908269 37 H 2.876027 4.206239 5.250979 5.289531 4.302839 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288243 9.436573 9.547714 8.533198 7.248821 43 H 7.799616 9.052623 9.415957 8.609917 7.284270 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928816 4.153570 0.000000 34 H 11.964319 4.994228 3.572081 0.000000 35 H 13.280464 5.614157 7.027091 4.251232 0.000000 36 H 8.608950 6.639789 5.408614 4.507400 5.821526 37 H 6.581286 10.686171 7.341757 6.964651 10.052448 38 H 4.567735 12.459296 9.360148 8.835099 11.415525 39 H 2.664615 14.568430 11.695918 11.010577 13.124775 40 H 2.667203 13.149470 11.415259 10.275599 11.068294 41 H 4.584696 10.739291 8.978298 7.870158 8.950797 42 H 10.869887 4.577123 3.827890 4.524860 6.133987 43 H 10.791525 5.146400 2.780893 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589917 2.204806 0.000000 39 H 8.304154 4.648186 2.447511 0.000000 40 H 6.526453 6.310847 4.945001 4.290606 0.000000 41 H 4.100050 4.783140 4.286676 4.943769 2.473745 42 H 2.673121 7.055219 8.455064 10.365384 8.872117 43 H 3.378780 6.106331 7.748906 9.869351 9.142156 41 42 43 41 H 0.000000 42 H 6.512709 0.000000 43 H 6.771142 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356216 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709574978 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357453060 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1088. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2783 87. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1088. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2454 1653. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000557 -0.000000162 -0.000000354 2 9 -0.000001726 0.000001599 0.000000707 3 9 0.000000256 -0.000000007 0.000000078 4 8 -0.000001145 0.000000005 -0.000000404 5 1 -0.000001215 0.000000381 -0.000000156 6 7 -0.000002148 -0.000000223 -0.000000977 7 7 -0.000001118 -0.000000336 -0.000000727 8 7 -0.000001174 -0.000000437 -0.000000792 9 7 0.000000605 -0.000000179 0.000000074 10 7 0.000003289 -0.000000410 0.000000935 11 6 -0.000001625 -0.000000183 -0.000000828 12 6 -0.000001773 -0.000000344 -0.000001018 13 6 -0.000000653 -0.000000532 -0.000000714 14 6 -0.000000616 -0.000000050 -0.000000255 15 6 -0.000000687 0.000000462 0.000000068 16 6 -0.000001217 0.000000811 0.000000213 17 6 -0.000001243 0.000001167 0.000000525 18 6 -0.000000732 0.000001215 0.000000756 19 6 -0.000000205 0.000000754 0.000000630 20 6 -0.000000247 0.000000427 0.000000242 21 6 -0.000000043 -0.000000140 -0.000000096 22 6 0.000000079 -0.000000072 -0.000000112 23 6 0.000000022 -0.000000192 -0.000000144 24 6 0.000000560 -0.000000220 0.000000047 25 6 0.000001183 -0.000000265 0.000000252 26 6 0.000001185 -0.000000327 0.000000175 27 6 0.000001742 -0.000000352 0.000000359 28 6 0.000002268 -0.000000334 0.000000595 29 6 0.000002247 -0.000000278 0.000000654 30 6 0.000001711 -0.000000215 0.000000488 31 6 0.000002846 -0.000000401 0.000000739 32 1 -0.000001768 -0.000000115 -0.000000789 33 1 -0.000001965 -0.000000379 -0.000001087 34 1 -0.000001580 0.000000825 0.000000093 35 1 -0.000000777 0.000001545 0.000001025 36 1 0.000000375 -0.000000131 0.000000029 37 1 -0.000000108 -0.000000234 -0.000000228 38 1 0.000000782 -0.000000366 -0.000000014 39 1 0.000001743 -0.000000429 0.000000304 40 1 0.000002679 -0.000000248 0.000000834 41 1 0.000001694 -0.000000170 0.000000511 42 1 -0.000000240 -0.000000651 -0.000000650 43 1 -0.000000705 -0.000000812 -0.000000985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003289 RMS 0.000000947 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 0.000000015 Search for a local minimum. Step number 53 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 53 DE= -3.18D-11 DEPred=-3.50D-12 R= 9.09D+00 Trust test= 9.09D+00 RLast= 7.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00105 0.00382 0.00550 0.00636 0.01122 Eigenvalues --- 0.01183 0.01370 0.01516 0.01610 0.01840 Eigenvalues --- 0.01854 0.01880 0.01934 0.02073 0.02119 Eigenvalues --- 0.02122 0.02155 0.02183 0.02188 0.02225 Eigenvalues --- 0.02227 0.02239 0.02252 0.02254 0.02259 Eigenvalues --- 0.02305 0.02361 0.02468 0.02493 0.02523 Eigenvalues --- 0.02625 0.03555 0.03672 0.04749 0.05344 Eigenvalues --- 0.05565 0.06446 0.06486 0.07040 0.07495 Eigenvalues --- 0.07939 0.08220 0.09263 0.12142 0.12803 Eigenvalues --- 0.15586 0.15725 0.15899 0.15981 0.15994 Eigenvalues --- 0.16002 0.16010 0.16021 0.16061 0.16127 Eigenvalues --- 0.16149 0.16865 0.19852 0.21808 0.22052 Eigenvalues --- 0.22687 0.23012 0.23350 0.23643 0.23802 Eigenvalues --- 0.23969 0.24294 0.24859 0.24912 0.25006 Eigenvalues --- 0.25222 0.25792 0.25813 0.25991 0.26815 Eigenvalues --- 0.28077 0.29331 0.33088 0.33714 0.34856 Eigenvalues --- 0.34895 0.35416 0.35509 0.35803 0.35863 Eigenvalues --- 0.35876 0.35911 0.35953 0.36085 0.36224 Eigenvalues --- 0.36338 0.36459 0.36940 0.38759 0.40793 Eigenvalues --- 0.41135 0.41414 0.42183 0.42354 0.42972 Eigenvalues --- 0.43881 0.45182 0.45231 0.46223 0.46554 Eigenvalues --- 0.46962 0.47267 0.47395 0.48241 0.49866 Eigenvalues --- 0.50320 0.52177 0.52393 0.52639 0.53747 Eigenvalues --- 0.54425 0.54660 0.55605 0.56471 0.57201 Eigenvalues --- 0.60859 0.67286 1.28794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-4.54930210D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04664067D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002581 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91886 -0.00000 0.00000 0.00000 0.00000 2.91886 R19 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 -0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 -0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 -0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 -0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 -0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13431 D5 -2.85223 0.00000 0.00000 0.00000 0.00000 -2.85223 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90183 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00000 0.00000 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07770 0.00000 0.00000 0.00004 0.00004 -3.07766 D80 0.06457 0.00000 0.00000 0.00004 0.00004 0.06461 D81 0.07531 0.00000 0.00000 0.00004 0.00004 0.07535 D82 -3.06560 0.00000 0.00000 0.00004 0.00004 -3.06556 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 -0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.157193D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233966 5.336064 7.763113 2 9 0 -0.209399 7.358287 1.454099 3 9 0 3.029559 10.099840 4.840815 4 8 0 2.783125 5.893664 5.091162 5 1 0 1.838037 5.707574 5.036010 6 7 0 4.851964 6.240107 1.504169 7 7 0 4.808767 8.241230 2.550052 8 7 0 4.710838 7.232899 3.444444 9 7 0 1.916307 7.709221 8.767770 10 7 0 -0.156710 9.187807 15.911227 11 6 0 4.895028 7.593324 1.406766 12 6 0 4.725916 6.052018 2.801496 13 6 0 4.463369 7.507976 4.834623 14 6 0 2.973941 7.286568 5.178663 15 6 0 2.074390 8.054482 4.161651 16 6 0 1.282075 7.344790 3.260261 17 6 0 0.549357 8.050815 2.323637 18 6 0 0.525409 9.443975 2.303930 19 6 0 1.347049 10.131593 3.171367 20 6 0 2.119888 9.440133 4.055791 21 6 0 2.621982 7.813804 6.505053 22 6 0 2.249853 7.098283 7.625129 23 6 0 1.780202 5.496557 9.376802 24 6 0 1.658574 6.838350 9.749277 25 6 0 1.271825 7.320941 11.080665 26 6 0 1.069427 6.441031 12.146919 27 6 0 0.701845 6.917131 13.391366 28 6 0 0.532261 8.290731 13.584712 29 6 0 0.734571 9.179568 12.524840 30 6 0 1.101593 8.693338 11.284911 31 6 0 0.152073 8.786245 14.868941 32 1 0 4.999128 8.114552 0.469854 33 1 0 4.645931 5.110875 3.316838 34 1 0 1.267079 6.266252 3.226285 35 1 0 -0.180082 9.936464 1.642540 36 1 0 2.637969 8.887359 6.627331 37 1 0 1.614050 4.623523 9.985536 38 1 0 1.201952 5.376803 12.016282 39 1 0 0.547071 6.233943 14.213269 40 1 0 0.602727 10.240433 12.678914 41 1 0 1.259832 9.370013 10.458553 42 1 0 4.745252 8.537390 5.020327 43 1 0 5.057009 6.840053 5.455607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061379 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780624 4.443752 4.555198 0.964812 0.000000 6 N 6.844384 5.183650 5.417741 4.155315 4.673462 7 N 6.499661 5.211784 3.444940 4.008932 4.628675 8 N 5.327643 5.309042 3.604984 2.867283 3.621144 9 N 2.596559 7.624406 4.730261 4.191070 4.235417 10 N 9.324324 14.572524 11.555870 11.686223 11.591436 11 C 7.251180 5.110055 4.642768 4.574249 5.106139 12 C 5.598218 5.280071 4.839558 3.007006 3.667634 13 C 4.273581 5.769324 2.962028 2.344149 3.189728 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515063 3.609878 2.357350 2.456711 2.515620 16 C 5.021628 2.342412 3.625211 2.776890 2.478478 17 C 6.308381 1.345883 4.084861 4.159593 3.808994 18 C 7.042498 2.369018 3.624460 5.046846 4.811231 19 C 6.698347 3.614244 2.370423 4.869083 4.825962 20 C 5.531784 4.065520 1.370758 3.753575 3.869401 21 C 2.805792 5.808300 2.856881 2.389977 2.684933 22 C 1.767684 6.648092 4.167697 2.855954 2.967693 23 C 1.683940 8.378172 6.582271 4.419305 4.346304 24 C 2.555932 8.518781 6.050613 4.884166 4.850335 25 C 3.983919 9.739928 7.053201 6.339976 6.281832 26 C 4.668497 10.808013 8.402867 7.281489 7.189837 27 C 6.043542 11.980122 9.415934 8.618155 8.518565 28 C 6.746619 12.188981 9.271737 9.107837 9.025412 29 C 6.300377 11.259193 8.072057 8.381724 8.327962 30 C 4.995661 10.007294 6.871803 7.002018 6.964619 31 C 8.168894 13.495470 10.515169 10.530642 10.440653 32 H 8.279960 5.354384 5.189014 5.585651 6.052752 33 H 5.063363 5.665235 5.461222 2.689058 3.346023 34 H 4.731060 2.552091 4.517681 2.432074 1.978186 35 H 8.028246 2.585220 4.534032 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142719 7.646037 5.189884 5.071800 38 H 4.376775 10.838722 8.782628 7.122116 7.016995 39 H 6.727282 12.830932 10.437950 9.398328 9.282551 40 H 7.132943 11.617348 8.206404 9.012353 8.971443 41 H 4.948443 9.342691 5.934944 6.573759 6.569000 42 H 4.906926 6.217462 2.327463 3.293060 4.057093 43 H 3.944127 6.634431 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799754 14.336606 13 C 3.584748 2.424092 1.438577 4.690167 12.118503 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179457 2.853111 4.621745 12.013108 16 C 4.128958 3.707500 3.435529 5.555872 12.865215 17 C 4.739475 4.269672 4.386698 6.596369 13.653347 18 C 5.442745 4.455820 4.869030 6.835584 13.626792 19 C 5.496149 3.992869 4.448829 6.124678 12.862973 20 C 4.920893 3.306765 3.458129 5.023968 12.074682 21 C 5.697209 4.539466 3.750746 2.372510 9.903793 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483334 7.956755 6.840788 2.298984 7.750849 24 C 8.862135 7.982520 7.015903 1.337236 6.839944 25 C 10.280802 9.280531 8.375347 2.432201 5.372172 26 C 11.296730 10.455775 9.466784 3.707312 4.818527 27 C 12.609017 11.668510 10.729072 4.845613 3.498969 28 C 12.992475 11.834470 11.018373 5.045460 2.586909 29 C 12.126357 10.815541 10.102168 4.204045 3.501724 30 C 10.758557 9.499753 8.753996 2.822808 4.819816 31 C 14.394059 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861348 16.314734 33 H 2.145550 3.227011 2.126848 6.626832 14.082094 34 H 3.977156 4.111129 3.583501 5.762961 13.094671 35 H 6.245294 5.346589 5.871731 7.753991 14.288334 36 H 6.177095 4.664123 4.143041 2.547604 9.700064 37 H 9.221227 8.864561 7.693168 3.331043 7.686488 38 H 11.161201 10.527277 9.446363 4.062426 5.616076 39 H 13.418397 12.578628 11.588894 5.805576 3.479034 40 H 12.606885 11.148158 10.545011 4.840410 3.483190 41 H 10.143014 8.741481 8.103976 2.459256 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960936 43 H 4.001980 3.235300 2.078205 4.646492 11.916997 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244041 3.200696 1.544597 0.000000 15 C 3.969642 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706989 3.553290 2.558529 1.394249 17 C 4.464841 4.654802 4.681795 3.822807 2.388312 18 C 4.829429 5.421919 5.065573 4.349001 2.789473 19 C 4.705825 5.310036 4.400141 3.843200 2.413313 20 C 4.257868 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522047 3.585307 2.558310 3.597330 23 C 8.810224 7.226370 5.645935 4.717364 5.816127 24 C 8.980095 7.635350 5.698166 4.777196 5.733537 25 C 10.333737 9.060108 7.016693 6.142638 7.003924 26 C 11.459227 10.042818 8.131845 7.273149 8.208391 27 C 12.714977 11.361642 9.365683 8.529208 9.400270 28 C 12.954631 11.784580 9.624468 8.810891 9.551338 29 C 11.976524 10.966121 8.708478 7.909774 8.544229 30 C 10.638511 9.595865 7.369725 6.539950 7.217708 31 C 14.323018 13.191637 10.995853 10.203600 10.903066 32 H 1.077182 3.124939 4.439164 5.192285 4.710314 33 H 3.142129 1.075976 2.843078 3.315959 3.998920 34 H 4.270103 3.491403 3.787466 2.786791 2.173575 35 H 5.594876 6.364033 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906645 2.184959 2.662871 37 H 9.652970 7.958313 6.555196 5.661019 6.775030 38 H 11.450484 9.888706 8.170371 7.317115 8.344240 39 H 13.592614 12.154193 10.243025 9.413916 10.328702 40 H 12.348779 11.493776 9.159901 8.402484 8.915601 41 H 9.914945 9.036225 6.734867 5.929262 6.484220 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672921 4.970163 4.255710 2.982605 22 C 4.477660 5.648436 6.065571 5.463701 4.270987 23 C 6.409070 7.601734 8.196471 7.757488 6.631768 24 C 6.519629 7.605298 7.969099 7.362839 6.276772 25 C 7.820447 8.817041 9.060657 8.394190 7.386410 26 C 8.935027 9.967886 10.305245 9.708649 8.692781 27 C 10.156715 11.126685 11.373096 10.733007 9.773912 28 C 10.394773 11.263643 11.339580 10.606150 9.728413 29 C 9.460369 10.265131 10.226469 9.421727 8.585557 30 C 8.139175 9.001235 9.030696 8.243690 7.338584 31 C 11.752283 12.573120 12.587752 11.835167 11.010181 32 H 4.711198 4.820895 5.014515 4.970343 4.786035 33 H 4.038453 5.139223 6.064688 6.009276 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262564 8.460768 9.133946 8.766016 7.656206 38 H 8.974814 10.075891 10.551274 10.042988 8.984580 39 H 11.033703 12.027650 12.334388 11.736918 10.766976 40 H 9.877109 10.584377 10.405798 9.537259 8.792071 41 H 7.477796 8.271754 8.187963 7.327394 6.460649 42 H 4.063708 5.011430 5.099784 4.184248 2.939016 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010457 4.719319 3.011774 2.500729 1.397178 27 C 7.205016 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203005 4.253064 2.785264 29 C 6.454879 5.534888 4.956617 3.746843 2.414286 30 C 5.092368 4.154119 3.784283 2.471717 1.397916 31 C 8.775005 7.728047 6.605788 5.681092 4.213312 32 H 6.493450 7.732353 9.825941 9.944631 11.274392 33 H 4.644019 5.315294 6.714486 7.299640 8.749057 34 H 3.870530 4.583443 6.219694 6.559725 7.924877 35 H 6.000108 7.053456 9.130953 8.871198 9.900869 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931295 38 H 6.191050 4.831543 2.704730 2.735678 2.158687 39 H 8.137433 6.859310 5.045370 4.639825 3.394118 40 H 6.934153 6.174696 5.898707 4.612131 3.394926 41 H 4.461772 3.764199 4.055198 2.659209 2.141463 42 H 2.690030 3.883689 6.084165 5.897227 7.090285 43 H 2.824691 3.557195 5.283769 5.475853 6.797069 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447207 3.708840 32 H 12.433707 13.669891 13.855809 12.831343 11.510483 33 H 9.619305 10.968796 11.509257 10.800013 9.427967 34 H 8.924536 10.201569 10.579957 9.758796 8.417814 35 H 11.140975 12.162610 12.076065 10.946869 9.806293 36 H 6.237844 7.306336 7.293499 6.203944 4.908274 37 H 2.876026 4.206238 5.250976 5.289527 4.302835 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288228 9.436560 9.547713 8.533209 7.248833 43 H 7.799596 9.052605 9.415952 8.609927 7.284282 31 32 33 34 35 31 C 0.000000 32 H 15.207854 0.000000 33 H 12.928812 4.153570 0.000000 34 H 11.964324 4.994228 3.572078 0.000000 35 H 13.280476 5.614158 7.027090 4.251232 0.000000 36 H 8.608951 6.639790 5.408614 4.507400 5.821527 37 H 6.581282 10.686171 7.341754 6.964656 10.052455 38 H 4.567735 12.459286 9.360130 8.835123 11.415562 39 H 2.664615 14.568423 11.695903 11.010598 13.124811 40 H 2.667203 13.149481 11.415267 10.275586 11.068277 41 H 4.584696 10.739303 8.978309 7.870139 8.950772 42 H 10.869886 4.577122 3.827890 4.524859 6.133986 43 H 10.791521 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589912 2.204809 0.000000 39 H 8.304151 4.648185 2.447511 0.000000 40 H 6.526460 6.310843 4.945002 4.290606 0.000000 41 H 4.100059 4.783136 4.286676 4.943769 2.473746 42 H 2.673122 7.055217 8.455038 10.365364 8.872137 43 H 3.378780 6.106327 7.748872 9.869324 9.142175 41 42 43 41 H 0.000000 42 H 6.512735 0.000000 43 H 6.771169 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356218 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708191676 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356069766 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 403. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2340 1484. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 403. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3130 3051. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000515 -0.000000129 -0.000000317 2 9 -0.000001747 0.000001567 0.000000676 3 9 0.000000264 -0.000000024 0.000000094 4 8 -0.000001151 0.000000068 -0.000000438 5 1 -0.000001245 0.000000358 -0.000000157 6 7 -0.000002095 -0.000000196 -0.000001011 7 7 -0.000001084 -0.000000326 -0.000000697 8 7 -0.000001169 -0.000000396 -0.000000840 9 7 0.000000602 -0.000000158 0.000000115 10 7 0.000003291 -0.000000421 0.000000911 11 6 -0.000001690 -0.000000241 -0.000000816 12 6 -0.000001798 -0.000000337 -0.000000983 13 6 -0.000000651 -0.000000512 -0.000000718 14 6 -0.000000648 -0.000000061 -0.000000318 15 6 -0.000000663 0.000000367 0.000000096 16 6 -0.000001165 0.000000801 0.000000263 17 6 -0.000001211 0.000001225 0.000000576 18 6 -0.000000760 0.000001198 0.000000745 19 6 -0.000000274 0.000000842 0.000000558 20 6 -0.000000197 0.000000367 0.000000285 21 6 -0.000000045 -0.000000071 -0.000000101 22 6 0.000000017 -0.000000176 -0.000000081 23 6 0.000000007 -0.000000214 -0.000000184 24 6 0.000000639 -0.000000201 0.000000035 25 6 0.000001156 -0.000000255 0.000000219 26 6 0.000001183 -0.000000337 0.000000184 27 6 0.000001716 -0.000000395 0.000000340 28 6 0.000002267 -0.000000339 0.000000599 29 6 0.000002280 -0.000000260 0.000000647 30 6 0.000001717 -0.000000224 0.000000463 31 6 0.000002837 -0.000000368 0.000000796 32 1 -0.000001770 -0.000000116 -0.000000784 33 1 -0.000001956 -0.000000384 -0.000001099 34 1 -0.000001581 0.000000816 0.000000088 35 1 -0.000000762 0.000001544 0.000001040 36 1 0.000000366 -0.000000129 0.000000034 37 1 -0.000000112 -0.000000219 -0.000000250 38 1 0.000000760 -0.000000355 -0.000000008 39 1 0.000001734 -0.000000432 0.000000304 40 1 0.000002687 -0.000000234 0.000000838 41 1 0.000001713 -0.000000168 0.000000524 42 1 -0.000000242 -0.000000651 -0.000000656 43 1 -0.000000705 -0.000000825 -0.000000975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003291 RMS 0.000000947 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 0.000000015 Search for a local minimum. Step number 54 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 54 DE= 6.37D-12 DEPred=-4.16D-12 R=-1.53D+00 Trust test=-1.53D+00 RLast= 8.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00103 0.00375 0.00549 0.00636 0.01126 Eigenvalues --- 0.01185 0.01374 0.01515 0.01610 0.01840 Eigenvalues --- 0.01848 0.01879 0.01942 0.02072 0.02119 Eigenvalues --- 0.02122 0.02153 0.02183 0.02188 0.02225 Eigenvalues --- 0.02227 0.02238 0.02253 0.02254 0.02259 Eigenvalues --- 0.02305 0.02361 0.02468 0.02493 0.02523 Eigenvalues --- 0.02626 0.03556 0.03674 0.04746 0.05344 Eigenvalues --- 0.05566 0.06449 0.06486 0.07041 0.07496 Eigenvalues --- 0.07938 0.08219 0.09265 0.12137 0.12803 Eigenvalues --- 0.15582 0.15720 0.15900 0.15982 0.15994 Eigenvalues --- 0.16002 0.16010 0.16021 0.16061 0.16127 Eigenvalues --- 0.16149 0.16865 0.19858 0.21821 0.22052 Eigenvalues --- 0.22692 0.23012 0.23355 0.23643 0.23799 Eigenvalues --- 0.23968 0.24292 0.24856 0.24913 0.25007 Eigenvalues --- 0.25225 0.25786 0.25813 0.25996 0.26818 Eigenvalues --- 0.28081 0.29346 0.33088 0.33710 0.34859 Eigenvalues --- 0.34895 0.35417 0.35509 0.35803 0.35863 Eigenvalues --- 0.35876 0.35912 0.35953 0.36085 0.36225 Eigenvalues --- 0.36339 0.36459 0.36949 0.38765 0.40792 Eigenvalues --- 0.41151 0.41438 0.42185 0.42353 0.42973 Eigenvalues --- 0.43886 0.45181 0.45239 0.46225 0.46559 Eigenvalues --- 0.46964 0.47267 0.47397 0.48247 0.49877 Eigenvalues --- 0.50317 0.52178 0.52388 0.52640 0.53746 Eigenvalues --- 0.54424 0.54661 0.55613 0.56489 0.57204 Eigenvalues --- 0.60873 0.67313 1.28795 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-4.78804892D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02704481D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002858 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 -0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 -0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 -0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 -0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 -0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 -0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 -0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 -0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 -0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 -0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85223 -0.00000 0.00000 0.00000 0.00000 -2.85222 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09301 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90183 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 -0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00000 -0.00000 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07766 -0.00000 0.00000 -0.00005 -0.00005 -3.07770 D80 0.06461 -0.00000 0.00000 -0.00004 -0.00004 0.06457 D81 0.07535 -0.00000 0.00000 -0.00005 -0.00005 0.07530 D82 -3.06556 -0.00000 0.00000 -0.00005 -0.00005 -3.06561 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00000 -0.00000 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 -0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.837233D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233982 5.336064 7.763116 2 9 0 -0.209405 7.358265 1.454110 3 9 0 3.029547 10.099841 4.840812 4 8 0 2.783138 5.893664 5.091164 5 1 0 1.838052 5.707568 5.036013 6 7 0 4.851968 6.240118 1.504166 7 7 0 4.808760 8.241241 2.550048 8 7 0 4.710840 7.232910 3.444441 9 7 0 1.916312 7.709220 8.767770 10 7 0 -0.156718 9.187811 15.911222 11 6 0 4.895022 7.593335 1.406763 12 6 0 4.725925 6.052029 2.801493 13 6 0 4.463372 7.507986 4.834620 14 6 0 2.973947 7.286569 5.178664 15 6 0 2.074388 8.054477 4.161653 16 6 0 1.282075 7.344779 3.260266 17 6 0 0.549350 8.050799 2.323644 18 6 0 0.525392 9.443958 2.303936 19 6 0 1.347031 10.131582 3.171369 20 6 0 2.119877 9.440128 4.055791 21 6 0 2.621987 7.813804 6.505054 22 6 0 2.249861 7.098282 7.625131 23 6 0 1.780214 5.496556 9.376804 24 6 0 1.658580 6.838349 9.749277 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069378 6.441027 12.146907 27 6 0 0.701793 6.917129 13.391352 28 6 0 0.532258 8.290733 13.584709 29 6 0 0.734619 9.179573 12.524849 30 6 0 1.101643 8.693342 11.284922 31 6 0 0.152067 8.786249 14.868937 32 1 0 4.999115 8.114564 0.469850 33 1 0 4.645948 5.110885 3.316836 34 1 0 1.267085 6.266241 3.226291 35 1 0 -0.180104 9.936442 1.642548 36 1 0 2.637968 8.887359 6.627330 37 1 0 1.614068 4.623521 9.985538 38 1 0 1.201862 5.376796 12.016260 39 1 0 0.546979 6.233938 14.213245 40 1 0 0.602813 10.240441 12.678932 41 1 0 1.259920 9.370020 10.458574 42 1 0 4.745250 8.537401 5.020324 43 1 0 5.057017 6.840066 5.455603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061374 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443750 4.555198 0.964812 0.000000 6 N 6.844386 5.183653 5.417738 4.155315 4.673462 7 N 6.499662 5.211785 3.444936 4.008931 4.628674 8 N 5.327645 5.309044 3.604981 2.867283 3.621144 9 N 2.596559 7.624400 4.730261 4.191070 4.235416 10 N 9.324326 14.572512 11.555867 11.686224 11.591435 11 C 7.251182 5.110056 4.642764 4.574248 5.106138 12 C 5.598221 5.280073 4.839556 3.007007 3.667634 13 C 4.273583 5.769325 2.962028 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408633 1.950346 15 C 4.515060 3.609878 2.357350 2.456711 2.515619 16 C 5.021625 2.342412 3.625211 2.776889 2.478477 17 C 6.308377 1.345883 4.084860 4.159592 3.808993 18 C 7.042494 2.369018 3.624460 5.046845 4.811230 19 C 6.698344 3.614244 2.370423 4.869083 4.825961 20 C 5.531782 4.065520 1.370758 3.753574 3.869401 21 C 2.805791 5.808299 2.856881 2.389977 2.684933 22 C 1.767684 6.648089 4.167697 2.855955 2.967693 23 C 1.683940 8.378164 6.582271 4.419306 4.346302 24 C 2.555932 8.518773 6.050613 4.884166 4.850333 25 C 3.983919 9.739918 7.053200 6.339976 6.281830 26 C 4.668498 10.807984 8.402869 7.281489 7.189828 27 C 6.043543 11.980094 9.415935 8.618155 8.518557 28 C 6.746620 12.188971 9.271735 9.107838 9.025411 29 C 6.300378 11.259202 8.072052 8.381725 8.327968 30 C 4.995661 10.007305 6.871798 7.002019 6.964625 31 C 8.168895 13.495459 10.515166 10.530642 10.440652 32 H 8.279961 5.354385 5.189011 5.585651 6.052751 33 H 5.063367 5.665238 5.461221 2.689060 3.346025 34 H 4.731057 2.552091 4.517681 2.432074 1.978184 35 H 8.028240 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142711 7.646037 5.189883 5.071797 38 H 4.376776 10.838677 8.782633 7.122117 7.016979 39 H 6.727283 12.830891 10.437953 9.398328 9.282539 40 H 7.132944 11.617370 8.206396 9.012354 8.971453 41 H 4.948444 9.342722 5.934936 6.573761 6.569014 42 H 4.906928 6.217464 2.327462 3.293060 4.057093 43 H 3.944131 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970966 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799755 14.336608 13 C 3.584748 2.424092 1.438577 4.690169 12.118505 14 C 4.257225 3.344781 2.455037 3.765490 11.340352 15 C 4.250775 3.179455 2.853111 4.621743 12.013103 16 C 4.128959 3.707501 3.435530 5.555869 12.865208 17 C 4.739476 4.269672 4.386699 6.596364 13.653337 18 C 5.442746 4.455820 4.869031 6.835578 13.626780 19 C 5.496148 3.992868 4.448829 6.124674 12.862963 20 C 4.920892 3.306763 3.458128 5.023965 12.074676 21 C 5.697208 4.539465 3.750746 2.372510 9.903792 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483336 7.956757 6.840792 2.298984 7.750851 24 C 8.862137 7.982521 7.015906 1.337236 6.839945 25 C 10.280804 9.280531 8.375349 2.432201 5.372172 26 C 11.296738 10.455785 9.466797 3.707313 4.818527 27 C 12.609024 11.668518 10.729083 4.845613 3.498969 28 C 12.992477 11.834469 11.018375 5.045460 2.586909 29 C 12.126352 10.815532 10.102160 4.204043 3.501724 30 C 10.758552 9.499743 8.753988 2.822806 4.819816 31 C 14.394060 13.180927 12.398161 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314731 33 H 2.145550 3.227011 2.126848 6.626835 14.082098 34 H 3.977158 4.111130 3.583503 5.762958 13.094666 35 H 6.245295 5.346590 5.871732 7.753984 14.288319 36 H 6.177095 4.664122 4.143040 2.547604 9.700062 37 H 9.221229 8.864562 7.693170 3.331043 7.686492 38 H 11.161215 10.527294 9.446384 4.062429 5.616075 39 H 13.418408 12.578641 11.588910 5.805577 3.479034 40 H 12.606876 11.148142 10.544997 4.840408 3.483190 41 H 10.143003 8.741463 8.103959 2.459252 5.636616 42 H 4.201460 2.488776 2.046042 4.767823 11.960936 43 H 4.001979 3.235301 2.078205 4.646495 11.917001 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706990 3.553291 2.558529 1.394249 17 C 4.464842 4.654804 4.681796 3.822807 2.388312 18 C 4.829429 5.421920 5.065573 4.349001 2.789473 19 C 4.705823 5.310037 4.400141 3.843200 2.413313 20 C 4.257866 4.454656 3.135557 2.574508 1.390433 21 C 5.586400 4.609422 2.504910 1.470089 2.418535 22 C 6.775696 5.522048 3.585309 2.558310 3.597329 23 C 8.810226 7.226374 5.645939 4.717364 5.816124 24 C 8.980096 7.635353 5.698169 4.777196 5.733534 25 C 10.333737 9.060111 7.016696 6.142638 7.003920 26 C 11.459235 10.042829 8.131859 7.273151 8.208382 27 C 12.714983 11.361652 9.365695 8.529209 9.400262 28 C 12.954631 11.784583 9.624470 8.810890 9.551333 29 C 11.976517 10.966116 8.708469 7.909772 8.544230 30 C 10.638504 9.595860 7.369714 6.539948 7.217710 31 C 14.323017 13.191639 10.995855 10.203599 10.903061 32 H 1.077182 3.124939 4.439164 5.192284 4.710313 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270104 3.491406 3.787467 2.786792 2.173575 35 H 5.594877 6.364035 6.135845 5.428994 3.869163 36 H 5.832934 5.199586 2.906644 2.184959 2.662870 37 H 9.652971 7.958316 6.555199 5.661019 6.775027 38 H 11.450499 9.888725 8.170396 7.317120 8.344227 39 H 13.592624 12.154208 10.243044 9.413919 10.328690 40 H 12.348767 11.493766 9.159884 8.402480 8.915605 41 H 9.914931 9.036212 6.734845 5.929258 6.484228 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541750 4.672919 4.970161 4.255709 2.982604 22 C 4.477657 5.648432 6.065567 5.463699 4.270986 23 C 6.409064 7.601726 8.196464 7.757483 6.631765 24 C 6.519624 7.605291 7.969092 7.362834 6.276769 25 C 7.820441 8.817033 9.060648 8.394183 7.386406 26 C 8.935009 9.967862 10.305221 9.708633 8.692773 27 C 10.156698 11.126662 11.373073 10.732991 9.773903 28 C 10.394767 11.263634 11.339569 10.606141 9.728408 29 C 9.460374 10.265137 10.226473 9.421728 8.585556 30 C 8.139182 9.001244 9.030703 8.243694 7.338584 31 C 11.752276 12.573110 12.587741 11.835158 11.010175 32 H 4.711197 4.820895 5.014514 4.970341 4.786032 33 H 4.038456 5.139226 6.064690 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893363 2.680818 37 H 7.262558 8.460761 9.133939 8.766011 7.656203 38 H 8.974788 10.075855 10.551240 10.042966 8.984569 39 H 11.033679 12.027618 12.334356 11.736896 10.766965 40 H 9.877122 10.584393 10.405813 9.537267 8.792073 41 H 7.477815 8.271779 8.187986 7.327408 6.460655 42 H 4.063709 5.011431 5.099785 4.184249 2.939017 43 H 4.395956 5.620864 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719320 3.011774 2.500730 1.397178 27 C 7.205017 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253065 2.785265 29 C 6.454876 5.534887 4.956619 3.746843 2.414286 30 C 5.092364 4.154118 3.784285 2.471717 1.397916 31 C 8.775004 7.728047 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825942 9.944631 11.274392 33 H 4.644020 5.315297 6.714491 7.299644 8.749061 34 H 3.870529 4.583441 6.219689 6.559720 7.924872 35 H 6.000106 7.053452 9.130945 8.871190 9.900859 36 H 1.080614 2.084953 4.448921 3.860596 4.914488 37 H 4.827793 3.478534 1.077196 2.227838 2.931297 38 H 6.191055 4.831546 2.704729 2.735679 2.158688 39 H 8.137435 6.859311 5.045370 4.639825 3.394118 40 H 6.934148 6.174694 5.898709 4.612131 3.394926 41 H 4.461766 3.764196 4.055201 2.659209 2.141463 42 H 2.690030 3.883690 6.084168 5.897230 7.090287 43 H 2.824692 3.557197 5.283775 5.475858 6.797075 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422923 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433713 13.669895 13.855807 12.831336 11.510476 33 H 9.619318 10.968808 11.509261 10.800010 9.427963 34 H 8.924518 10.201553 10.579951 9.758802 8.417822 35 H 11.140946 12.162582 12.076052 10.946874 9.806302 36 H 6.237847 7.306338 7.293497 6.203939 4.908268 37 H 2.876027 4.206239 5.250980 5.289531 4.302839 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288245 9.436575 9.547714 8.533197 7.248819 43 H 7.799618 9.052625 9.415957 8.609917 7.284269 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928817 4.153570 0.000000 34 H 11.964318 4.994228 3.572081 0.000000 35 H 13.280462 5.614158 7.027092 4.251232 0.000000 36 H 8.608950 6.639788 5.408614 4.507400 5.821526 37 H 6.581286 10.686171 7.341758 6.964650 10.052446 38 H 4.567735 12.459298 9.360150 8.835096 11.415520 39 H 2.664615 14.568431 11.695919 11.010575 13.124771 40 H 2.667203 13.149468 11.415259 10.275600 11.068295 41 H 4.584696 10.739290 8.978297 7.870159 8.950800 42 H 10.869887 4.577123 3.827890 4.524860 6.133987 43 H 10.791526 5.146400 2.780893 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589918 2.204806 0.000000 39 H 8.304155 4.648186 2.447511 0.000000 40 H 6.526452 6.310848 4.945001 4.290606 0.000000 41 H 4.100049 4.783141 4.286676 4.943769 2.473745 42 H 2.673121 7.055219 8.455067 10.365386 8.872115 43 H 3.378780 6.106332 7.748910 9.869354 9.142154 41 42 43 41 H 0.000000 42 H 6.512706 0.000000 43 H 6.771139 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356215 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709700513 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357578598 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 907. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2879 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3026. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2488 1706. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000561 -0.000000167 -0.000000362 2 9 -0.000001725 0.000001602 0.000000710 3 9 0.000000249 -0.000000008 0.000000074 4 8 -0.000001146 -0.000000001 -0.000000404 5 1 -0.000001212 0.000000384 -0.000000154 6 7 -0.000002154 -0.000000228 -0.000000970 7 7 -0.000001126 -0.000000331 -0.000000729 8 7 -0.000001171 -0.000000440 -0.000000787 9 7 0.000000602 -0.000000182 0.000000078 10 7 0.000003288 -0.000000409 0.000000938 11 6 -0.000001616 -0.000000181 -0.000000825 12 6 -0.000001773 -0.000000347 -0.000001029 13 6 -0.000000649 -0.000000532 -0.000000716 14 6 -0.000000614 -0.000000055 -0.000000250 15 6 -0.000000688 0.000000483 0.000000063 16 6 -0.000001223 0.000000807 0.000000210 17 6 -0.000001249 0.000001156 0.000000518 18 6 -0.000000729 0.000001222 0.000000755 19 6 -0.000000192 0.000000740 0.000000645 20 6 -0.000000247 0.000000438 0.000000237 21 6 -0.000000043 -0.000000141 -0.000000091 22 6 0.000000087 -0.000000063 -0.000000119 23 6 0.000000023 -0.000000186 -0.000000134 24 6 0.000000554 -0.000000222 0.000000045 25 6 0.000001185 -0.000000269 0.000000255 26 6 0.000001186 -0.000000324 0.000000172 27 6 0.000001746 -0.000000353 0.000000358 28 6 0.000002267 -0.000000331 0.000000594 29 6 0.000002245 -0.000000279 0.000000651 30 6 0.000001710 -0.000000215 0.000000492 31 6 0.000002848 -0.000000403 0.000000735 32 1 -0.000001768 -0.000000115 -0.000000788 33 1 -0.000001965 -0.000000378 -0.000001087 34 1 -0.000001578 0.000000824 0.000000095 35 1 -0.000000779 0.000001546 0.000001021 36 1 0.000000376 -0.000000132 0.000000028 37 1 -0.000000108 -0.000000234 -0.000000227 38 1 0.000000784 -0.000000366 -0.000000014 39 1 0.000001744 -0.000000429 0.000000305 40 1 0.000002677 -0.000000249 0.000000833 41 1 0.000001692 -0.000000170 0.000000511 42 1 -0.000000240 -0.000000651 -0.000000650 43 1 -0.000000705 -0.000000811 -0.000000986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003288 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000088 RMS 0.000000018 Search for a local minimum. Step number 55 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 55 DE= 2.18D-11 DEPred=-4.84D-12 R=-4.51D+00 Trust test=-4.51D+00 RLast= 9.17D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00105 0.00382 0.00550 0.00636 0.01121 Eigenvalues --- 0.01183 0.01369 0.01516 0.01610 0.01840 Eigenvalues --- 0.01854 0.01880 0.01933 0.02072 0.02119 Eigenvalues --- 0.02122 0.02155 0.02183 0.02188 0.02225 Eigenvalues --- 0.02227 0.02239 0.02252 0.02254 0.02259 Eigenvalues --- 0.02305 0.02361 0.02469 0.02493 0.02523 Eigenvalues --- 0.02627 0.03556 0.03672 0.04750 0.05346 Eigenvalues --- 0.05566 0.06446 0.06486 0.07040 0.07493 Eigenvalues --- 0.07940 0.08220 0.09264 0.12142 0.12804 Eigenvalues --- 0.15582 0.15714 0.15897 0.15982 0.15993 Eigenvalues --- 0.16002 0.16010 0.16021 0.16060 0.16127 Eigenvalues --- 0.16149 0.16857 0.19850 0.21805 0.22052 Eigenvalues --- 0.22684 0.23012 0.23349 0.23642 0.23797 Eigenvalues --- 0.23969 0.24296 0.24858 0.24915 0.25007 Eigenvalues --- 0.25225 0.25793 0.25813 0.25998 0.26830 Eigenvalues --- 0.28089 0.29342 0.33089 0.33720 0.34855 Eigenvalues --- 0.34895 0.35414 0.35510 0.35803 0.35863 Eigenvalues --- 0.35876 0.35911 0.35953 0.36086 0.36227 Eigenvalues --- 0.36340 0.36460 0.36948 0.38750 0.40796 Eigenvalues --- 0.41144 0.41416 0.42192 0.42355 0.42973 Eigenvalues --- 0.43886 0.45182 0.45230 0.46226 0.46556 Eigenvalues --- 0.46964 0.47268 0.47401 0.48258 0.49892 Eigenvalues --- 0.50319 0.52175 0.52397 0.52641 0.53740 Eigenvalues --- 0.54423 0.54660 0.55605 0.56504 0.57206 Eigenvalues --- 0.60866 0.67290 1.28792 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-6.75314914D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04953882D-03 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 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 -0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91886 -0.00000 0.00000 0.00000 0.00000 2.91886 R19 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 -0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 -0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 -0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 -0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 -0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13431 D5 -2.85222 0.00000 0.00000 -0.00000 -0.00000 -2.85222 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90183 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00001 0.00001 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07770 0.00000 0.00000 0.00005 0.00005 -3.07765 D80 0.06457 0.00000 0.00000 0.00005 0.00005 0.06462 D81 0.07530 0.00000 0.00000 0.00005 0.00005 0.07535 D82 -3.06561 0.00000 0.00000 0.00005 0.00005 -3.06556 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 -0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 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=-6.112305D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233964 5.336064 7.763112 2 9 0 -0.209399 7.358289 1.454099 3 9 0 3.029560 10.099840 4.840815 4 8 0 2.783124 5.893664 5.091162 5 1 0 1.838036 5.707575 5.036009 6 7 0 4.851964 6.240106 1.504169 7 7 0 4.808768 8.241229 2.550053 8 7 0 4.710838 7.232898 3.444445 9 7 0 1.916307 7.709221 8.767770 10 7 0 -0.156710 9.187806 15.911228 11 6 0 4.895029 7.593323 1.406767 12 6 0 4.725915 6.052017 2.801496 13 6 0 4.463368 7.507975 4.834623 14 6 0 2.973941 7.286568 5.178663 15 6 0 2.074390 8.054483 4.161651 16 6 0 1.282075 7.344791 3.260261 17 6 0 0.549358 8.050817 2.323637 18 6 0 0.525410 9.443976 2.303929 19 6 0 1.347050 10.131594 3.171367 20 6 0 2.119889 9.440134 4.055791 21 6 0 2.621982 7.813804 6.505053 22 6 0 2.249852 7.098283 7.625129 23 6 0 1.780201 5.496557 9.376802 24 6 0 1.658573 6.838350 9.749277 25 6 0 1.271825 7.320941 11.080665 26 6 0 1.069431 6.441031 12.146921 27 6 0 0.701850 6.917132 13.391367 28 6 0 0.532261 8.290730 13.584712 29 6 0 0.734567 9.179567 12.524839 30 6 0 1.101589 8.693338 11.284910 31 6 0 0.152074 8.786245 14.868942 32 1 0 4.999129 8.114551 0.469855 33 1 0 4.645929 5.110874 3.316838 34 1 0 1.267078 6.266253 3.226285 35 1 0 -0.180080 9.936466 1.642539 36 1 0 2.637969 8.887359 6.627331 37 1 0 1.614048 4.623523 9.985536 38 1 0 1.201961 5.376804 12.016284 39 1 0 0.547079 6.233944 14.213271 40 1 0 0.602719 10.240432 12.678912 41 1 0 1.259824 9.370013 10.458551 42 1 0 4.745253 8.537388 5.020328 43 1 0 5.057008 6.840051 5.455607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061379 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780625 4.443752 4.555198 0.964812 0.000000 6 N 6.844383 5.183650 5.417741 4.155315 4.673462 7 N 6.499661 5.211784 3.444940 4.008932 4.628675 8 N 5.327643 5.309042 3.604983 2.867283 3.621144 9 N 2.596559 7.624406 4.730261 4.191070 4.235417 10 N 9.324324 14.572525 11.555871 11.686223 11.591436 11 C 7.251180 5.110055 4.642768 4.574249 5.106139 12 C 5.598218 5.280071 4.839558 3.007006 3.667633 13 C 4.273581 5.769324 2.962028 2.344149 3.189728 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515063 3.609878 2.357350 2.456711 2.515620 16 C 5.021629 2.342412 3.625211 2.776890 2.478478 17 C 6.308382 1.345883 4.084861 4.159593 3.808994 18 C 7.042498 2.369018 3.624460 5.046846 4.811231 19 C 6.698347 3.614244 2.370423 4.869083 4.825962 20 C 5.531784 4.065521 1.370758 3.753575 3.869401 21 C 2.805792 5.808300 2.856881 2.389977 2.684933 22 C 1.767684 6.648093 4.167697 2.855954 2.967694 23 C 1.683940 8.378173 6.582271 4.419305 4.346304 24 C 2.555932 8.518781 6.050613 4.884166 4.850335 25 C 3.983919 9.739928 7.053201 6.339976 6.281832 26 C 4.668497 10.808016 8.402866 7.281489 7.189838 27 C 6.043542 11.980124 9.415934 8.618155 8.518565 28 C 6.746619 12.188982 9.271737 9.107837 9.025412 29 C 6.300377 11.259192 8.072057 8.381724 8.327962 30 C 4.995661 10.007292 6.871803 7.002018 6.964618 31 C 8.168894 13.495470 10.515169 10.530642 10.440653 32 H 8.279960 5.354384 5.189014 5.585651 6.052752 33 H 5.063362 5.665235 5.461222 2.689058 3.346022 34 H 4.731060 2.552091 4.517681 2.432074 1.978185 35 H 8.028246 2.585220 4.534032 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142720 7.646037 5.189884 5.071800 38 H 4.376775 10.838725 8.782627 7.122116 7.016996 39 H 6.727282 12.830935 10.437950 9.398328 9.282552 40 H 7.132943 11.617345 8.206405 9.012353 8.971442 41 H 4.948443 9.342688 5.934945 6.573759 6.568999 42 H 4.906926 6.217462 2.327463 3.293060 4.057093 43 H 3.944127 6.634431 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799754 14.336606 13 C 3.584748 2.424092 1.438577 4.690167 12.118503 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179457 2.853111 4.621745 12.013108 16 C 4.128958 3.707501 3.435529 5.555873 12.865215 17 C 4.739475 4.269672 4.386698 6.596370 13.653347 18 C 5.442745 4.455820 4.869030 6.835584 13.626792 19 C 5.496149 3.992869 4.448829 6.124678 12.862973 20 C 4.920893 3.306765 3.458129 5.023968 12.074682 21 C 5.697209 4.539466 3.750746 2.372510 9.903794 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483333 7.956755 6.840788 2.298984 7.750849 24 C 8.862135 7.982520 7.015903 1.337236 6.839944 25 C 10.280802 9.280531 8.375347 2.432201 5.372172 26 C 11.296729 10.455775 9.466783 3.707312 4.818527 27 C 12.609016 11.668509 10.729071 4.845613 3.498969 28 C 12.992475 11.834470 11.018373 5.045460 2.586909 29 C 12.126358 10.815542 10.102169 4.204045 3.501724 30 C 10.758558 9.499754 8.753997 2.822808 4.819816 31 C 14.394059 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861348 16.314734 33 H 2.145550 3.227011 2.126848 6.626832 14.082094 34 H 3.977156 4.111130 3.583501 5.762961 13.094672 35 H 6.245294 5.346589 5.871731 7.753991 14.288334 36 H 6.177095 4.664123 4.143041 2.547604 9.700064 37 H 9.221227 8.864561 7.693167 3.331043 7.686487 38 H 11.161199 10.527275 9.446361 4.062425 5.616076 39 H 13.418396 12.578627 11.588892 5.805576 3.479034 40 H 12.606886 11.148159 10.545013 4.840410 3.483190 41 H 10.143015 8.741482 8.103978 2.459256 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960936 43 H 4.001980 3.235300 2.078205 4.646491 11.916996 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244041 3.200696 1.544597 0.000000 15 C 3.969642 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706989 3.553290 2.558529 1.394249 17 C 4.464841 4.654802 4.681795 3.822807 2.388312 18 C 4.829429 5.421919 5.065573 4.349001 2.789473 19 C 4.705825 5.310036 4.400141 3.843200 2.413313 20 C 4.257868 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522047 3.585307 2.558310 3.597331 23 C 8.810224 7.226370 5.645935 4.717364 5.816127 24 C 8.980095 7.635349 5.698166 4.777196 5.733537 25 C 10.333737 9.060108 7.016693 6.142638 7.003924 26 C 11.459227 10.042817 8.131843 7.273149 8.208392 27 C 12.714977 11.361642 9.365682 8.529208 9.400271 28 C 12.954631 11.784580 9.624467 8.810891 9.551338 29 C 11.976524 10.966122 8.708479 7.909775 8.544229 30 C 10.638512 9.595866 7.369726 6.539951 7.217707 31 C 14.323018 13.191636 10.995853 10.203600 10.903066 32 H 1.077182 3.124939 4.439164 5.192285 4.710315 33 H 3.142129 1.075976 2.843078 3.315959 3.998919 34 H 4.270104 3.491403 3.787466 2.786791 2.173575 35 H 5.594876 6.364033 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906645 2.184959 2.662871 37 H 9.652970 7.958313 6.555196 5.661019 6.775030 38 H 11.450483 9.888705 8.170369 7.317114 8.344241 39 H 13.592613 12.154192 10.243023 9.413916 10.328703 40 H 12.348780 11.493777 9.159902 8.402484 8.915600 41 H 9.914946 9.036226 6.734869 5.929263 6.484219 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672921 4.970163 4.255710 2.982605 22 C 4.477660 5.648436 6.065571 5.463701 4.270988 23 C 6.409070 7.601734 8.196472 7.757488 6.631768 24 C 6.519629 7.605298 7.969099 7.362840 6.276773 25 C 7.820448 8.817042 9.060657 8.394190 7.386410 26 C 8.935028 9.967888 10.305247 9.708651 8.692782 27 C 10.156716 11.126686 11.373098 10.733008 9.773912 28 C 10.394774 11.263644 11.339580 10.606150 9.728413 29 C 9.460369 10.265130 10.226468 9.421726 8.585556 30 C 8.139174 9.001234 9.030695 8.243690 7.338583 31 C 11.752283 12.573120 12.587753 11.835168 11.010181 32 H 4.711198 4.820896 5.014515 4.970343 4.786035 33 H 4.038453 5.139223 6.064688 6.009276 5.066500 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262564 8.460769 9.133947 8.766016 7.656206 38 H 8.974816 10.075894 10.551277 10.042989 8.984580 39 H 11.033705 12.027653 12.334391 11.736920 10.766977 40 H 9.877108 10.584375 10.405796 9.537258 8.792070 41 H 7.477794 8.271752 8.187960 7.327392 6.460648 42 H 4.063708 5.011430 5.099784 4.184248 2.939016 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547542 1.468014 0.000000 26 C 6.010456 4.719319 3.011774 2.500729 1.397178 27 C 7.205016 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203005 4.253064 2.785264 29 C 6.454879 5.534888 4.956617 3.746843 2.414286 30 C 5.092368 4.154119 3.784283 2.471717 1.397916 31 C 8.775005 7.728047 6.605788 5.681092 4.213312 32 H 6.493450 7.732353 9.825941 9.944631 11.274392 33 H 4.644018 5.315294 6.714486 7.299639 8.749056 34 H 3.870530 4.583443 6.219694 6.559725 7.924878 35 H 6.000108 7.053456 9.130954 8.871199 9.900870 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931295 38 H 6.191049 4.831542 2.704730 2.735677 2.158687 39 H 8.137432 6.859310 5.045370 4.639825 3.394118 40 H 6.934153 6.174696 5.898707 4.612131 3.394926 41 H 4.461772 3.764199 4.055198 2.659209 2.141463 42 H 2.690030 3.883689 6.084165 5.897227 7.090285 43 H 2.824691 3.557195 5.283769 5.475852 6.797069 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447206 3.708840 32 H 12.433707 13.669891 13.855809 12.831344 11.510484 33 H 9.619304 10.968795 11.509257 10.800014 9.427968 34 H 8.924537 10.201570 10.579957 9.758795 8.417813 35 H 11.140977 12.162612 12.076066 10.946868 9.806292 36 H 6.237844 7.306336 7.293499 6.203944 4.908274 37 H 2.876026 4.206238 5.250976 5.289526 4.302834 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288227 9.436559 9.547713 8.533211 7.248835 43 H 7.799594 9.052604 9.415952 8.609928 7.284284 31 32 33 34 35 31 C 0.000000 32 H 15.207854 0.000000 33 H 12.928812 4.153570 0.000000 34 H 11.964324 4.994228 3.572078 0.000000 35 H 13.280476 5.614158 7.027090 4.251232 0.000000 36 H 8.608952 6.639791 5.408614 4.507400 5.821527 37 H 6.581282 10.686171 7.341753 6.964656 10.052455 38 H 4.567735 12.459285 9.360128 8.835126 11.415565 39 H 2.664615 14.568422 11.695901 11.010600 13.124814 40 H 2.667203 13.149482 11.415268 10.275585 11.068274 41 H 4.584696 10.739304 8.978310 7.870137 8.950769 42 H 10.869886 4.577122 3.827890 4.524859 6.133985 43 H 10.791520 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523247 0.000000 38 H 6.589911 2.204810 0.000000 39 H 8.304151 4.648185 2.447511 0.000000 40 H 6.526461 6.310842 4.945002 4.290606 0.000000 41 H 4.100060 4.783136 4.286676 4.943769 2.473746 42 H 2.673122 7.055217 8.455035 10.365362 8.872140 43 H 3.378780 6.106327 7.748868 9.869321 9.142178 41 42 43 41 H 0.000000 42 H 6.512738 0.000000 43 H 6.771172 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356218 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708098872 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7355976964 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3286 3173. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1643. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2488 1706. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 A.U. after 5 cycles NFock= 5 Conv=0.54D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000512 -0.000000126 -0.000000314 2 9 -0.000001750 0.000001564 0.000000675 3 9 0.000000271 -0.000000020 0.000000100 4 8 -0.000001151 0.000000079 -0.000000440 5 1 -0.000001249 0.000000355 -0.000000156 6 7 -0.000002095 -0.000000192 -0.000001014 7 7 -0.000001084 -0.000000327 -0.000000694 8 7 -0.000001168 -0.000000390 -0.000000840 9 7 0.000000602 -0.000000156 0.000000116 10 7 0.000003291 -0.000000423 0.000000908 11 6 -0.000001691 -0.000000248 -0.000000816 12 6 -0.000001797 -0.000000336 -0.000000983 13 6 -0.000000649 -0.000000511 -0.000000721 14 6 -0.000000651 -0.000000061 -0.000000327 15 6 -0.000000664 0.000000352 0.000000095 16 6 -0.000001158 0.000000801 0.000000270 17 6 -0.000001204 0.000001236 0.000000582 18 6 -0.000000764 0.000001193 0.000000745 19 6 -0.000000286 0.000000853 0.000000543 20 6 -0.000000199 0.000000352 0.000000289 21 6 -0.000000045 -0.000000064 -0.000000096 22 6 0.000000012 -0.000000185 -0.000000079 23 6 0.000000006 -0.000000220 -0.000000186 24 6 0.000000647 -0.000000198 0.000000029 25 6 0.000001153 -0.000000254 0.000000218 26 6 0.000001182 -0.000000339 0.000000190 27 6 0.000001713 -0.000000396 0.000000339 28 6 0.000002265 -0.000000338 0.000000604 29 6 0.000002283 -0.000000261 0.000000649 30 6 0.000001717 -0.000000220 0.000000462 31 6 0.000002840 -0.000000367 0.000000796 32 1 -0.000001770 -0.000000117 -0.000000784 33 1 -0.000001955 -0.000000385 -0.000001100 34 1 -0.000001581 0.000000817 0.000000087 35 1 -0.000000757 0.000001543 0.000001043 36 1 0.000000365 -0.000000130 0.000000034 37 1 -0.000000112 -0.000000218 -0.000000251 38 1 0.000000757 -0.000000354 -0.000000008 39 1 0.000001733 -0.000000432 0.000000303 40 1 0.000002688 -0.000000233 0.000000838 41 1 0.000001715 -0.000000168 0.000000524 42 1 -0.000000242 -0.000000652 -0.000000656 43 1 -0.000000706 -0.000000826 -0.000000974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003291 RMS 0.000000947 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 56 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 56 DE= 9.09D-12 DEPred=-6.11D-12 R=-1.49D+00 Trust test=-1.49D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00103 0.00373 0.00549 0.00636 0.01125 Eigenvalues --- 0.01185 0.01374 0.01514 0.01610 0.01840 Eigenvalues --- 0.01847 0.01879 0.01944 0.02072 0.02119 Eigenvalues --- 0.02122 0.02153 0.02183 0.02188 0.02225 Eigenvalues --- 0.02227 0.02238 0.02253 0.02254 0.02260 Eigenvalues --- 0.02305 0.02362 0.02469 0.02492 0.02523 Eigenvalues --- 0.02627 0.03556 0.03674 0.04746 0.05346 Eigenvalues --- 0.05566 0.06449 0.06486 0.07043 0.07495 Eigenvalues --- 0.07937 0.08219 0.09266 0.12136 0.12803 Eigenvalues --- 0.15577 0.15710 0.15899 0.15982 0.15993 Eigenvalues --- 0.16002 0.16010 0.16021 0.16061 0.16128 Eigenvalues --- 0.16148 0.16857 0.19858 0.21822 0.22052 Eigenvalues --- 0.22689 0.23013 0.23356 0.23643 0.23794 Eigenvalues --- 0.23968 0.24293 0.24855 0.24916 0.25008 Eigenvalues --- 0.25229 0.25785 0.25813 0.26002 0.26831 Eigenvalues --- 0.28093 0.29359 0.33088 0.33714 0.34859 Eigenvalues --- 0.34895 0.35416 0.35510 0.35804 0.35864 Eigenvalues --- 0.35876 0.35912 0.35953 0.36086 0.36228 Eigenvalues --- 0.36342 0.36460 0.36958 0.38755 0.40795 Eigenvalues --- 0.41161 0.41448 0.42193 0.42354 0.42974 Eigenvalues --- 0.43892 0.45181 0.45240 0.46227 0.46562 Eigenvalues --- 0.46967 0.47268 0.47402 0.48263 0.49900 Eigenvalues --- 0.50315 0.52177 0.52389 0.52642 0.53740 Eigenvalues --- 0.54421 0.54661 0.55616 0.56522 0.57210 Eigenvalues --- 0.60882 0.67321 1.28792 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-7.02934218D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02592502D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003477 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 -0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 -0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 -0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 -0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 -0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 -0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 -0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 -0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 -0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 -0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85222 -0.00000 0.00000 0.00000 0.00000 -2.85222 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09301 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90183 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 -0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00001 -0.00001 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07765 -0.00000 0.00000 -0.00005 -0.00005 -3.07771 D80 0.06462 -0.00000 0.00000 -0.00005 -0.00005 0.06456 D81 0.07535 -0.00000 0.00000 -0.00006 -0.00006 0.07530 D82 -3.06556 -0.00000 0.00000 -0.00006 -0.00006 -3.06561 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00001 -0.00001 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 -0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-7.127669D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233984 5.336063 7.763116 2 9 0 -0.209406 7.358263 1.454111 3 9 0 3.029546 10.099841 4.840811 4 8 0 2.783140 5.893664 5.091164 5 1 0 1.838054 5.707567 5.036014 6 7 0 4.851969 6.240119 1.504165 7 7 0 4.808759 8.241243 2.550048 8 7 0 4.710841 7.232912 3.444441 9 7 0 1.916312 7.709220 8.767770 10 7 0 -0.156719 9.187812 15.911221 11 6 0 4.895021 7.593337 1.406762 12 6 0 4.725926 6.052030 2.801493 13 6 0 4.463373 7.507987 4.834619 14 6 0 2.973948 7.286569 5.178664 15 6 0 2.074388 8.054476 4.161654 16 6 0 1.282075 7.344777 3.260267 17 6 0 0.549349 8.050797 2.323646 18 6 0 0.525390 9.443956 2.303937 19 6 0 1.347029 10.131581 3.171370 20 6 0 2.119876 9.440127 4.055792 21 6 0 2.621988 7.813804 6.505054 22 6 0 2.249862 7.098282 7.625131 23 6 0 1.780215 5.496556 9.376804 24 6 0 1.658580 6.838348 9.749277 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069371 6.441027 12.146905 27 6 0 0.701787 6.917129 13.391350 28 6 0 0.532257 8.290733 13.584709 29 6 0 0.734625 9.179574 12.524850 30 6 0 1.101649 8.693343 11.284923 31 6 0 0.152067 8.786249 14.868937 32 1 0 4.999113 8.114566 0.469849 33 1 0 4.645950 5.110887 3.316836 34 1 0 1.267085 6.266239 3.226292 35 1 0 -0.180107 9.936440 1.642550 36 1 0 2.637969 8.887359 6.627330 37 1 0 1.614070 4.623521 9.985539 38 1 0 1.201850 5.376795 12.016257 39 1 0 0.546967 6.233938 14.213242 40 1 0 0.602823 10.240442 12.678934 41 1 0 1.259931 9.370021 10.458576 42 1 0 4.745250 8.537402 5.020323 43 1 0 5.057019 6.840068 5.455602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061373 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443750 4.555198 0.964812 0.000000 6 N 6.844387 5.183654 5.417738 4.155315 4.673462 7 N 6.499662 5.211786 3.444936 4.008931 4.628674 8 N 5.327646 5.309045 3.604981 2.867283 3.621144 9 N 2.596559 7.624399 4.730261 4.191070 4.235416 10 N 9.324326 14.572510 11.555867 11.686224 11.591435 11 C 7.251182 5.110057 4.642764 4.574248 5.106138 12 C 5.598222 5.280074 4.839556 3.007007 3.667634 13 C 4.273584 5.769325 2.962027 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408633 1.950346 15 C 4.515060 3.609878 2.357350 2.456711 2.515619 16 C 5.021624 2.342412 3.625211 2.776889 2.478476 17 C 6.308376 1.345883 4.084860 4.159592 3.808993 18 C 7.042493 2.369018 3.624460 5.046845 4.811230 19 C 6.698344 3.614244 2.370423 4.869083 4.825961 20 C 5.531782 4.065520 1.370758 3.753574 3.869401 21 C 2.805791 5.808298 2.856881 2.389977 2.684933 22 C 1.767684 6.648088 4.167697 2.855955 2.967693 23 C 1.683940 8.378163 6.582271 4.419306 4.346301 24 C 2.555932 8.518771 6.050613 4.884167 4.850333 25 C 3.983919 9.739916 7.053200 6.339976 6.281830 26 C 4.668498 10.807980 8.402869 7.281489 7.189827 27 C 6.043543 11.980090 9.415935 8.618155 8.518556 28 C 6.746621 12.188969 9.271735 9.107838 9.025411 29 C 6.300378 11.259202 8.072051 8.381725 8.327969 30 C 4.995661 10.007306 6.871798 7.002019 6.964626 31 C 8.168895 13.495457 10.515166 10.530643 10.440652 32 H 8.279961 5.354385 5.189010 5.585651 6.052751 33 H 5.063368 5.665239 5.461221 2.689060 3.346025 34 H 4.731056 2.552091 4.517681 2.432074 1.978184 35 H 8.028239 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194332 3.367951 3.644617 37 H 2.414782 9.142709 7.646037 5.189883 5.071797 38 H 4.376776 10.838671 8.782634 7.122117 7.016977 39 H 6.727283 12.830886 10.437953 9.398328 9.282537 40 H 7.132944 11.617372 8.206395 9.012354 8.971454 41 H 4.948444 9.342725 5.934935 6.573761 6.569016 42 H 4.906928 6.217464 2.327462 3.293060 4.057093 43 H 3.944132 6.634432 3.887767 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970966 6.878181 6.031094 0.000000 10 N 15.535093 14.285409 13.525361 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799756 14.336608 13 C 3.584748 2.424092 1.438577 4.690169 12.118505 14 C 4.257225 3.344780 2.455037 3.765490 11.340352 15 C 4.250775 3.179455 2.853111 4.621742 12.013103 16 C 4.128960 3.707501 3.435531 5.555868 12.865207 17 C 4.739477 4.269673 4.386700 6.596363 13.653335 18 C 5.442746 4.455821 4.869031 6.835577 13.626778 19 C 5.496149 3.992868 4.448829 6.124673 12.862961 20 C 4.920892 3.306762 3.458128 5.023965 12.074675 21 C 5.697209 4.539465 3.750746 2.372510 9.903792 22 C 6.706238 5.797480 4.853114 1.337956 8.877898 23 C 8.483337 7.956757 6.840792 2.298984 7.750851 24 C 8.862138 7.982521 7.015906 1.337236 6.839945 25 C 10.280804 9.280531 8.375350 2.432201 5.372172 26 C 11.296739 10.455786 9.466798 3.707313 4.818527 27 C 12.609025 11.668519 10.729084 4.845614 3.498969 28 C 12.992477 11.834469 11.018375 5.045460 2.586909 29 C 12.126352 10.815531 10.102160 4.204043 3.501724 30 C 10.758552 9.499742 8.753987 2.822806 4.819816 31 C 14.394060 13.180927 12.398161 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314731 33 H 2.145550 3.227011 2.126848 6.626835 14.082099 34 H 3.977159 4.111131 3.583503 5.762957 13.094665 35 H 6.245296 5.346590 5.871733 7.753983 14.288316 36 H 6.177094 4.664121 4.143040 2.547604 9.700061 37 H 9.221230 8.864563 7.693171 3.331043 7.686492 38 H 11.161217 10.527296 9.446387 4.062429 5.616075 39 H 13.418410 12.578642 11.588912 5.805577 3.479034 40 H 12.606875 11.148140 10.544995 4.840407 3.483190 41 H 10.143002 8.741461 8.103956 2.459252 5.636616 42 H 4.201460 2.488776 2.046042 4.767823 11.960936 43 H 4.001979 3.235301 2.078205 4.646495 11.917002 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706991 3.553291 2.558529 1.394249 17 C 4.464842 4.654804 4.681796 3.822807 2.388312 18 C 4.829429 5.421921 5.065574 4.349001 2.789473 19 C 4.705823 5.310037 4.400141 3.843200 2.413313 20 C 4.257866 4.454656 3.135557 2.574508 1.390433 21 C 5.586400 4.609422 2.504910 1.470089 2.418535 22 C 6.775696 5.522049 3.585309 2.558310 3.597328 23 C 8.810226 7.226374 5.645939 4.717364 5.816123 24 C 8.980096 7.635353 5.698170 4.777196 5.733533 25 C 10.333737 9.060111 7.016696 6.142638 7.003920 26 C 11.459236 10.042830 8.131861 7.273152 8.208381 27 C 12.714984 11.361654 9.365697 8.529210 9.400260 28 C 12.954631 11.784583 9.624470 8.810890 9.551333 29 C 11.976516 10.966116 8.708468 7.909772 8.544230 30 C 10.638503 9.595859 7.369713 6.539948 7.217710 31 C 14.323017 13.191639 10.995855 10.203599 10.903060 32 H 1.077182 3.124939 4.439164 5.192284 4.710313 33 H 3.142129 1.075976 2.843078 3.315960 3.998921 34 H 4.270105 3.491406 3.787467 2.786792 2.173575 35 H 5.594877 6.364035 6.135845 5.428994 3.869163 36 H 5.832933 5.199586 2.906644 2.184959 2.662870 37 H 9.652971 7.958317 6.555199 5.661019 6.775026 38 H 11.450500 9.888728 8.170399 7.317120 8.344225 39 H 13.592626 12.154210 10.243046 9.413919 10.328689 40 H 12.348765 11.493765 9.159882 8.402479 8.915606 41 H 9.914929 9.036211 6.734842 5.929258 6.484229 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541750 4.672919 4.970161 4.255709 2.982604 22 C 4.477656 5.648431 6.065566 5.463698 4.270985 23 C 6.409063 7.601725 8.196463 7.757482 6.631764 24 C 6.519623 7.605290 7.969091 7.362833 6.276769 25 C 7.820440 8.817032 9.060646 8.394182 7.386405 26 C 8.935006 9.967859 10.305218 9.708631 8.692772 27 C 10.156695 11.126658 11.373069 10.732988 9.773902 28 C 10.394766 11.263632 11.339567 10.606140 9.728407 29 C 9.460374 10.265137 10.226473 9.421727 8.585556 30 C 8.139182 9.001244 9.030704 8.243694 7.338584 31 C 11.752275 12.573108 12.587739 11.835156 11.010174 32 H 4.711198 4.820896 5.014514 4.970341 4.786032 33 H 4.038456 5.139226 6.064690 6.009278 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893363 2.680818 37 H 7.262557 8.460760 9.133938 8.766010 7.656203 38 H 8.974784 10.075851 10.551235 10.042963 8.984567 39 H 11.033676 12.027614 12.334352 11.736893 10.766963 40 H 9.877123 10.584395 10.405814 9.537268 8.792073 41 H 7.477817 8.271782 8.187988 7.327410 6.460655 42 H 4.063710 5.011431 5.099785 4.184249 2.939017 43 H 4.395956 5.620864 6.103187 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719320 3.011774 2.500730 1.397178 27 C 7.205018 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253065 2.785265 29 C 6.454875 5.534887 4.956619 3.746843 2.414286 30 C 5.092364 4.154118 3.784285 2.471717 1.397916 31 C 8.775004 7.728046 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825942 9.944631 11.274392 33 H 4.644020 5.315297 6.714492 7.299645 8.749062 34 H 3.870529 4.583441 6.219688 6.559719 7.924871 35 H 6.000105 7.053451 9.130943 8.871188 9.900857 36 H 1.080614 2.084953 4.448921 3.860596 4.914488 37 H 4.827792 3.478534 1.077196 2.227838 2.931298 38 H 6.191055 4.831546 2.704729 2.735679 2.158688 39 H 8.137436 6.859312 5.045370 4.639825 3.394118 40 H 6.934148 6.174694 5.898709 4.612131 3.394926 41 H 4.461765 3.764196 4.055201 2.659209 2.141463 42 H 2.690030 3.883690 6.084169 5.897230 7.090288 43 H 2.824692 3.557198 5.283776 5.475859 6.797076 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422923 1.397959 0.000000 30 C 2.411842 2.784216 2.403189 1.381502 0.000000 31 C 3.708230 2.445212 1.428048 2.447207 3.708840 32 H 12.433714 13.669896 13.855807 12.831335 11.510475 33 H 9.619320 10.968809 11.509262 10.800010 9.427963 34 H 8.924516 10.201550 10.579950 9.758802 8.417823 35 H 11.140942 12.162577 12.076050 10.946874 9.806302 36 H 6.237848 7.306338 7.293497 6.203938 4.908268 37 H 2.876027 4.206240 5.250980 5.289532 4.302840 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288247 9.436576 9.547715 8.533195 7.248818 43 H 7.799622 9.052628 9.415958 8.609915 7.284268 31 32 33 34 35 31 C 0.000000 32 H 15.207851 0.000000 33 H 12.928817 4.153570 0.000000 34 H 11.964317 4.994229 3.572082 0.000000 35 H 13.280459 5.614158 7.027092 4.251232 0.000000 36 H 8.608949 6.639788 5.408614 4.507400 5.821525 37 H 6.581287 10.686171 7.341759 6.964649 10.052445 38 H 4.567735 12.459299 9.360153 8.835092 11.415515 39 H 2.664615 14.568432 11.695922 11.010572 13.124765 40 H 2.667203 13.149467 11.415258 10.275601 11.068296 41 H 4.584696 10.739288 8.978296 7.870161 8.950802 42 H 10.869887 4.577123 3.827890 4.524860 6.133988 43 H 10.791526 5.146400 2.780893 4.434264 7.180138 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589919 2.204805 0.000000 39 H 8.304155 4.648186 2.447511 0.000000 40 H 6.526451 6.310849 4.945001 4.290606 0.000000 41 H 4.100048 4.783141 4.286676 4.943769 2.473745 42 H 2.673121 7.055220 8.455070 10.365389 8.872112 43 H 3.378780 6.106333 7.748915 9.869357 9.142151 41 42 43 41 H 0.000000 42 H 6.512703 0.000000 43 H 6.771136 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356215 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709881471 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357759558 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= 0.000051 -0.000029 0.000016 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1790. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2857 2711. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1790. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2852 1718. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000567 -0.000000175 -0.000000374 2 9 -0.000001723 0.000001607 0.000000715 3 9 0.000000245 -0.000000007 0.000000073 4 8 -0.000001146 -0.000000009 -0.000000403 5 1 -0.000001208 0.000000387 -0.000000152 6 7 -0.000002164 -0.000000236 -0.000000960 7 7 -0.000001137 -0.000000326 -0.000000731 8 7 -0.000001166 -0.000000442 -0.000000780 9 7 0.000000599 -0.000000185 0.000000080 10 7 0.000003286 -0.000000407 0.000000942 11 6 -0.000001602 -0.000000179 -0.000000819 12 6 -0.000001772 -0.000000351 -0.000001045 13 6 -0.000000644 -0.000000531 -0.000000720 14 6 -0.000000611 -0.000000062 -0.000000243 15 6 -0.000000693 0.000000507 0.000000054 16 6 -0.000001230 0.000000803 0.000000206 17 6 -0.000001255 0.000001145 0.000000509 18 6 -0.000000726 0.000001231 0.000000756 19 6 -0.000000177 0.000000719 0.000000662 20 6 -0.000000253 0.000000450 0.000000227 21 6 -0.000000043 -0.000000146 -0.000000084 22 6 0.000000098 -0.000000049 -0.000000126 23 6 0.000000026 -0.000000180 -0.000000122 24 6 0.000000546 -0.000000225 0.000000041 25 6 0.000001188 -0.000000274 0.000000259 26 6 0.000001186 -0.000000322 0.000000170 27 6 0.000001750 -0.000000353 0.000000357 28 6 0.000002265 -0.000000327 0.000000595 29 6 0.000002242 -0.000000281 0.000000647 30 6 0.000001708 -0.000000213 0.000000496 31 6 0.000002851 -0.000000407 0.000000730 32 1 -0.000001769 -0.000000115 -0.000000787 33 1 -0.000001966 -0.000000377 -0.000001086 34 1 -0.000001577 0.000000824 0.000000096 35 1 -0.000000781 0.000001546 0.000001018 36 1 0.000000376 -0.000000132 0.000000027 37 1 -0.000000108 -0.000000234 -0.000000225 38 1 0.000000787 -0.000000366 -0.000000015 39 1 0.000001745 -0.000000429 0.000000305 40 1 0.000002676 -0.000000250 0.000000833 41 1 0.000001690 -0.000000171 0.000000509 42 1 -0.000000241 -0.000000651 -0.000000649 43 1 -0.000000706 -0.000000810 -0.000000987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003286 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000023 Search for a local minimum. Step number 57 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 57 DE= 1.91D-11 DEPred=-7.13D-12 R=-2.68D+00 Trust test=-2.68D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00105 0.00383 0.00549 0.00637 0.01119 Eigenvalues --- 0.01183 0.01369 0.01515 0.01610 0.01840 Eigenvalues --- 0.01855 0.01880 0.01932 0.02072 0.02119 Eigenvalues --- 0.02122 0.02155 0.02183 0.02188 0.02225 Eigenvalues --- 0.02227 0.02239 0.02251 0.02254 0.02260 Eigenvalues --- 0.02305 0.02362 0.02469 0.02492 0.02523 Eigenvalues --- 0.02628 0.03556 0.03672 0.04751 0.05347 Eigenvalues --- 0.05566 0.06446 0.06487 0.07041 0.07492 Eigenvalues --- 0.07940 0.08220 0.09265 0.12142 0.12804 Eigenvalues --- 0.15577 0.15704 0.15896 0.15982 0.15993 Eigenvalues --- 0.16002 0.16010 0.16021 0.16059 0.16128 Eigenvalues --- 0.16149 0.16848 0.19847 0.21802 0.22052 Eigenvalues --- 0.22681 0.23013 0.23349 0.23641 0.23792 Eigenvalues --- 0.23969 0.24297 0.24857 0.24917 0.25008 Eigenvalues --- 0.25228 0.25793 0.25814 0.26005 0.26844 Eigenvalues --- 0.28101 0.29352 0.33090 0.33726 0.34854 Eigenvalues --- 0.34895 0.35413 0.35511 0.35803 0.35863 Eigenvalues --- 0.35876 0.35911 0.35953 0.36086 0.36229 Eigenvalues --- 0.36342 0.36462 0.36955 0.38739 0.40798 Eigenvalues --- 0.41152 0.41418 0.42201 0.42355 0.42973 Eigenvalues --- 0.43891 0.45182 0.45230 0.46228 0.46559 Eigenvalues --- 0.46966 0.47268 0.47406 0.48274 0.49914 Eigenvalues --- 0.50319 0.52172 0.52401 0.52643 0.53734 Eigenvalues --- 0.54420 0.54661 0.55605 0.56536 0.57211 Eigenvalues --- 0.60873 0.67294 1.28789 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.03007997D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.05345451D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003799 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 -0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91886 -0.00000 0.00000 0.00000 0.00000 2.91886 R19 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 -0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 -0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 -0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 -0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 -0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 -0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13431 D5 -2.85222 0.00000 0.00000 -0.00000 -0.00000 -2.85222 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 0.00000 0.00000 3.02519 D19 -0.11895 0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09301 D46 -3.03093 0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90183 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00001 0.00001 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07771 0.00000 0.00000 0.00006 0.00006 -3.07765 D80 0.06456 0.00000 0.00000 0.00006 0.00006 0.06462 D81 0.07530 0.00000 0.00000 0.00006 0.00006 0.07536 D82 -3.06561 0.00000 0.00000 0.00006 0.00006 -3.06555 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00001 0.00001 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 -0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-9.145514D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233963 5.336064 7.763112 2 9 0 -0.209399 7.358292 1.454098 3 9 0 3.029562 10.099840 4.840815 4 8 0 2.783122 5.893664 5.091162 5 1 0 1.838035 5.707575 5.036009 6 7 0 4.851963 6.240104 1.504169 7 7 0 4.808769 8.241228 2.550053 8 7 0 4.710838 7.232897 3.444445 9 7 0 1.916307 7.709221 8.767770 10 7 0 -0.156709 9.187806 15.911228 11 6 0 4.895030 7.593322 1.406767 12 6 0 4.725914 6.052015 2.801496 13 6 0 4.463368 7.507973 4.834623 14 6 0 2.973941 7.286568 5.178663 15 6 0 2.074391 8.054483 4.161651 16 6 0 1.282075 7.344792 3.260260 17 6 0 0.549358 8.050819 2.323637 18 6 0 0.525412 9.443978 2.303929 19 6 0 1.347052 10.131595 3.171367 20 6 0 2.119890 9.440134 4.055791 21 6 0 2.621982 7.813803 6.505053 22 6 0 2.249852 7.098283 7.625129 23 6 0 1.780199 5.496557 9.376802 24 6 0 1.658573 6.838350 9.749277 25 6 0 1.271825 7.320941 11.080665 26 6 0 1.069437 6.441032 12.146922 27 6 0 0.701856 6.917132 13.391369 28 6 0 0.532261 8.290730 13.584712 29 6 0 0.734561 9.179567 12.524837 30 6 0 1.101583 8.693338 11.284909 31 6 0 0.152074 8.786244 14.868942 32 1 0 4.999130 8.114550 0.469855 33 1 0 4.645928 5.110872 3.316838 34 1 0 1.267077 6.266255 3.226284 35 1 0 -0.180078 9.936468 1.642539 36 1 0 2.637970 8.887358 6.627331 37 1 0 1.614046 4.623523 9.985536 38 1 0 1.201971 5.376805 12.016286 39 1 0 0.547089 6.233945 14.213274 40 1 0 0.602709 10.240431 12.678910 41 1 0 1.259814 9.370012 10.458549 42 1 0 4.745253 8.537387 5.020328 43 1 0 5.057008 6.840050 5.455607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061379 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932398 4.220820 0.000000 5 H 2.780625 4.443752 4.555198 0.964812 0.000000 6 N 6.844383 5.183651 5.417741 4.155315 4.673462 7 N 6.499661 5.211785 3.444940 4.008932 4.628675 8 N 5.327643 5.309042 3.604983 2.867283 3.621144 9 N 2.596559 7.624406 4.730261 4.191070 4.235417 10 N 9.324324 14.572525 11.555871 11.686223 11.591437 11 C 7.251180 5.110055 4.642768 4.574249 5.106139 12 C 5.598218 5.280071 4.839558 3.007006 3.667633 13 C 4.273580 5.769324 2.962028 2.344149 3.189728 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515063 3.609878 2.357350 2.456712 2.515620 16 C 5.021629 2.342412 3.625211 2.776890 2.478478 17 C 6.308382 1.345883 4.084861 4.159593 3.808994 18 C 7.042498 2.369018 3.624460 5.046846 4.811231 19 C 6.698348 3.614244 2.370423 4.869083 4.825962 20 C 5.531784 4.065521 1.370758 3.753575 3.869401 21 C 2.805792 5.808300 2.856882 2.389977 2.684933 22 C 1.767684 6.648093 4.167697 2.855954 2.967694 23 C 1.683940 8.378173 6.582271 4.419305 4.346304 24 C 2.555932 8.518781 6.050613 4.884166 4.850335 25 C 3.983919 9.739928 7.053201 6.339976 6.281832 26 C 4.668497 10.808018 8.402866 7.281489 7.189839 27 C 6.043542 11.980126 9.415934 8.618155 8.518566 28 C 6.746619 12.188982 9.271738 9.107837 9.025412 29 C 6.300377 11.259190 8.072058 8.381724 8.327961 30 C 4.995661 10.007290 6.871804 7.002018 6.964617 31 C 8.168894 13.495471 10.515169 10.530642 10.440653 32 H 8.279960 5.354385 5.189014 5.585652 6.052752 33 H 5.063362 5.665235 5.461222 2.689058 3.346022 34 H 4.731060 2.552091 4.517681 2.432074 1.978185 35 H 8.028246 2.585220 4.534032 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142720 7.646037 5.189884 5.071800 38 H 4.376775 10.838730 8.782627 7.122116 7.016998 39 H 6.727282 12.830939 10.437950 9.398328 9.282554 40 H 7.132943 11.617342 8.206406 9.012353 8.971441 41 H 4.948443 9.342683 5.934946 6.573759 6.568997 42 H 4.906925 6.217462 2.327463 3.293060 4.057093 43 H 3.944127 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441562 12 C 1.316937 2.205162 1.344653 6.799754 14.336606 13 C 3.584748 2.424092 1.438577 4.690167 12.118503 14 C 4.257225 3.344782 2.455037 3.765490 11.340353 15 C 4.250775 3.179457 2.853111 4.621745 12.013109 16 C 4.128958 3.707501 3.435529 5.555873 12.865216 17 C 4.739475 4.269672 4.386698 6.596370 13.653348 18 C 5.442745 4.455820 4.869030 6.835584 13.626793 19 C 5.496149 3.992869 4.448829 6.124678 12.862974 20 C 4.920893 3.306765 3.458129 5.023968 12.074682 21 C 5.697209 4.539466 3.750746 2.372510 9.903794 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483333 7.956755 6.840788 2.298984 7.750849 24 C 8.862135 7.982520 7.015903 1.337236 6.839944 25 C 10.280801 9.280531 8.375347 2.432201 5.372172 26 C 11.296728 10.455774 9.466782 3.707312 4.818527 27 C 12.609016 11.668509 10.729070 4.845613 3.498969 28 C 12.992475 11.834470 11.018373 5.045460 2.586909 29 C 12.126358 10.815543 10.102170 4.204045 3.501724 30 C 10.758558 9.499755 8.753998 2.822809 4.819816 31 C 14.394059 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861348 16.314734 33 H 2.145550 3.227011 2.126848 6.626832 14.082093 34 H 3.977156 4.111130 3.583501 5.762961 13.094672 35 H 6.245294 5.346590 5.871731 7.753991 14.288335 36 H 6.177095 4.664124 4.143041 2.547604 9.700064 37 H 9.221227 8.864561 7.693167 3.331043 7.686487 38 H 11.161198 10.527273 9.446359 4.062425 5.616076 39 H 13.418395 12.578625 11.588891 5.805576 3.479034 40 H 12.606887 11.148161 10.545014 4.840411 3.483190 41 H 10.143016 8.741484 8.103980 2.459257 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960936 43 H 4.001980 3.235300 2.078205 4.646491 11.916996 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244041 3.200696 1.544597 0.000000 15 C 3.969642 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706989 3.553291 2.558529 1.394249 17 C 4.464842 4.654802 4.681795 3.822807 2.388312 18 C 4.829429 5.421919 5.065573 4.349001 2.789473 19 C 4.705825 5.310036 4.400141 3.843200 2.413313 20 C 4.257869 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522047 3.585307 2.558310 3.597331 23 C 8.810224 7.226370 5.645935 4.717364 5.816127 24 C 8.980095 7.635349 5.698166 4.777196 5.733537 25 C 10.333737 9.060108 7.016693 6.142638 7.003924 26 C 11.459226 10.042816 8.131842 7.273149 8.208393 27 C 12.714976 11.361641 9.365680 8.529208 9.400272 28 C 12.954631 11.784580 9.624467 8.810891 9.551338 29 C 11.976525 10.966122 8.708480 7.909775 8.544228 30 C 10.638513 9.595866 7.369727 6.539951 7.217707 31 C 14.323018 13.191636 10.995853 10.203600 10.903066 32 H 1.077182 3.124939 4.439164 5.192285 4.710315 33 H 3.142129 1.075976 2.843078 3.315959 3.998919 34 H 4.270104 3.491403 3.787466 2.786791 2.173575 35 H 5.594877 6.364033 6.135844 5.428995 3.869163 36 H 5.832936 5.199586 2.906645 2.184959 2.662871 37 H 9.652970 7.958313 6.555196 5.661019 6.775031 38 H 11.450481 9.888703 8.170366 7.317114 8.344242 39 H 13.592612 12.154190 10.243021 9.413916 10.328704 40 H 12.348782 11.493779 9.159904 8.402484 8.915599 41 H 9.914947 9.036228 6.734871 5.929263 6.484217 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672921 4.970163 4.255710 2.982605 22 C 4.477660 5.648436 6.065571 5.463701 4.270988 23 C 6.409070 7.601734 8.196472 7.757488 6.631768 24 C 6.519629 7.605299 7.969100 7.362840 6.276773 25 C 7.820448 8.817042 9.060657 8.394191 7.386410 26 C 8.935029 9.967890 10.305249 9.708652 8.692783 27 C 10.156717 11.126688 11.373100 10.733010 9.773913 28 C 10.394774 11.263644 11.339581 10.606151 9.728414 29 C 9.460368 10.265129 10.226466 9.421726 8.585556 30 C 8.139173 9.001232 9.030694 8.243689 7.338583 31 C 11.752284 12.573121 12.587753 11.835168 11.010182 32 H 4.711198 4.820896 5.014515 4.970343 4.786035 33 H 4.038453 5.139223 6.064688 6.009276 5.066500 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262564 8.460769 9.133947 8.766016 7.656206 38 H 8.974819 10.075897 10.551280 10.042992 8.984582 39 H 11.033707 12.027656 12.334394 11.736922 10.766978 40 H 9.877106 10.584372 10.405793 9.537257 8.792070 41 H 7.477792 8.271748 8.187957 7.327390 6.460647 42 H 4.063708 5.011430 5.099784 4.184248 2.939016 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547542 1.468014 0.000000 26 C 6.010456 4.719319 3.011774 2.500729 1.397178 27 C 7.205015 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203005 4.253064 2.785264 29 C 6.454879 5.534888 4.956616 3.746843 2.414286 30 C 5.092368 4.154119 3.784283 2.471717 1.397916 31 C 8.775005 7.728047 6.605788 5.681092 4.213312 32 H 6.493450 7.732353 9.825941 9.944631 11.274392 33 H 4.644018 5.315294 6.714485 7.299639 8.749056 34 H 3.870530 4.583443 6.219694 6.559725 7.924878 35 H 6.000108 7.053456 9.130954 8.871199 9.900870 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931295 38 H 6.191049 4.831542 2.704730 2.735677 2.158687 39 H 8.137432 6.859310 5.045370 4.639825 3.394118 40 H 6.934154 6.174696 5.898706 4.612131 3.394926 41 H 4.461773 3.764199 4.055198 2.659209 2.141463 42 H 2.690030 3.883689 6.084165 5.897227 7.090285 43 H 2.824691 3.557195 5.283769 5.475852 6.797069 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447206 3.708840 32 H 12.433706 13.669890 13.855809 12.831345 11.510485 33 H 9.619303 10.968794 11.509256 10.800014 9.427968 34 H 8.924538 10.201572 10.579957 9.758794 8.417812 35 H 11.140979 12.162615 12.076066 10.946866 9.806290 36 H 6.237844 7.306336 7.293499 6.203945 4.908275 37 H 2.876026 4.206237 5.250975 5.289526 4.302834 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288225 9.436558 9.547713 8.533212 7.248836 43 H 7.799591 9.052602 9.415952 8.609930 7.284285 31 32 33 34 35 31 C 0.000000 32 H 15.207854 0.000000 33 H 12.928812 4.153570 0.000000 34 H 11.964324 4.994229 3.572078 0.000000 35 H 13.280477 5.614159 7.027090 4.251232 0.000000 36 H 8.608952 6.639791 5.408614 4.507400 5.821527 37 H 6.581282 10.686171 7.341753 6.964656 10.052455 38 H 4.567735 12.459283 9.360126 8.835128 11.415569 39 H 2.664615 14.568422 11.695900 11.010603 13.124817 40 H 2.667203 13.149483 11.415269 10.275583 11.068271 41 H 4.584696 10.739305 8.978311 7.870135 8.950765 42 H 10.869886 4.577122 3.827890 4.524859 6.133986 43 H 10.791520 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523247 0.000000 38 H 6.589910 2.204810 0.000000 39 H 8.304151 4.648185 2.447511 0.000000 40 H 6.526461 6.310842 4.945002 4.290606 0.000000 41 H 4.100061 4.783135 4.286676 4.943769 2.473746 42 H 2.673122 7.055217 8.455032 10.365360 8.872142 43 H 3.378780 6.106327 7.748864 9.869318 9.142180 41 42 43 41 H 0.000000 42 H 6.512742 0.000000 43 H 6.771175 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356218 0.0584773 0.0557155 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7707981040 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7355859135 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= -0.000056 0.000032 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3056. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2051 648. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1101. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1692 219. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000509 -0.000000123 -0.000000313 2 9 -0.000001753 0.000001561 0.000000674 3 9 0.000000278 -0.000000016 0.000000107 4 8 -0.000001151 0.000000091 -0.000000444 5 1 -0.000001253 0.000000351 -0.000000154 6 7 -0.000002096 -0.000000189 -0.000001017 7 7 -0.000001084 -0.000000327 -0.000000689 8 7 -0.000001165 -0.000000382 -0.000000841 9 7 0.000000601 -0.000000154 0.000000121 10 7 0.000003290 -0.000000424 0.000000905 11 6 -0.000001692 -0.000000258 -0.000000813 12 6 -0.000001797 -0.000000335 -0.000000985 13 6 -0.000000646 -0.000000508 -0.000000726 14 6 -0.000000656 -0.000000064 -0.000000337 15 6 -0.000000665 0.000000339 0.000000093 16 6 -0.000001150 0.000000800 0.000000279 17 6 -0.000001197 0.000001247 0.000000588 18 6 -0.000000769 0.000001187 0.000000743 19 6 -0.000000297 0.000000869 0.000000528 20 6 -0.000000201 0.000000334 0.000000294 21 6 -0.000000046 -0.000000056 -0.000000088 22 6 0.000000007 -0.000000194 -0.000000078 23 6 0.000000006 -0.000000225 -0.000000187 24 6 0.000000658 -0.000000194 0.000000020 25 6 0.000001149 -0.000000254 0.000000216 26 6 0.000001181 -0.000000340 0.000000195 27 6 0.000001709 -0.000000400 0.000000336 28 6 0.000002263 -0.000000337 0.000000608 29 6 0.000002287 -0.000000261 0.000000649 30 6 0.000001717 -0.000000217 0.000000461 31 6 0.000002843 -0.000000365 0.000000798 32 1 -0.000001771 -0.000000117 -0.000000782 33 1 -0.000001953 -0.000000385 -0.000001102 34 1 -0.000001580 0.000000818 0.000000086 35 1 -0.000000753 0.000001543 0.000001045 36 1 0.000000363 -0.000000132 0.000000033 37 1 -0.000000113 -0.000000216 -0.000000254 38 1 0.000000755 -0.000000353 -0.000000007 39 1 0.000001732 -0.000000432 0.000000302 40 1 0.000002689 -0.000000231 0.000000839 41 1 0.000001718 -0.000000168 0.000000526 42 1 -0.000000243 -0.000000654 -0.000000657 43 1 -0.000000706 -0.000000827 -0.000000972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003290 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000022 Search for a local minimum. Step number 58 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 58 DE= -5.82D-11 DEPred=-9.15D-12 R= 6.36D+00 Trust test= 6.36D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00102 0.00372 0.00548 0.00637 0.01124 Eigenvalues --- 0.01186 0.01374 0.01514 0.01610 0.01840 Eigenvalues --- 0.01846 0.01879 0.01946 0.02071 0.02119 Eigenvalues --- 0.02122 0.02152 0.02183 0.02188 0.02225 Eigenvalues --- 0.02227 0.02238 0.02253 0.02254 0.02260 Eigenvalues --- 0.02305 0.02362 0.02469 0.02492 0.02523 Eigenvalues --- 0.02628 0.03557 0.03674 0.04745 0.05347 Eigenvalues --- 0.05566 0.06450 0.06487 0.07044 0.07495 Eigenvalues --- 0.07937 0.08219 0.09268 0.12136 0.12804 Eigenvalues --- 0.15570 0.15702 0.15899 0.15982 0.15993 Eigenvalues --- 0.16002 0.16010 0.16022 0.16060 0.16128 Eigenvalues --- 0.16148 0.16849 0.19857 0.21823 0.22052 Eigenvalues --- 0.22687 0.23013 0.23358 0.23642 0.23788 Eigenvalues --- 0.23968 0.24294 0.24854 0.24918 0.25009 Eigenvalues --- 0.25232 0.25784 0.25814 0.26009 0.26844 Eigenvalues --- 0.28104 0.29372 0.33089 0.33717 0.34859 Eigenvalues --- 0.34895 0.35416 0.35510 0.35804 0.35864 Eigenvalues --- 0.35877 0.35912 0.35953 0.36087 0.36231 Eigenvalues --- 0.36344 0.36461 0.36967 0.38745 0.40797 Eigenvalues --- 0.41170 0.41458 0.42201 0.42354 0.42974 Eigenvalues --- 0.43897 0.45182 0.45242 0.46229 0.46565 Eigenvalues --- 0.46970 0.47268 0.47407 0.48278 0.49920 Eigenvalues --- 0.50314 0.52175 0.52390 0.52644 0.53735 Eigenvalues --- 0.54418 0.54661 0.55619 0.56553 0.57215 Eigenvalues --- 0.60892 0.67330 1.28790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.04046506D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02477708D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004253 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 -0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 -0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 -0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 -0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 -0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 -0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 -0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 -0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 -0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 -0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 -0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 -0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 -0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 -0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00001 0.00001 3.13432 D5 -2.85222 -0.00000 0.00000 0.00000 0.00000 -2.85222 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02519 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09301 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90183 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08242 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 0.00000 0.00000 0.00000 0.00000 3.13529 D77 -3.12907 0.00000 0.00000 -0.00001 -0.00001 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07765 -0.00000 0.00000 -0.00007 -0.00007 -3.07771 D80 0.06462 -0.00000 0.00000 -0.00007 -0.00007 0.06456 D81 0.07536 -0.00000 0.00000 -0.00007 -0.00007 0.07529 D82 -3.06555 -0.00000 0.00000 -0.00007 -0.00007 -3.06562 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00001 -0.00001 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00001 -0.00001 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 -0.00000 0.00000 0.00001 0.00001 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 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 0.000043 0.000004 NO Predicted change in Energy=-1.061541D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233986 5.336063 7.763116 2 9 0 -0.209408 7.358259 1.454114 3 9 0 3.029545 10.099841 4.840811 4 8 0 2.783143 5.893664 5.091165 5 1 0 1.838057 5.707566 5.036014 6 7 0 4.851969 6.240121 1.504164 7 7 0 4.808758 8.241245 2.550047 8 7 0 4.710841 7.232913 3.444440 9 7 0 1.916313 7.709220 8.767770 10 7 0 -0.156721 9.187813 15.911220 11 6 0 4.895020 7.593339 1.406761 12 6 0 4.725927 6.052032 2.801492 13 6 0 4.463373 7.507988 4.834619 14 6 0 2.973949 7.286569 5.178664 15 6 0 2.074388 8.054475 4.161654 16 6 0 1.282074 7.344775 3.260268 17 6 0 0.549347 8.050794 2.323647 18 6 0 0.525387 9.443953 2.303939 19 6 0 1.347026 10.131579 3.171371 20 6 0 2.119875 9.440126 4.055792 21 6 0 2.621989 7.813804 6.505054 22 6 0 2.249864 7.098282 7.625131 23 6 0 1.780217 5.496556 9.376805 24 6 0 1.658581 6.838348 9.749277 25 6 0 1.271827 7.320941 11.080664 26 6 0 1.069364 6.441027 12.146903 27 6 0 0.701779 6.917129 13.391348 28 6 0 0.532256 8.290734 13.584708 29 6 0 0.734632 9.179575 12.524852 30 6 0 1.101657 8.693344 11.284925 31 6 0 0.152065 8.786250 14.868936 32 1 0 4.999111 8.114568 0.469848 33 1 0 4.645953 5.110888 3.316835 34 1 0 1.267086 6.266237 3.226293 35 1 0 -0.180111 9.936436 1.642552 36 1 0 2.637969 8.887359 6.627330 37 1 0 1.614072 4.623520 9.985539 38 1 0 1.201836 5.376794 12.016254 39 1 0 0.546952 6.233937 14.213238 40 1 0 0.602837 10.240444 12.678937 41 1 0 1.259945 9.370022 10.458579 42 1 0 4.745250 8.537404 5.020323 43 1 0 5.057020 6.840070 5.455601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061371 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784209 4.932397 4.220820 0.000000 5 H 2.780622 4.443750 4.555198 0.964812 0.000000 6 N 6.844387 5.183655 5.417737 4.155315 4.673462 7 N 6.499663 5.211787 3.444935 4.008931 4.628674 8 N 5.327647 5.309045 3.604980 2.867283 3.621144 9 N 2.596559 7.624398 4.730261 4.191070 4.235416 10 N 9.324326 14.572508 11.555867 11.686224 11.591435 11 C 7.251182 5.110058 4.642763 4.574249 5.106138 12 C 5.598223 5.280075 4.839555 3.007007 3.667634 13 C 4.273584 5.769326 2.962027 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408633 1.950346 15 C 4.515060 3.609878 2.357350 2.456711 2.515619 16 C 5.021623 2.342412 3.625211 2.776889 2.478476 17 C 6.308375 1.345883 4.084860 4.159592 3.808993 18 C 7.042492 2.369018 3.624460 5.046845 4.811229 19 C 6.698343 3.614244 2.370423 4.869083 4.825961 20 C 5.531782 4.065520 1.370758 3.753574 3.869401 21 C 2.805791 5.808298 2.856882 2.389977 2.684933 22 C 1.767684 6.648087 4.167697 2.855955 2.967693 23 C 1.683940 8.378161 6.582271 4.419306 4.346301 24 C 2.555932 8.518769 6.050613 4.884167 4.850333 25 C 3.983919 9.739914 7.053200 6.339977 6.281830 26 C 4.668498 10.807974 8.402870 7.281489 7.189826 27 C 6.043543 11.980084 9.415935 8.618155 8.518555 28 C 6.746621 12.188966 9.271735 9.107838 9.025411 29 C 6.300378 11.259202 8.072050 8.381725 8.327970 30 C 4.995662 10.007307 6.871797 7.002019 6.964628 31 C 8.168895 13.495454 10.515165 10.530643 10.440652 32 H 8.279962 5.354386 5.189009 5.585651 6.052751 33 H 5.063369 5.665240 5.461220 2.689060 3.346025 34 H 4.731055 2.552091 4.517681 2.432074 1.978184 35 H 8.028238 2.585220 4.534032 6.084227 5.785493 36 H 3.750322 6.099825 2.194333 3.367951 3.644617 37 H 2.414782 9.142707 7.646037 5.189883 5.071796 38 H 4.376776 10.838663 8.782635 7.122117 7.016975 39 H 6.727283 12.830878 10.437954 9.398328 9.282535 40 H 7.132944 11.617374 8.206394 9.012354 8.971456 41 H 4.948444 9.342729 5.934934 6.573761 6.569019 42 H 4.906928 6.217464 2.327462 3.293060 4.057093 43 H 3.944133 6.634432 3.887767 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970966 6.878181 6.031095 0.000000 10 N 15.535093 14.285409 13.525362 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799756 14.336609 13 C 3.584748 2.424092 1.438577 4.690170 12.118506 14 C 4.257225 3.344780 2.455037 3.765490 11.340352 15 C 4.250775 3.179455 2.853111 4.621742 12.013102 16 C 4.128960 3.707501 3.435531 5.555867 12.865205 17 C 4.739478 4.269673 4.386700 6.596362 13.653332 18 C 5.442747 4.455821 4.869031 6.835576 13.626775 19 C 5.496149 3.992868 4.448830 6.124672 12.862959 20 C 4.920892 3.306762 3.458128 5.023964 12.074673 21 C 5.697209 4.539465 3.750746 2.372510 9.903792 22 C 6.706238 5.797480 4.853114 1.337956 8.877898 23 C 8.483338 7.956758 6.840793 2.298984 7.750851 24 C 8.862138 7.982521 7.015907 1.337236 6.839945 25 C 10.280804 9.280531 8.375350 2.432201 5.372172 26 C 11.296741 10.455788 9.466800 3.707314 4.818527 27 C 12.609027 11.668520 10.729086 4.845614 3.498969 28 C 12.992477 11.834469 11.018375 5.045459 2.586909 29 C 12.126351 10.815530 10.102158 4.204042 3.501724 30 C 10.758551 9.499741 8.753986 2.822805 4.819816 31 C 14.394061 13.180927 12.398161 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861346 16.314730 33 H 2.145550 3.227011 2.126848 6.626836 14.082100 34 H 3.977160 4.111131 3.583504 5.762956 13.094663 35 H 6.245297 5.346591 5.871733 7.753981 14.288313 36 H 6.177094 4.664121 4.143040 2.547604 9.700061 37 H 9.221230 8.864563 7.693171 3.331043 7.686493 38 H 11.161220 10.527299 9.446391 4.062429 5.616075 39 H 13.418412 12.578644 11.588915 5.805577 3.479034 40 H 12.606873 11.148138 10.544993 4.840407 3.483190 41 H 10.143000 8.741458 8.103954 2.459251 5.636616 42 H 4.201460 2.488776 2.046042 4.767823 11.960937 43 H 4.001979 3.235301 2.078205 4.646496 11.917003 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969640 3.590331 2.541413 1.559871 0.000000 16 C 4.068249 3.706991 3.553292 2.558529 1.394249 17 C 4.464843 4.654805 4.681797 3.822807 2.388312 18 C 4.829430 5.421921 5.065574 4.349001 2.789473 19 C 4.705824 5.310037 4.400142 3.843200 2.413313 20 C 4.257866 4.454656 3.135557 2.574508 1.390433 21 C 5.586400 4.609422 2.504910 1.470089 2.418535 22 C 6.775696 5.522049 3.585309 2.558310 3.597328 23 C 8.810227 7.226375 5.645940 4.717364 5.816122 24 C 8.980096 7.635354 5.698170 4.777196 5.733532 25 C 10.333737 9.060112 7.016697 6.142638 7.003919 26 C 11.459237 10.042832 8.131864 7.273152 8.208379 27 C 12.714985 11.361655 9.365699 8.529210 9.400259 28 C 12.954631 11.784584 9.624471 8.810890 9.551332 29 C 11.976515 10.966115 8.708467 7.909771 8.544230 30 C 10.638502 9.595858 7.369712 6.539947 7.217710 31 C 14.323017 13.191640 10.995856 10.203599 10.903059 32 H 1.077182 3.124939 4.439164 5.192284 4.710313 33 H 3.142129 1.075976 2.843078 3.315960 3.998921 34 H 4.270106 3.491407 3.787467 2.786792 2.173575 35 H 5.594878 6.364036 6.135846 5.428994 3.869163 36 H 5.832933 5.199585 2.906644 2.184959 2.662870 37 H 9.652972 7.958317 6.555200 5.661019 6.775026 38 H 11.450503 9.888731 8.170404 7.317121 8.344223 39 H 13.592628 12.154212 10.243049 9.413919 10.328686 40 H 12.348763 11.493763 9.159879 8.402479 8.915606 41 H 9.914927 9.036209 6.734839 5.929257 6.484230 42 H 3.737849 3.331765 1.083346 2.174205 2.846759 43 H 4.121501 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541750 4.672919 4.970160 4.255708 2.982604 22 C 4.477656 5.648430 6.065565 5.463697 4.270985 23 C 6.409062 7.601723 8.196461 7.757480 6.631764 24 C 6.519622 7.605288 7.969089 7.362832 6.276768 25 C 7.820439 8.817030 9.060644 8.394180 7.386404 26 C 8.935003 9.967854 10.305213 9.708628 8.692770 27 C 10.156692 11.126654 11.373065 10.732985 9.773900 28 C 10.394764 11.263630 11.339565 10.606138 9.728406 29 C 9.460374 10.265137 10.226472 9.421727 8.585555 30 C 8.139183 9.001245 9.030704 8.243693 7.338584 31 C 11.752273 12.573106 12.587736 11.835154 11.010173 32 H 4.711198 4.820896 5.014515 4.970341 4.786032 33 H 4.038457 5.139227 6.064691 6.009278 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844018 3.893363 2.680818 37 H 7.262556 8.460758 9.133936 8.766009 7.656202 38 H 8.974780 10.075844 10.551229 10.042959 8.984566 39 H 11.033672 12.027608 12.334346 11.736889 10.766961 40 H 9.877124 10.584397 10.405815 9.537268 8.792073 41 H 7.477820 8.271785 8.187991 7.327411 6.460656 42 H 4.063710 5.011432 5.099786 4.184250 2.939017 43 H 4.395956 5.620864 6.103187 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796046 3.598172 2.547543 1.468014 0.000000 26 C 6.010460 4.719321 3.011774 2.500730 1.397178 27 C 7.205018 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253065 2.785265 29 C 6.454875 5.534886 4.956619 3.746843 2.414286 30 C 5.092363 4.154117 3.784286 2.471717 1.397916 31 C 8.775004 7.728046 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825942 9.944631 11.274392 33 H 4.644020 5.315298 6.714493 7.299646 8.749063 34 H 3.870529 4.583440 6.219687 6.559718 7.924870 35 H 6.000105 7.053449 9.130941 8.871186 9.900854 36 H 1.080614 2.084953 4.448921 3.860596 4.914488 37 H 4.827792 3.478534 1.077196 2.227838 2.931298 38 H 6.191056 4.831547 2.704729 2.735679 2.158688 39 H 8.137436 6.859312 5.045371 4.639825 3.394118 40 H 6.934147 6.174693 5.898710 4.612131 3.394926 41 H 4.461764 3.764196 4.055201 2.659209 2.141463 42 H 2.690030 3.883691 6.084169 5.897231 7.090288 43 H 2.824693 3.557199 5.283778 5.475860 6.797077 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422923 1.397959 0.000000 30 C 2.411842 2.784216 2.403189 1.381502 0.000000 31 C 3.708230 2.445212 1.428048 2.447207 3.708840 32 H 12.433715 13.669897 13.855807 12.831334 11.510474 33 H 9.619322 10.968812 11.509263 10.800010 9.427962 34 H 8.924512 10.201547 10.579949 9.758802 8.417823 35 H 11.140936 12.162572 12.076046 10.946873 9.806302 36 H 6.237848 7.306338 7.293497 6.203937 4.908267 37 H 2.876027 4.206240 5.250981 5.289533 4.302840 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288250 9.436579 9.547715 8.533194 7.248816 43 H 7.799626 9.052632 9.415959 8.609914 7.284266 31 32 33 34 35 31 C 0.000000 32 H 15.207851 0.000000 33 H 12.928818 4.153570 0.000000 34 H 11.964316 4.994229 3.572083 0.000000 35 H 13.280455 5.614159 7.027093 4.251232 0.000000 36 H 8.608949 6.639788 5.408614 4.507400 5.821525 37 H 6.581288 10.686172 7.341760 6.964648 10.052442 38 H 4.567735 12.459301 9.360157 8.835088 11.415507 39 H 2.664615 14.568434 11.695925 11.010567 13.124758 40 H 2.667203 13.149465 11.415257 10.275603 11.068298 41 H 4.584696 10.739286 8.978295 7.870164 8.950805 42 H 10.869887 4.577123 3.827890 4.524861 6.133988 43 H 10.791527 5.146400 2.780893 4.434264 7.180138 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589920 2.204805 0.000000 39 H 8.304156 4.648186 2.447510 0.000000 40 H 6.526450 6.310849 4.945001 4.290606 0.000000 41 H 4.100046 4.783142 4.286676 4.943769 2.473745 42 H 2.673121 7.055220 8.455075 10.365393 8.872108 43 H 3.378780 6.106334 7.748921 9.869362 9.142148 41 42 43 41 H 0.000000 42 H 6.512698 0.000000 43 H 6.771132 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356214 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7710122127 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7358000218 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= 0.000062 -0.000036 0.000020 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3368 2672. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2963 851. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 A.U. after 6 cycles NFock= 6 Conv=0.14D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000583 -0.000000183 -0.000000356 2 9 -0.000001720 0.000001610 0.000000721 3 9 0.000000290 0.000000039 0.000000114 4 8 -0.000001141 -0.000000004 -0.000000398 5 1 -0.000001212 0.000000383 -0.000000152 6 7 -0.000002178 -0.000000234 -0.000000952 7 7 -0.000001154 -0.000000326 -0.000000733 8 7 -0.000001160 -0.000000433 -0.000000765 9 7 0.000000593 -0.000000205 0.000000085 10 7 0.000003290 -0.000000415 0.000000918 11 6 -0.000001582 -0.000000188 -0.000000812 12 6 -0.000001769 -0.000000354 -0.000001070 13 6 -0.000000648 -0.000000534 -0.000000730 14 6 -0.000000605 -0.000000043 -0.000000254 15 6 -0.000000689 0.000000454 0.000000059 16 6 -0.000001226 0.000000808 0.000000212 17 6 -0.000001255 0.000001163 0.000000503 18 6 -0.000000738 0.000001201 0.000000748 19 6 -0.000000207 0.000000790 0.000000626 20 6 -0.000000280 0.000000388 0.000000211 21 6 -0.000000044 -0.000000168 -0.000000074 22 6 0.000000105 -0.000000033 -0.000000109 23 6 0.000000036 -0.000000171 -0.000000124 24 6 0.000000541 -0.000000226 0.000000008 25 6 0.000001190 -0.000000281 0.000000268 26 6 0.000001188 -0.000000319 0.000000145 27 6 0.000001756 -0.000000411 0.000000343 28 6 0.000002269 -0.000000339 0.000000579 29 6 0.000002254 -0.000000246 0.000000598 30 6 0.000001720 -0.000000226 0.000000479 31 6 0.000002824 -0.000000367 0.000000834 32 1 -0.000001770 -0.000000114 -0.000000784 33 1 -0.000001966 -0.000000380 -0.000001083 34 1 -0.000001574 0.000000831 0.000000098 35 1 -0.000000771 0.000001543 0.000001025 36 1 0.000000377 -0.000000128 0.000000025 37 1 -0.000000104 -0.000000219 -0.000000232 38 1 0.000000784 -0.000000359 -0.000000012 39 1 0.000001738 -0.000000428 0.000000316 40 1 0.000002676 -0.000000238 0.000000843 41 1 0.000001690 -0.000000173 0.000000516 42 1 -0.000000240 -0.000000652 -0.000000648 43 1 -0.000000704 -0.000000810 -0.000000987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003290 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000022 Search for a local minimum. Step number 59 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 59 DE= 9.09D-13 DEPred=-1.06D-11 R=-8.57D-02 Trust test=-8.57D-02 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00105 0.00379 0.00547 0.00637 0.01119 Eigenvalues --- 0.01183 0.01370 0.01514 0.01610 0.01840 Eigenvalues --- 0.01853 0.01879 0.01937 0.02072 0.02119 Eigenvalues --- 0.02122 0.02154 0.02183 0.02188 0.02225 Eigenvalues --- 0.02227 0.02238 0.02252 0.02254 0.02260 Eigenvalues --- 0.02306 0.02362 0.02469 0.02492 0.02523 Eigenvalues --- 0.02629 0.03557 0.03675 0.04751 0.05349 Eigenvalues --- 0.05566 0.06448 0.06488 0.07048 0.07492 Eigenvalues --- 0.07938 0.08220 0.09266 0.12140 0.12804 Eigenvalues --- 0.15573 0.15697 0.15896 0.15982 0.15992 Eigenvalues --- 0.16002 0.16010 0.16022 0.16058 0.16129 Eigenvalues --- 0.16148 0.16843 0.19846 0.21804 0.22052 Eigenvalues --- 0.22677 0.23014 0.23349 0.23641 0.23785 Eigenvalues --- 0.23970 0.24298 0.24857 0.24919 0.25009 Eigenvalues --- 0.25230 0.25792 0.25816 0.26012 0.26856 Eigenvalues --- 0.28113 0.29366 0.33087 0.33733 0.34852 Eigenvalues --- 0.34894 0.35415 0.35511 0.35803 0.35864 Eigenvalues --- 0.35876 0.35911 0.35953 0.36087 0.36231 Eigenvalues --- 0.36345 0.36463 0.36968 0.38729 0.40799 Eigenvalues --- 0.41159 0.41421 0.42211 0.42353 0.42974 Eigenvalues --- 0.43896 0.45183 0.45241 0.46230 0.46565 Eigenvalues --- 0.46969 0.47268 0.47412 0.48292 0.49935 Eigenvalues --- 0.50315 0.52176 0.52393 0.52645 0.53737 Eigenvalues --- 0.54417 0.54661 0.55615 0.56572 0.57223 Eigenvalues --- 0.60886 0.67326 1.28786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-7.39624016D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04511625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002970 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 -0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 -0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91886 -0.00000 0.00000 0.00000 0.00000 2.91886 R19 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 -0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 -0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 -0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 -0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 -0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 -0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 -0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 -0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 -0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 -0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 -0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13432 D5 -2.85222 0.00000 0.00000 -0.00000 -0.00000 -2.85222 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90183 D51 -3.08242 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13529 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00000 0.00000 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07771 0.00000 0.00000 0.00005 0.00005 -3.07767 D80 0.06456 0.00000 0.00000 0.00005 0.00005 0.06460 D81 0.07529 0.00000 0.00000 0.00005 0.00005 0.07534 D82 -3.06562 0.00000 0.00000 0.00005 0.00005 -3.06558 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 -0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-5.517037D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233969 5.336064 7.763113 2 9 0 -0.209400 7.358282 1.454101 3 9 0 3.029555 10.099841 4.840814 4 8 0 2.783128 5.893664 5.091163 5 1 0 1.838040 5.707573 5.036010 6 7 0 4.851966 6.240109 1.504169 7 7 0 4.808766 8.241232 2.550052 8 7 0 4.710839 7.232902 3.444444 9 7 0 1.916308 7.709221 8.767770 10 7 0 -0.156711 9.187807 15.911227 11 6 0 4.895027 7.593326 1.406766 12 6 0 4.725918 6.052020 2.801496 13 6 0 4.463369 7.507978 4.834622 14 6 0 2.973942 7.286569 5.178664 15 6 0 2.074389 8.054481 4.161651 16 6 0 1.282075 7.344787 3.260262 17 6 0 0.549356 8.050811 2.323638 18 6 0 0.525405 9.443970 2.303930 19 6 0 1.347044 10.131591 3.171367 20 6 0 2.119884 9.440132 4.055791 21 6 0 2.621983 7.813804 6.505053 22 6 0 2.249854 7.098283 7.625130 23 6 0 1.780204 5.496557 9.376803 24 6 0 1.658575 6.838349 9.749277 25 6 0 1.271826 7.320941 11.080665 26 6 0 1.069415 6.441030 12.146916 27 6 0 0.701833 6.917130 13.391363 28 6 0 0.532261 8.290731 13.584712 29 6 0 0.734584 9.179569 12.524842 30 6 0 1.101606 8.693339 11.284914 31 6 0 0.152073 8.786245 14.868941 32 1 0 4.999126 8.114554 0.469853 33 1 0 4.645935 5.110877 3.316839 34 1 0 1.267081 6.266249 3.226286 35 1 0 -0.180087 9.936458 1.642540 36 1 0 2.637968 8.887359 6.627331 37 1 0 1.614054 4.623522 9.985537 38 1 0 1.201930 5.376802 12.016276 39 1 0 0.547048 6.233942 14.213263 40 1 0 0.602749 10.240435 12.678919 41 1 0 1.259854 9.370015 10.458559 42 1 0 4.745251 8.537393 5.020326 43 1 0 5.057010 6.840057 5.455607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061378 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780624 4.443751 4.555198 0.964812 0.000000 6 N 6.844384 5.183651 5.417741 4.155315 4.673462 7 N 6.499661 5.211784 3.444940 4.008931 4.628675 8 N 5.327643 5.309042 3.604984 2.867283 3.621144 9 N 2.596559 7.624405 4.730261 4.191070 4.235417 10 N 9.324325 14.572523 11.555870 11.686223 11.591437 11 C 7.251180 5.110055 4.642768 4.574249 5.106138 12 C 5.598218 5.280071 4.839558 3.007006 3.667633 13 C 4.273581 5.769324 2.962029 2.344149 3.189728 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515062 3.609878 2.357350 2.456711 2.515620 16 C 5.021628 2.342412 3.625211 2.776890 2.478478 17 C 6.308381 1.345883 4.084861 4.159593 3.808994 18 C 7.042497 2.369018 3.624460 5.046846 4.811231 19 C 6.698347 3.614244 2.370423 4.869083 4.825962 20 C 5.531784 4.065520 1.370758 3.753575 3.869401 21 C 2.805792 5.808300 2.856881 2.389977 2.684933 22 C 1.767684 6.648092 4.167697 2.855954 2.967694 23 C 1.683940 8.378171 6.582271 4.419305 4.346303 24 C 2.555932 8.518780 6.050613 4.884166 4.850335 25 C 3.983919 9.739926 7.053200 6.339976 6.281832 26 C 4.668497 10.808007 8.402867 7.281489 7.189835 27 C 6.043542 11.980116 9.415934 8.618155 8.518563 28 C 6.746620 12.188981 9.271737 9.107837 9.025412 29 C 6.300377 11.259197 8.072056 8.381724 8.327964 30 C 4.995661 10.007298 6.871802 7.002018 6.964621 31 C 8.168894 13.495469 10.515168 10.530642 10.440653 32 H 8.279960 5.354384 5.189015 5.585651 6.052752 33 H 5.063363 5.665236 5.461222 2.689058 3.346023 34 H 4.731059 2.552091 4.517681 2.432074 1.978185 35 H 8.028245 2.585220 4.534033 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142718 7.646037 5.189883 5.071799 38 H 4.376775 10.838711 8.782629 7.122115 7.016991 39 H 6.727282 12.830923 10.437951 9.398327 9.282548 40 H 7.132943 11.617355 8.206402 9.012353 8.971446 41 H 4.948443 9.342700 5.934942 6.573760 6.569004 42 H 4.906926 6.217462 2.327463 3.293060 4.057093 43 H 3.944128 6.634431 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799754 14.336606 13 C 3.584748 2.424092 1.438577 4.690168 12.118504 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621745 12.013108 16 C 4.128958 3.707500 3.435529 5.555872 12.865215 17 C 4.739475 4.269672 4.386698 6.596369 13.653346 18 C 5.442745 4.455820 4.869030 6.835583 13.626791 19 C 5.496149 3.992869 4.448830 6.124677 12.862972 20 C 4.920893 3.306765 3.458129 5.023967 12.074681 21 C 5.697209 4.539466 3.750746 2.372510 9.903793 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483334 7.956756 6.840789 2.298984 7.750849 24 C 8.862135 7.982520 7.015904 1.337236 6.839944 25 C 10.280802 9.280531 8.375347 2.432201 5.372172 26 C 11.296731 10.455778 9.466787 3.707312 4.818527 27 C 12.609018 11.668512 10.729074 4.845613 3.498969 28 C 12.992476 11.834470 11.018373 5.045460 2.586909 29 C 12.126356 10.815539 10.102166 4.204044 3.501724 30 C 10.758556 9.499751 8.753994 2.822808 4.819816 31 C 14.394059 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861348 16.314734 33 H 2.145550 3.227011 2.126848 6.626833 14.082094 34 H 3.977156 4.111129 3.583501 5.762960 13.094671 35 H 6.245294 5.346589 5.871731 7.753990 14.288332 36 H 6.177095 4.664123 4.143041 2.547604 9.700063 37 H 9.221227 8.864561 7.693168 3.331043 7.686489 38 H 11.161203 10.527281 9.446367 4.062426 5.616076 39 H 13.418399 12.578631 11.588897 5.805576 3.479034 40 H 12.606883 11.148154 10.545008 4.840410 3.483190 41 H 10.143011 8.741477 8.103972 2.459255 5.636616 42 H 4.201460 2.488775 2.046042 4.767822 11.960936 43 H 4.001980 3.235300 2.078205 4.646492 11.916997 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244041 3.200696 1.544597 0.000000 15 C 3.969642 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706989 3.553290 2.558529 1.394249 17 C 4.464841 4.654802 4.681795 3.822807 2.388312 18 C 4.829429 5.421919 5.065573 4.349001 2.789473 19 C 4.705825 5.310037 4.400141 3.843200 2.413313 20 C 4.257868 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522047 3.585307 2.558310 3.597330 23 C 8.810224 7.226370 5.645936 4.717364 5.816126 24 C 8.980095 7.635350 5.698167 4.777196 5.733536 25 C 10.333737 9.060108 7.016693 6.142638 7.003923 26 C 11.459229 10.042820 8.131848 7.273150 8.208389 27 C 12.714979 11.361644 9.365685 8.529208 9.400269 28 C 12.954631 11.784580 9.624468 8.810891 9.551337 29 C 11.976522 10.966120 8.708475 7.909774 8.544230 30 C 10.638510 9.595863 7.369722 6.539950 7.217709 31 C 14.323018 13.191637 10.995853 10.203600 10.903065 32 H 1.077182 3.124939 4.439164 5.192285 4.710314 33 H 3.142129 1.075976 2.843078 3.315959 3.998920 34 H 4.270103 3.491403 3.787466 2.786791 2.173575 35 H 5.594876 6.364034 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906645 2.184959 2.662871 37 H 9.652970 7.958313 6.555197 5.661019 6.775030 38 H 11.450487 9.888710 8.170377 7.317116 8.344237 39 H 13.592616 12.154196 10.243029 9.413917 10.328700 40 H 12.348776 11.493774 9.159896 8.402483 8.915603 41 H 9.914942 9.036222 6.734861 5.929262 6.484223 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672921 4.970163 4.255710 2.982605 22 C 4.477659 5.648435 6.065570 5.463701 4.270987 23 C 6.409069 7.601732 8.196470 7.757487 6.631767 24 C 6.519628 7.605297 7.969098 7.362839 6.276772 25 C 7.820447 8.817040 9.060656 8.394189 7.386409 26 C 8.935023 9.967881 10.305240 9.708646 8.692780 27 C 10.156711 11.126680 11.373092 10.733004 9.773910 28 C 10.394773 11.263642 11.339579 10.606149 9.728413 29 C 9.460372 10.265134 10.226471 9.421728 8.585557 30 C 8.139178 9.001239 9.030700 8.243692 7.338584 31 C 11.752283 12.573119 12.587751 11.835166 11.010180 32 H 4.711198 4.820895 5.014515 4.970343 4.786035 33 H 4.038454 5.139224 6.064689 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262563 8.460767 9.133945 8.766015 7.656206 38 H 8.974808 10.075883 10.551266 10.042983 8.984577 39 H 11.033698 12.027644 12.334382 11.736914 10.766974 40 H 9.877114 10.584383 10.405803 9.537263 8.792072 41 H 7.477802 8.271762 8.187970 7.327399 6.460651 42 H 4.063708 5.011430 5.099784 4.184248 2.939017 43 H 4.395956 5.620863 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010457 4.719319 3.011773 2.500729 1.397178 27 C 7.205016 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203006 4.253064 2.785264 29 C 6.454878 5.534888 4.956617 3.746843 2.414286 30 C 5.092367 4.154119 3.784284 2.471717 1.397916 31 C 8.775005 7.728047 6.605789 5.681092 4.213312 32 H 6.493450 7.732353 9.825941 9.944631 11.274392 33 H 4.644019 5.315294 6.714486 7.299640 8.749057 34 H 3.870530 4.583443 6.219693 6.559724 7.924877 35 H 6.000108 7.053455 9.130952 8.871197 9.900868 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478534 1.077196 2.227837 2.931296 38 H 6.191051 4.831543 2.704730 2.735678 2.158687 39 H 8.137433 6.859310 5.045370 4.639825 3.394118 40 H 6.934152 6.174695 5.898707 4.612131 3.394926 41 H 4.461770 3.764198 4.055199 2.659209 2.141463 42 H 2.690030 3.883689 6.084166 5.897228 7.090286 43 H 2.824691 3.557195 5.283770 5.475854 6.797070 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433708 13.669892 13.855808 12.831342 11.510482 33 H 9.619307 10.968798 11.509257 10.800012 9.427966 34 H 8.924532 10.201566 10.579956 9.758798 8.417817 35 H 11.140969 12.162605 12.076064 10.946872 9.806297 36 H 6.237845 7.306336 7.293499 6.203943 4.908272 37 H 2.876026 4.206238 5.250977 5.289528 4.302836 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288232 9.436564 9.547713 8.533206 7.248830 43 H 7.799600 9.052609 9.415953 8.609924 7.284278 31 32 33 34 35 31 C 0.000000 32 H 15.207854 0.000000 33 H 12.928813 4.153570 0.000000 34 H 11.964324 4.994228 3.572078 0.000000 35 H 13.280474 5.614158 7.027090 4.251232 0.000000 36 H 8.608951 6.639790 5.408614 4.507400 5.821527 37 H 6.581283 10.686170 7.341754 6.964655 10.052453 38 H 4.567735 12.459288 9.360134 8.835117 11.415553 39 H 2.664615 14.568425 11.695906 11.010593 13.124802 40 H 2.667203 13.149478 11.415265 10.275591 11.068284 41 H 4.584696 10.739300 8.978305 7.870145 8.950781 42 H 10.869886 4.577122 3.827890 4.524859 6.133986 43 H 10.791521 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589913 2.204808 0.000000 39 H 8.304152 4.648185 2.447511 0.000000 40 H 6.526458 6.310844 4.945002 4.290606 0.000000 41 H 4.100057 4.783137 4.286676 4.943769 2.473746 42 H 2.673122 7.055217 8.455045 10.365369 8.872132 43 H 3.378779 6.106328 7.748880 9.869330 9.142169 41 42 43 41 H 0.000000 42 H 6.512728 0.000000 43 H 6.771161 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356218 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708188661 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356066756 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3022. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3312 2650. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 756. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3171 985. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000510 -0.000000139 -0.000000322 2 9 -0.000001744 0.000001569 0.000000675 3 9 0.000000226 -0.000000057 0.000000059 4 8 -0.000001157 0.000000055 -0.000000444 5 1 -0.000001240 0.000000365 -0.000000158 6 7 -0.000002089 -0.000000200 -0.000001004 7 7 -0.000001073 -0.000000315 -0.000000703 8 7 -0.000001175 -0.000000408 -0.000000836 9 7 0.000000599 -0.000000174 0.000000133 10 7 0.000003291 -0.000000420 0.000000915 11 6 -0.000001700 -0.000000235 -0.000000821 12 6 -0.000001799 -0.000000344 -0.000000984 13 6 -0.000000648 -0.000000507 -0.000000714 14 6 -0.000000645 -0.000000090 -0.000000291 15 6 -0.000000657 0.000000420 0.000000099 16 6 -0.000001178 0.000000794 0.000000246 17 6 -0.000001226 0.000001179 0.000000570 18 6 -0.000000763 0.000001197 0.000000737 19 6 -0.000000230 0.000000853 0.000000605 20 6 -0.000000165 0.000000399 0.000000308 21 6 -0.000000048 -0.000000061 -0.000000102 22 6 0.000000014 -0.000000164 -0.000000093 23 6 0.000000003 -0.000000195 -0.000000179 24 6 0.000000644 -0.000000194 0.000000047 25 6 0.000001154 -0.000000257 0.000000213 26 6 0.000001188 -0.000000320 0.000000170 27 6 0.000001721 -0.000000405 0.000000336 28 6 0.000002277 -0.000000344 0.000000570 29 6 0.000002280 -0.000000256 0.000000637 30 6 0.000001712 -0.000000244 0.000000472 31 6 0.000002830 -0.000000362 0.000000811 32 1 -0.000001769 -0.000000116 -0.000000786 33 1 -0.000001957 -0.000000380 -0.000001099 34 1 -0.000001581 0.000000809 0.000000088 35 1 -0.000000775 0.000001555 0.000001027 36 1 0.000000368 -0.000000133 0.000000033 37 1 -0.000000114 -0.000000220 -0.000000255 38 1 0.000000760 -0.000000353 -0.000000003 39 1 0.000001735 -0.000000430 0.000000310 40 1 0.000002684 -0.000000236 0.000000842 41 1 0.000001711 -0.000000165 0.000000525 42 1 -0.000000242 -0.000000648 -0.000000657 43 1 -0.000000708 -0.000000823 -0.000000976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003291 RMS 0.000000947 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 60 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 60 DE= 4.55D-13 DEPred=-5.52D-12 R=-8.24D-02 Trust test=-8.24D-02 RLast= 9.41D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00103 0.00374 0.00548 0.00637 0.01122 Eigenvalues --- 0.01184 0.01373 0.01514 0.01610 0.01840 Eigenvalues --- 0.01848 0.01879 0.01943 0.02072 0.02119 Eigenvalues --- 0.02122 0.02153 0.02183 0.02188 0.02225 Eigenvalues --- 0.02227 0.02238 0.02252 0.02254 0.02260 Eigenvalues --- 0.02306 0.02362 0.02469 0.02492 0.02523 Eigenvalues --- 0.02629 0.03557 0.03675 0.04748 0.05349 Eigenvalues --- 0.05566 0.06449 0.06487 0.07045 0.07493 Eigenvalues --- 0.07938 0.08219 0.09269 0.12136 0.12803 Eigenvalues --- 0.15567 0.15694 0.15897 0.15982 0.15992 Eigenvalues --- 0.16002 0.16010 0.16022 0.16059 0.16129 Eigenvalues --- 0.16148 0.16841 0.19853 0.21816 0.22052 Eigenvalues --- 0.22684 0.23014 0.23353 0.23641 0.23785 Eigenvalues --- 0.23970 0.24297 0.24855 0.24920 0.25010 Eigenvalues --- 0.25232 0.25787 0.25816 0.26017 0.26860 Eigenvalues --- 0.28117 0.29380 0.33088 0.33723 0.34856 Eigenvalues --- 0.34895 0.35415 0.35512 0.35803 0.35864 Eigenvalues --- 0.35877 0.35912 0.35953 0.36088 0.36232 Eigenvalues --- 0.36347 0.36462 0.36973 0.38751 0.40797 Eigenvalues --- 0.41163 0.41447 0.42212 0.42352 0.42975 Eigenvalues --- 0.43902 0.45185 0.45243 0.46231 0.46572 Eigenvalues --- 0.46969 0.47268 0.47414 0.48302 0.49940 Eigenvalues --- 0.50308 0.52172 0.52393 0.52645 0.53731 Eigenvalues --- 0.54415 0.54664 0.55617 0.56590 0.57225 Eigenvalues --- 0.60896 0.67334 1.28785 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-2.98121879D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02825532D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002015 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 -0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 -0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 -0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91886 0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 -0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 -0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 -0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 -0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 -0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 -0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 -0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 -0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 -0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 -0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 -0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13432 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85222 0.00000 0.00000 -0.00000 -0.00000 -2.85222 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09301 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90183 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 -0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00000 -0.00000 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07767 -0.00000 0.00000 -0.00003 -0.00003 -3.07770 D80 0.06460 -0.00000 0.00000 -0.00003 -0.00003 0.06457 D81 0.07534 -0.00000 0.00000 -0.00003 -0.00003 0.07531 D82 -3.06558 -0.00000 0.00000 -0.00003 -0.00003 -3.06561 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00000 -0.00000 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 -0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 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=-2.444057D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233981 5.336064 7.763115 2 9 0 -0.209405 7.358266 1.454109 3 9 0 3.029547 10.099841 4.840812 4 8 0 2.783138 5.893664 5.091164 5 1 0 1.838051 5.707568 5.036013 6 7 0 4.851968 6.240117 1.504166 7 7 0 4.808760 8.241241 2.550049 8 7 0 4.710840 7.232910 3.444441 9 7 0 1.916311 7.709220 8.767771 10 7 0 -0.156718 9.187811 15.911223 11 6 0 4.895022 7.593334 1.406763 12 6 0 4.725924 6.052028 2.801494 13 6 0 4.463372 7.507985 4.834620 14 6 0 2.973946 7.286569 5.178664 15 6 0 2.074388 8.054477 4.161653 16 6 0 1.282075 7.344779 3.260266 17 6 0 0.549350 8.050799 2.323644 18 6 0 0.525393 9.443959 2.303935 19 6 0 1.347032 10.131583 3.171369 20 6 0 2.119878 9.440128 4.055791 21 6 0 2.621986 7.813804 6.505054 22 6 0 2.249860 7.098282 7.625131 23 6 0 1.780213 5.496556 9.376804 24 6 0 1.658579 6.838349 9.749277 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069380 6.441028 12.146907 27 6 0 0.701796 6.917129 13.391353 28 6 0 0.532258 8.290733 13.584710 29 6 0 0.734617 9.179573 12.524849 30 6 0 1.101641 8.693342 11.284922 31 6 0 0.152068 8.786248 14.868938 32 1 0 4.999116 8.114563 0.469850 33 1 0 4.645947 5.110885 3.316837 34 1 0 1.267084 6.266241 3.226291 35 1 0 -0.180103 9.936443 1.642547 36 1 0 2.637968 8.887359 6.627330 37 1 0 1.614067 4.623521 9.985538 38 1 0 1.201866 5.376796 12.016261 39 1 0 0.546983 6.233938 14.213246 40 1 0 0.602809 10.240441 12.678932 41 1 0 1.259916 9.370020 10.458573 42 1 0 4.745250 8.537401 5.020324 43 1 0 5.057017 6.840066 5.455603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061374 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443750 4.555198 0.964812 0.000000 6 N 6.844386 5.183653 5.417739 4.155315 4.673462 7 N 6.499662 5.211785 3.444937 4.008931 4.628674 8 N 5.327645 5.309044 3.604982 2.867283 3.621144 9 N 2.596559 7.624401 4.730261 4.191070 4.235416 10 N 9.324325 14.572514 11.555868 11.686224 11.591435 11 C 7.251181 5.110056 4.642765 4.574248 5.106138 12 C 5.598221 5.280073 4.839556 3.007007 3.667634 13 C 4.273583 5.769325 2.962028 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408633 1.950346 15 C 4.515061 3.609878 2.357350 2.456711 2.515619 16 C 5.021625 2.342412 3.625211 2.776889 2.478477 17 C 6.308377 1.345883 4.084860 4.159592 3.808993 18 C 7.042494 2.369018 3.624460 5.046845 4.811230 19 C 6.698345 3.614244 2.370423 4.869083 4.825961 20 C 5.531783 4.065520 1.370758 3.753574 3.869401 21 C 2.805791 5.808299 2.856881 2.389977 2.684933 22 C 1.767684 6.648089 4.167697 2.855955 2.967693 23 C 1.683940 8.378165 6.582271 4.419306 4.346302 24 C 2.555932 8.518773 6.050613 4.884166 4.850334 25 C 3.983919 9.739919 7.053200 6.339976 6.281831 26 C 4.668498 10.807986 8.402869 7.281489 7.189828 27 C 6.043543 11.980095 9.415935 8.618155 8.518557 28 C 6.746620 12.188972 9.271735 9.107838 9.025411 29 C 6.300378 11.259202 8.072052 8.381724 8.327968 30 C 4.995661 10.007305 6.871798 7.002018 6.964625 31 C 8.168895 13.495460 10.515166 10.530642 10.440652 32 H 8.279961 5.354384 5.189011 5.585651 6.052751 33 H 5.063367 5.665238 5.461221 2.689059 3.346024 34 H 4.731057 2.552091 4.517681 2.432074 1.978184 35 H 8.028241 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142711 7.646036 5.189883 5.071797 38 H 4.376776 10.838679 8.782633 7.122116 7.016980 39 H 6.727282 12.830894 10.437953 9.398327 9.282539 40 H 7.132944 11.617370 8.206397 9.012354 8.971453 41 H 4.948444 9.342721 5.934937 6.573761 6.569014 42 H 4.906928 6.217463 2.327462 3.293060 4.057093 43 H 3.944131 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970966 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799755 14.336608 13 C 3.584748 2.424092 1.438577 4.690169 12.118505 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179455 2.853111 4.621743 12.013104 16 C 4.128959 3.707501 3.435530 5.555869 12.865209 17 C 4.739476 4.269672 4.386699 6.596365 13.653338 18 C 5.442746 4.455820 4.869030 6.835579 13.626781 19 C 5.496149 3.992868 4.448829 6.124674 12.862964 20 C 4.920892 3.306763 3.458128 5.023966 12.074676 21 C 5.697208 4.539465 3.750746 2.372510 9.903793 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483336 7.956757 6.840791 2.298984 7.750851 24 C 8.862137 7.982521 7.015906 1.337236 6.839945 25 C 10.280803 9.280531 8.375349 2.432201 5.372172 26 C 11.296737 10.455784 9.466796 3.707313 4.818527 27 C 12.609024 11.668517 10.729082 4.845613 3.498969 28 C 12.992477 11.834469 11.018375 5.045460 2.586909 29 C 12.126353 10.815533 10.102161 4.204043 3.501724 30 C 10.758552 9.499744 8.753989 2.822806 4.819816 31 C 14.394060 13.180927 12.398160 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314732 33 H 2.145550 3.227011 2.126848 6.626835 14.082098 34 H 3.977158 4.111130 3.583503 5.762958 13.094666 35 H 6.245295 5.346590 5.871732 7.753985 14.288321 36 H 6.177095 4.664122 4.143040 2.547604 9.700062 37 H 9.221228 8.864562 7.693170 3.331043 7.686492 38 H 11.161214 10.527293 9.446383 4.062428 5.616076 39 H 13.418407 12.578640 11.588909 5.805577 3.479034 40 H 12.606876 11.148143 10.544998 4.840408 3.483191 41 H 10.143004 8.741464 8.103959 2.459252 5.636616 42 H 4.201460 2.488776 2.046042 4.767823 11.960936 43 H 4.001979 3.235301 2.078205 4.646494 11.917001 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706990 3.553291 2.558529 1.394249 17 C 4.464842 4.654804 4.681796 3.822807 2.388312 18 C 4.829429 5.421920 5.065573 4.349001 2.789473 19 C 4.705824 5.310037 4.400141 3.843200 2.413313 20 C 4.257866 4.454657 3.135557 2.574509 1.390433 21 C 5.586400 4.609421 2.504910 1.470089 2.418535 22 C 6.775696 5.522048 3.585309 2.558310 3.597329 23 C 8.810225 7.226373 5.645938 4.717364 5.816124 24 C 8.980096 7.635352 5.698169 4.777196 5.733534 25 C 10.333737 9.060110 7.016696 6.142638 7.003921 26 C 11.459234 10.042828 8.131858 7.273151 8.208383 27 C 12.714983 11.361651 9.365695 8.529209 9.400262 28 C 12.954631 11.784582 9.624469 8.810890 9.551334 29 C 11.976517 10.966116 8.708469 7.909772 8.544230 30 C 10.638505 9.595860 7.369715 6.539948 7.217710 31 C 14.323017 13.191639 10.995855 10.203600 10.903062 32 H 1.077182 3.124939 4.439164 5.192284 4.710313 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270104 3.491405 3.787467 2.786791 2.173575 35 H 5.594877 6.364035 6.135845 5.428995 3.869163 36 H 5.832934 5.199586 2.906644 2.184959 2.662870 37 H 9.652971 7.958315 6.555198 5.661019 6.775027 38 H 11.450498 9.888724 8.170395 7.317119 8.344228 39 H 13.592624 12.154207 10.243043 9.413919 10.328691 40 H 12.348768 11.493766 9.159884 8.402480 8.915605 41 H 9.914932 9.036213 6.734846 5.929258 6.484228 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541750 4.672920 4.970161 4.255709 2.982605 22 C 4.477657 5.648432 6.065567 5.463699 4.270986 23 C 6.409065 7.601727 8.196465 7.757483 6.631765 24 C 6.519624 7.605292 7.969093 7.362835 6.276770 25 C 7.820442 8.817034 9.060649 8.394184 7.386406 26 C 8.935010 9.967864 10.305223 9.708634 8.692773 27 C 10.156699 11.126663 11.373074 10.732992 9.773904 28 C 10.394768 11.263635 11.339570 10.606142 9.728409 29 C 9.460374 10.265137 10.226473 9.421728 8.585556 30 C 8.139182 9.001244 9.030704 8.243694 7.338585 31 C 11.752277 12.573111 12.587742 11.835159 11.010176 32 H 4.711197 4.820895 5.014514 4.970341 4.786033 33 H 4.038455 5.139225 6.064690 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893363 2.680818 37 H 7.262558 8.460762 9.133940 8.766011 7.656203 38 H 8.974789 10.075857 10.551242 10.042967 8.984570 39 H 11.033681 12.027620 12.334358 11.736898 10.766966 40 H 9.877121 10.584393 10.405813 9.537268 8.792073 41 H 7.477815 8.271778 8.187986 7.327408 6.460655 42 H 4.063709 5.011431 5.099785 4.184249 2.939017 43 H 4.395956 5.620863 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719320 3.011774 2.500730 1.397178 27 C 7.205017 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253065 2.785265 29 C 6.454876 5.534887 4.956619 3.746843 2.414286 30 C 5.092364 4.154118 3.784285 2.471717 1.397916 31 C 8.775004 7.728047 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825941 9.944631 11.274392 33 H 4.644020 5.315296 6.714490 7.299643 8.749060 34 H 3.870529 4.583441 6.219689 6.559720 7.924873 35 H 6.000106 7.053452 9.130946 8.871191 9.900860 36 H 1.080614 2.084953 4.448921 3.860596 4.914488 37 H 4.827792 3.478534 1.077196 2.227838 2.931297 38 H 6.191054 4.831546 2.704729 2.735678 2.158688 39 H 8.137435 6.859311 5.045370 4.639825 3.394118 40 H 6.934148 6.174694 5.898709 4.612131 3.394926 41 H 4.461766 3.764196 4.055200 2.659208 2.141463 42 H 2.690030 3.883690 6.084168 5.897230 7.090287 43 H 2.824692 3.557197 5.283775 5.475858 6.797074 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433712 13.669895 13.855807 12.831336 11.510476 33 H 9.619317 10.968807 11.509261 10.800010 9.427963 34 H 8.924519 10.201553 10.579952 9.758801 8.417822 35 H 11.140948 12.162584 12.076054 10.946875 9.806302 36 H 6.237847 7.306338 7.293498 6.203939 4.908269 37 H 2.876027 4.206239 5.250979 5.289531 4.302839 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288244 9.436574 9.547714 8.533198 7.248820 43 H 7.799617 9.052624 9.415957 8.609917 7.284270 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928816 4.153570 0.000000 34 H 11.964319 4.994228 3.572081 0.000000 35 H 13.280463 5.614158 7.027092 4.251232 0.000000 36 H 8.608950 6.639789 5.408614 4.507400 5.821526 37 H 6.581286 10.686171 7.341757 6.964650 10.052447 38 H 4.567735 12.459297 9.360149 8.835097 11.415523 39 H 2.664615 14.568431 11.695918 11.010576 13.124774 40 H 2.667203 13.149469 11.415259 10.275600 11.068295 41 H 4.584696 10.739291 8.978298 7.870159 8.950799 42 H 10.869887 4.577122 3.827890 4.524860 6.133987 43 H 10.791525 5.146400 2.780893 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589918 2.204806 0.000000 39 H 8.304155 4.648185 2.447511 0.000000 40 H 6.526453 6.310848 4.945001 4.290606 0.000000 41 H 4.100050 4.783140 4.286676 4.943769 2.473745 42 H 2.673121 7.055219 8.455065 10.365385 8.872116 43 H 3.378779 6.106331 7.748908 9.869352 9.142155 41 42 43 41 H 0.000000 42 H 6.512708 0.000000 43 H 6.771141 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356216 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709563207 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357441292 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2857 2711. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1692 219. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000553 -0.000000162 -0.000000350 2 9 -0.000001727 0.000001599 0.000000706 3 9 0.000000247 -0.000000016 0.000000072 4 8 -0.000001143 0.000000010 -0.000000404 5 1 -0.000001218 0.000000380 -0.000000155 6 7 -0.000002144 -0.000000222 -0.000000982 7 7 -0.000001113 -0.000000337 -0.000000727 8 7 -0.000001172 -0.000000438 -0.000000792 9 7 0.000000607 -0.000000174 0.000000071 10 7 0.000003290 -0.000000411 0.000000934 11 6 -0.000001631 -0.000000185 -0.000000828 12 6 -0.000001775 -0.000000342 -0.000001016 13 6 -0.000000654 -0.000000532 -0.000000712 14 6 -0.000000620 -0.000000049 -0.000000264 15 6 -0.000000690 0.000000462 0.000000066 16 6 -0.000001210 0.000000812 0.000000223 17 6 -0.000001241 0.000001181 0.000000524 18 6 -0.000000730 0.000001217 0.000000761 19 6 -0.000000216 0.000000746 0.000000618 20 6 -0.000000234 0.000000428 0.000000252 21 6 -0.000000042 -0.000000135 -0.000000096 22 6 0.000000076 -0.000000076 -0.000000113 23 6 0.000000018 -0.000000198 -0.000000147 24 6 0.000000561 -0.000000220 0.000000050 25 6 0.000001184 -0.000000265 0.000000251 26 6 0.000001186 -0.000000327 0.000000176 27 6 0.000001740 -0.000000350 0.000000363 28 6 0.000002268 -0.000000332 0.000000597 29 6 0.000002245 -0.000000277 0.000000660 30 6 0.000001710 -0.000000214 0.000000488 31 6 0.000002847 -0.000000402 0.000000733 32 1 -0.000001768 -0.000000116 -0.000000789 33 1 -0.000001964 -0.000000379 -0.000001088 34 1 -0.000001580 0.000000824 0.000000092 35 1 -0.000000773 0.000001543 0.000001028 36 1 0.000000374 -0.000000131 0.000000029 37 1 -0.000000108 -0.000000237 -0.000000227 38 1 0.000000782 -0.000000368 -0.000000014 39 1 0.000001744 -0.000000428 0.000000303 40 1 0.000002678 -0.000000249 0.000000833 41 1 0.000001694 -0.000000169 0.000000511 42 1 -0.000000240 -0.000000651 -0.000000651 43 1 -0.000000704 -0.000000814 -0.000000985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003290 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000070 RMS 0.000000015 Search for a local minimum. Step number 61 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 61 DE= 2.50D-11 DEPred=-2.44D-12 R=-1.02D+01 Trust test=-1.02D+01 RLast= 6.44D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00105 0.00380 0.00548 0.00636 0.01118 Eigenvalues --- 0.01183 0.01369 0.01514 0.01610 0.01840 Eigenvalues --- 0.01853 0.01880 0.01935 0.02072 0.02119 Eigenvalues --- 0.02122 0.02155 0.02183 0.02188 0.02225 Eigenvalues --- 0.02227 0.02238 0.02251 0.02254 0.02260 Eigenvalues --- 0.02306 0.02362 0.02469 0.02492 0.02523 Eigenvalues --- 0.02630 0.03557 0.03673 0.04750 0.05350 Eigenvalues --- 0.05566 0.06446 0.06487 0.07045 0.07490 Eigenvalues --- 0.07939 0.08220 0.09267 0.12139 0.12804 Eigenvalues --- 0.15566 0.15689 0.15894 0.15982 0.15992 Eigenvalues --- 0.16002 0.16010 0.16022 0.16057 0.16129 Eigenvalues --- 0.16148 0.16833 0.19847 0.21804 0.22052 Eigenvalues --- 0.22676 0.23015 0.23348 0.23640 0.23783 Eigenvalues --- 0.23969 0.24299 0.24856 0.24921 0.25011 Eigenvalues --- 0.25232 0.25792 0.25817 0.26019 0.26870 Eigenvalues --- 0.28126 0.29376 0.33089 0.33729 0.34853 Eigenvalues --- 0.34895 0.35413 0.35512 0.35804 0.35863 Eigenvalues --- 0.35876 0.35911 0.35953 0.36088 0.36234 Eigenvalues --- 0.36347 0.36463 0.36972 0.38731 0.40800 Eigenvalues --- 0.41153 0.41436 0.42220 0.42355 0.42975 Eigenvalues --- 0.43901 0.45188 0.45236 0.46232 0.46571 Eigenvalues --- 0.46970 0.47269 0.47418 0.48309 0.49951 Eigenvalues --- 0.50310 0.52169 0.52400 0.52645 0.53721 Eigenvalues --- 0.54413 0.54661 0.55610 0.56605 0.57226 Eigenvalues --- 0.60890 0.67304 1.28782 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-4.76961237D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04712184D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002683 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 -0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91886 -0.00000 0.00000 0.00000 0.00000 2.91886 R19 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 -0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 -0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 -0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 -0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 -0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13431 D5 -2.85222 0.00000 0.00000 -0.00000 -0.00000 -2.85222 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09301 D46 -3.03093 0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90183 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00000 0.00000 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07770 0.00000 0.00000 0.00004 0.00004 -3.07766 D80 0.06457 0.00000 0.00000 0.00004 0.00004 0.06461 D81 0.07531 0.00000 0.00000 0.00004 0.00004 0.07535 D82 -3.06561 0.00000 0.00000 0.00004 0.00004 -3.06556 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 -0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.481650D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233966 5.336064 7.763113 2 9 0 -0.209399 7.358287 1.454099 3 9 0 3.029558 10.099841 4.840815 4 8 0 2.783125 5.893664 5.091162 5 1 0 1.838037 5.707574 5.036009 6 7 0 4.851964 6.240107 1.504169 7 7 0 4.808767 8.241230 2.550052 8 7 0 4.710838 7.232899 3.444444 9 7 0 1.916307 7.709221 8.767770 10 7 0 -0.156710 9.187807 15.911227 11 6 0 4.895028 7.593324 1.406767 12 6 0 4.725916 6.052018 2.801496 13 6 0 4.463368 7.507976 4.834623 14 6 0 2.973941 7.286568 5.178664 15 6 0 2.074390 8.054482 4.161651 16 6 0 1.282075 7.344790 3.260261 17 6 0 0.549357 8.050815 2.323637 18 6 0 0.525409 9.443975 2.303929 19 6 0 1.347048 10.131593 3.171367 20 6 0 2.119887 9.440133 4.055791 21 6 0 2.621982 7.813804 6.505053 22 6 0 2.249853 7.098283 7.625129 23 6 0 1.780202 5.496557 9.376802 24 6 0 1.658574 6.838350 9.749277 25 6 0 1.271825 7.320941 11.080665 26 6 0 1.069426 6.441031 12.146919 27 6 0 0.701845 6.917131 13.391366 28 6 0 0.532261 8.290731 13.584712 29 6 0 0.734572 9.179568 12.524840 30 6 0 1.101594 8.693338 11.284912 31 6 0 0.152073 8.786245 14.868941 32 1 0 4.999128 8.114552 0.469854 33 1 0 4.645931 5.110875 3.316839 34 1 0 1.267079 6.266252 3.226285 35 1 0 -0.180082 9.936464 1.642539 36 1 0 2.637969 8.887359 6.627331 37 1 0 1.614050 4.623523 9.985536 38 1 0 1.201951 5.376803 12.016281 39 1 0 0.547070 6.233943 14.213269 40 1 0 0.602729 10.240433 12.678915 41 1 0 1.259833 9.370013 10.458554 42 1 0 4.745252 8.537390 5.020327 43 1 0 5.057009 6.840053 5.455607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061379 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780624 4.443752 4.555198 0.964812 0.000000 6 N 6.844384 5.183650 5.417741 4.155315 4.673462 7 N 6.499661 5.211784 3.444940 4.008932 4.628675 8 N 5.327643 5.309042 3.604984 2.867283 3.621144 9 N 2.596559 7.624406 4.730261 4.191070 4.235417 10 N 9.324324 14.572525 11.555870 11.686223 11.591437 11 C 7.251180 5.110055 4.642768 4.574249 5.106138 12 C 5.598218 5.280071 4.839558 3.007006 3.667633 13 C 4.273581 5.769324 2.962029 2.344149 3.189728 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515063 3.609878 2.357350 2.456711 2.515620 16 C 5.021628 2.342412 3.625211 2.776890 2.478478 17 C 6.308381 1.345883 4.084861 4.159593 3.808994 18 C 7.042498 2.369018 3.624460 5.046846 4.811231 19 C 6.698347 3.614244 2.370423 4.869083 4.825962 20 C 5.531784 4.065520 1.370758 3.753575 3.869401 21 C 2.805792 5.808300 2.856881 2.389977 2.684933 22 C 1.767684 6.648093 4.167697 2.855954 2.967694 23 C 1.683940 8.378172 6.582271 4.419305 4.346304 24 C 2.555932 8.518781 6.050613 4.884166 4.850335 25 C 3.983919 9.739928 7.053201 6.339976 6.281832 26 C 4.668497 10.808013 8.402867 7.281489 7.189837 27 C 6.043542 11.980122 9.415934 8.618155 8.518565 28 C 6.746619 12.188982 9.271737 9.107837 9.025412 29 C 6.300377 11.259194 8.072057 8.381724 8.327962 30 C 4.995661 10.007294 6.871803 7.002018 6.964619 31 C 8.168894 13.495470 10.515169 10.530642 10.440653 32 H 8.279960 5.354384 5.189015 5.585651 6.052752 33 H 5.063363 5.665235 5.461222 2.689058 3.346023 34 H 4.731060 2.552091 4.517681 2.432074 1.978185 35 H 8.028246 2.585220 4.534032 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142719 7.646037 5.189883 5.071800 38 H 4.376775 10.838721 8.782628 7.122116 7.016995 39 H 6.727282 12.830931 10.437950 9.398327 9.282551 40 H 7.132943 11.617349 8.206404 9.012353 8.971443 41 H 4.948443 9.342692 5.934944 6.573759 6.569001 42 H 4.906926 6.217462 2.327463 3.293060 4.057093 43 H 3.944127 6.634431 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799754 14.336606 13 C 3.584748 2.424092 1.438577 4.690167 12.118503 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179457 2.853111 4.621745 12.013108 16 C 4.128958 3.707500 3.435529 5.555873 12.865215 17 C 4.739475 4.269672 4.386698 6.596370 13.653347 18 C 5.442745 4.455820 4.869030 6.835584 13.626792 19 C 5.496149 3.992869 4.448829 6.124678 12.862973 20 C 4.920893 3.306765 3.458129 5.023968 12.074682 21 C 5.697209 4.539466 3.750746 2.372510 9.903794 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483333 7.956755 6.840788 2.298984 7.750849 24 C 8.862135 7.982520 7.015903 1.337236 6.839944 25 C 10.280802 9.280531 8.375347 2.432201 5.372172 26 C 11.296729 10.455776 9.466784 3.707312 4.818527 27 C 12.609017 11.668510 10.729072 4.845613 3.498969 28 C 12.992475 11.834470 11.018373 5.045460 2.586909 29 C 12.126357 10.815541 10.102168 4.204045 3.501724 30 C 10.758557 9.499753 8.753996 2.822808 4.819816 31 C 14.394059 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861348 16.314734 33 H 2.145550 3.227011 2.126848 6.626832 14.082094 34 H 3.977156 4.111129 3.583501 5.762961 13.094672 35 H 6.245294 5.346589 5.871731 7.753991 14.288334 36 H 6.177095 4.664123 4.143041 2.547604 9.700064 37 H 9.221227 8.864561 7.693167 3.331043 7.686488 38 H 11.161200 10.527277 9.446363 4.062426 5.616076 39 H 13.418397 12.578628 11.588894 5.805576 3.479034 40 H 12.606885 11.148158 10.545011 4.840410 3.483190 41 H 10.143014 8.741480 8.103976 2.459256 5.636616 42 H 4.201460 2.488775 2.046042 4.767822 11.960936 43 H 4.001980 3.235300 2.078205 4.646491 11.916996 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244041 3.200696 1.544597 0.000000 15 C 3.969642 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706989 3.553290 2.558529 1.394249 17 C 4.464841 4.654802 4.681795 3.822807 2.388312 18 C 4.829429 5.421919 5.065573 4.349001 2.789473 19 C 4.705825 5.310036 4.400141 3.843200 2.413313 20 C 4.257868 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522047 3.585307 2.558310 3.597331 23 C 8.810224 7.226370 5.645935 4.717364 5.816127 24 C 8.980095 7.635350 5.698166 4.777196 5.733537 25 C 10.333737 9.060108 7.016693 6.142638 7.003924 26 C 11.459227 10.042817 8.131845 7.273149 8.208391 27 C 12.714977 11.361642 9.365683 8.529208 9.400270 28 C 12.954631 11.784580 9.624467 8.810891 9.551338 29 C 11.976524 10.966121 8.708478 7.909774 8.544229 30 C 10.638511 9.595865 7.369724 6.539950 7.217708 31 C 14.323018 13.191636 10.995853 10.203600 10.903066 32 H 1.077182 3.124939 4.439164 5.192285 4.710315 33 H 3.142129 1.075976 2.843078 3.315959 3.998920 34 H 4.270103 3.491403 3.787466 2.786791 2.173575 35 H 5.594876 6.364033 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906645 2.184959 2.662871 37 H 9.652970 7.958313 6.555196 5.661019 6.775030 38 H 11.450484 9.888706 8.170371 7.317115 8.344239 39 H 13.592614 12.154193 10.243025 9.413916 10.328702 40 H 12.348779 11.493776 9.159900 8.402484 8.915601 41 H 9.914944 9.036225 6.734866 5.929262 6.484220 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672921 4.970163 4.255710 2.982605 22 C 4.477660 5.648436 6.065571 5.463701 4.270987 23 C 6.409070 7.601734 8.196471 7.757488 6.631768 24 C 6.519629 7.605298 7.969099 7.362840 6.276772 25 C 7.820448 8.817041 9.060657 8.394190 7.386410 26 C 8.935026 9.967886 10.305245 9.708649 8.692781 27 C 10.156715 11.126685 11.373096 10.733007 9.773912 28 C 10.394774 11.263643 11.339580 10.606150 9.728413 29 C 9.460370 10.265132 10.226469 9.421727 8.585557 30 C 8.139175 9.001236 9.030697 8.243691 7.338584 31 C 11.752283 12.573120 12.587753 11.835167 11.010181 32 H 4.711198 4.820895 5.014515 4.970343 4.786035 33 H 4.038453 5.139223 6.064688 6.009276 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262564 8.460768 9.133946 8.766016 7.656206 38 H 8.974814 10.075891 10.551274 10.042988 8.984580 39 H 11.033703 12.027650 12.334388 11.736918 10.766976 40 H 9.877110 10.584377 10.405798 9.537260 8.792071 41 H 7.477797 8.271755 8.187964 7.327394 6.460649 42 H 4.063708 5.011430 5.099783 4.184248 2.939016 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547542 1.468014 0.000000 26 C 6.010457 4.719319 3.011774 2.500729 1.397178 27 C 7.205016 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203005 4.253064 2.785264 29 C 6.454879 5.534888 4.956617 3.746843 2.414286 30 C 5.092367 4.154119 3.784283 2.471717 1.397916 31 C 8.775005 7.728047 6.605788 5.681092 4.213312 32 H 6.493450 7.732353 9.825941 9.944631 11.274392 33 H 4.644018 5.315294 6.714486 7.299639 8.749057 34 H 3.870530 4.583443 6.219694 6.559725 7.924878 35 H 6.000108 7.053456 9.130953 8.871198 9.900870 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931295 38 H 6.191050 4.831543 2.704730 2.735678 2.158687 39 H 8.137433 6.859310 5.045370 4.639825 3.394118 40 H 6.934153 6.174696 5.898707 4.612131 3.394926 41 H 4.461772 3.764199 4.055198 2.659209 2.141463 42 H 2.690030 3.883689 6.084165 5.897227 7.090285 43 H 2.824691 3.557195 5.283769 5.475853 6.797069 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433707 13.669891 13.855809 12.831343 11.510483 33 H 9.619305 10.968796 11.509257 10.800013 9.427967 34 H 8.924535 10.201569 10.579957 9.758796 8.417814 35 H 11.140975 12.162610 12.076066 10.946869 9.806294 36 H 6.237844 7.306336 7.293499 6.203944 4.908274 37 H 2.876026 4.206238 5.250976 5.289527 4.302835 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288229 9.436560 9.547713 8.533209 7.248833 43 H 7.799596 9.052605 9.415952 8.609927 7.284282 31 32 33 34 35 31 C 0.000000 32 H 15.207854 0.000000 33 H 12.928812 4.153570 0.000000 34 H 11.964324 4.994228 3.572078 0.000000 35 H 13.280476 5.614158 7.027090 4.251232 0.000000 36 H 8.608952 6.639791 5.408614 4.507400 5.821527 37 H 6.581283 10.686171 7.341753 6.964656 10.052455 38 H 4.567735 12.459286 9.360129 8.835123 11.415562 39 H 2.664615 14.568423 11.695903 11.010598 13.124810 40 H 2.667203 13.149481 11.415267 10.275587 11.068278 41 H 4.584696 10.739303 8.978308 7.870140 8.950773 42 H 10.869886 4.577122 3.827890 4.524858 6.133985 43 H 10.791521 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589912 2.204809 0.000000 39 H 8.304151 4.648185 2.447511 0.000000 40 H 6.526460 6.310843 4.945002 4.290606 0.000000 41 H 4.100059 4.783136 4.286676 4.943769 2.473746 42 H 2.673122 7.055217 8.455038 10.365364 8.872137 43 H 3.378779 6.106327 7.748872 9.869324 9.142175 41 42 43 41 H 0.000000 42 H 6.512735 0.000000 43 H 6.771168 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356218 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708087357 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7355965449 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1997 772. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2364 1507. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000514 -0.000000128 -0.000000315 2 9 -0.000001749 0.000001565 0.000000673 3 9 0.000000245 -0.000000040 0.000000078 4 8 -0.000001151 0.000000066 -0.000000440 5 1 -0.000001244 0.000000361 -0.000000156 6 7 -0.000002095 -0.000000194 -0.000001009 7 7 -0.000001082 -0.000000319 -0.000000699 8 7 -0.000001171 -0.000000400 -0.000000841 9 7 0.000000598 -0.000000162 0.000000130 10 7 0.000003291 -0.000000421 0.000000913 11 6 -0.000001692 -0.000000243 -0.000000817 12 6 -0.000001798 -0.000000340 -0.000000981 13 6 -0.000000648 -0.000000512 -0.000000714 14 6 -0.000000650 -0.000000071 -0.000000321 15 6 -0.000000659 0.000000383 0.000000098 16 6 -0.000001168 0.000000794 0.000000261 17 6 -0.000001215 0.000001208 0.000000575 18 6 -0.000000761 0.000001201 0.000000739 19 6 -0.000000259 0.000000848 0.000000577 20 6 -0.000000178 0.000000383 0.000000298 21 6 -0.000000045 -0.000000061 -0.000000099 22 6 0.000000018 -0.000000182 -0.000000091 23 6 0.000000005 -0.000000205 -0.000000182 24 6 0.000000639 -0.000000202 0.000000040 25 6 0.000001157 -0.000000256 0.000000215 26 6 0.000001186 -0.000000331 0.000000175 27 6 0.000001720 -0.000000405 0.000000337 28 6 0.000002269 -0.000000340 0.000000592 29 6 0.000002281 -0.000000255 0.000000638 30 6 0.000001717 -0.000000232 0.000000464 31 6 0.000002834 -0.000000363 0.000000809 32 1 -0.000001770 -0.000000116 -0.000000784 33 1 -0.000001956 -0.000000383 -0.000001099 34 1 -0.000001582 0.000000814 0.000000088 35 1 -0.000000767 0.000001548 0.000001035 36 1 0.000000366 -0.000000130 0.000000035 37 1 -0.000000111 -0.000000216 -0.000000254 38 1 0.000000759 -0.000000353 -0.000000007 39 1 0.000001734 -0.000000432 0.000000307 40 1 0.000002685 -0.000000233 0.000000839 41 1 0.000001711 -0.000000167 0.000000525 42 1 -0.000000242 -0.000000651 -0.000000656 43 1 -0.000000707 -0.000000825 -0.000000975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003291 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000066 RMS 0.000000014 Search for a local minimum. Step number 62 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 62 DE= -7.73D-12 DEPred=-4.48D-12 R= 1.72D+00 Trust test= 1.72D+00 RLast= 8.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00103 0.00374 0.00547 0.00636 0.01121 Eigenvalues --- 0.01185 0.01372 0.01514 0.01610 0.01840 Eigenvalues --- 0.01848 0.01879 0.01942 0.02071 0.02119 Eigenvalues --- 0.02122 0.02154 0.02183 0.02188 0.02225 Eigenvalues --- 0.02227 0.02238 0.02252 0.02254 0.02260 Eigenvalues --- 0.02306 0.02362 0.02470 0.02492 0.02523 Eigenvalues --- 0.02630 0.03558 0.03674 0.04747 0.05350 Eigenvalues --- 0.05566 0.06449 0.06487 0.07045 0.07492 Eigenvalues --- 0.07939 0.08219 0.09270 0.12135 0.12803 Eigenvalues --- 0.15559 0.15688 0.15896 0.15982 0.15992 Eigenvalues --- 0.16002 0.16010 0.16022 0.16058 0.16130 Eigenvalues --- 0.16147 0.16831 0.19853 0.21817 0.22052 Eigenvalues --- 0.22684 0.23015 0.23354 0.23640 0.23782 Eigenvalues --- 0.23968 0.24297 0.24853 0.24922 0.25012 Eigenvalues --- 0.25234 0.25786 0.25817 0.26022 0.26872 Eigenvalues --- 0.28129 0.29389 0.33091 0.33728 0.34857 Eigenvalues --- 0.34894 0.35413 0.35513 0.35804 0.35864 Eigenvalues --- 0.35876 0.35912 0.35953 0.36088 0.36235 Eigenvalues --- 0.36349 0.36463 0.36979 0.38744 0.40799 Eigenvalues --- 0.41161 0.41461 0.42222 0.42354 0.42975 Eigenvalues --- 0.43905 0.45190 0.45242 0.46233 0.46576 Eigenvalues --- 0.46971 0.47269 0.47420 0.48314 0.49956 Eigenvalues --- 0.50305 0.52166 0.52398 0.52645 0.53713 Eigenvalues --- 0.54411 0.54665 0.55615 0.56621 0.57227 Eigenvalues --- 0.60903 0.67329 1.28782 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-3.83829328D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02799404D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002477 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 -0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 -0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 -0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 -0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 -0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 -0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 -0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 -0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 -0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 -0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 -0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 -0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 -0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 -0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85222 -0.00000 0.00000 -0.00000 -0.00000 -2.85223 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09301 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90183 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 -0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 -0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00000 -0.00000 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07766 -0.00000 0.00000 -0.00004 -0.00004 -3.07770 D80 0.06461 -0.00000 0.00000 -0.00004 -0.00004 0.06458 D81 0.07535 -0.00000 0.00000 -0.00004 -0.00004 0.07531 D82 -3.06556 -0.00000 0.00000 -0.00004 -0.00004 -3.06560 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00000 -0.00000 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 -0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 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=-3.673971D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233980 5.336064 7.763115 2 9 0 -0.209404 7.358268 1.454108 3 9 0 3.029548 10.099841 4.840812 4 8 0 2.783137 5.893664 5.091164 5 1 0 1.838050 5.707569 5.036013 6 7 0 4.851968 6.240116 1.504166 7 7 0 4.808761 8.241240 2.550049 8 7 0 4.710840 7.232909 3.444442 9 7 0 1.916311 7.709220 8.767771 10 7 0 -0.156717 9.187810 15.911223 11 6 0 4.895022 7.593334 1.406763 12 6 0 4.725923 6.052027 2.801494 13 6 0 4.463371 7.507985 4.834620 14 6 0 2.973946 7.286569 5.178664 15 6 0 2.074389 8.054477 4.161653 16 6 0 1.282075 7.344780 3.260265 17 6 0 0.549351 8.050801 2.323643 18 6 0 0.525395 9.443960 2.303934 19 6 0 1.347033 10.131584 3.171369 20 6 0 2.119878 9.440129 4.055791 21 6 0 2.621986 7.813804 6.505054 22 6 0 2.249860 7.098282 7.625131 23 6 0 1.780212 5.496556 9.376804 24 6 0 1.658579 6.838349 9.749277 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069384 6.441028 12.146908 27 6 0 0.701800 6.917129 13.391354 28 6 0 0.532258 8.290732 13.584710 29 6 0 0.734613 9.179572 12.524848 30 6 0 1.101637 8.693342 11.284921 31 6 0 0.152068 8.786248 14.868938 32 1 0 4.999116 8.114562 0.469850 33 1 0 4.645946 5.110884 3.316837 34 1 0 1.267084 6.266242 3.226290 35 1 0 -0.180101 9.936445 1.642546 36 1 0 2.637968 8.887359 6.627330 37 1 0 1.614066 4.623521 9.985538 38 1 0 1.201873 5.376797 12.016263 39 1 0 0.546990 6.233939 14.213248 40 1 0 0.602803 10.240440 12.678930 41 1 0 1.259910 9.370019 10.458571 42 1 0 4.745250 8.537400 5.020324 43 1 0 5.057016 6.840065 5.455604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061375 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443751 4.555198 0.964812 0.000000 6 N 6.844385 5.183652 5.417739 4.155315 4.673462 7 N 6.499662 5.211785 3.444937 4.008931 4.628674 8 N 5.327645 5.309044 3.604982 2.867283 3.621144 9 N 2.596559 7.624401 4.730261 4.191070 4.235416 10 N 9.324325 14.572515 11.555868 11.686224 11.591435 11 C 7.251181 5.110055 4.642765 4.574248 5.106138 12 C 5.598221 5.280073 4.839556 3.007007 3.667634 13 C 4.273583 5.769325 2.962028 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408633 1.950346 15 C 4.515061 3.609878 2.357350 2.456711 2.515620 16 C 5.021625 2.342412 3.625211 2.776889 2.478477 17 C 6.308378 1.345883 4.084860 4.159592 3.808993 18 C 7.042495 2.369018 3.624460 5.046845 4.811230 19 C 6.698345 3.614244 2.370423 4.869083 4.825961 20 C 5.531783 4.065520 1.370758 3.753574 3.869401 21 C 2.805791 5.808299 2.856881 2.389977 2.684933 22 C 1.767684 6.648089 4.167697 2.855955 2.967693 23 C 1.683940 8.378166 6.582271 4.419306 4.346302 24 C 2.555932 8.518774 6.050613 4.884166 4.850334 25 C 3.983919 9.739920 7.053200 6.339976 6.281831 26 C 4.668498 10.807988 8.402868 7.281489 7.189829 27 C 6.043543 11.980098 9.415935 8.618155 8.518558 28 C 6.746620 12.188973 9.271735 9.107838 9.025411 29 C 6.300378 11.259201 8.072052 8.381724 8.327967 30 C 4.995661 10.007304 6.871799 7.002018 6.964625 31 C 8.168895 13.495461 10.515166 10.530642 10.440652 32 H 8.279961 5.354384 5.189011 5.585651 6.052751 33 H 5.063366 5.665238 5.461221 2.689059 3.346024 34 H 4.731057 2.552091 4.517681 2.432074 1.978185 35 H 8.028241 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142712 7.646036 5.189883 5.071797 38 H 4.376776 10.838683 8.782632 7.122116 7.016981 39 H 6.727282 12.830897 10.437952 9.398328 9.282540 40 H 7.132944 11.617368 8.206397 9.012354 8.971452 41 H 4.948443 9.342719 5.934937 6.573761 6.569013 42 H 4.906927 6.217463 2.327462 3.293060 4.057093 43 H 3.944130 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799755 14.336608 13 C 3.584748 2.424092 1.438577 4.690169 12.118505 14 C 4.257224 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179455 2.853111 4.621743 12.013104 16 C 4.128959 3.707500 3.435530 5.555869 12.865209 17 C 4.739476 4.269672 4.386699 6.596365 13.653339 18 C 5.442745 4.455820 4.869030 6.835580 13.626782 19 C 5.496148 3.992868 4.448829 6.124674 12.862965 20 C 4.920892 3.306763 3.458128 5.023966 12.074677 21 C 5.697208 4.539465 3.750746 2.372510 9.903793 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483336 7.956757 6.840791 2.298984 7.750851 24 C 8.862137 7.982521 7.015906 1.337236 6.839945 25 C 10.280803 9.280531 8.375349 2.432201 5.372172 26 C 11.296737 10.455784 9.466795 3.707313 4.818527 27 C 12.609023 11.668517 10.729081 4.845613 3.498969 28 C 12.992476 11.834469 11.018374 5.045460 2.586909 29 C 12.126353 10.815533 10.102161 4.204043 3.501724 30 C 10.758552 9.499745 8.753989 2.822806 4.819816 31 C 14.394060 13.180927 12.398160 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314732 33 H 2.145550 3.227011 2.126848 6.626834 14.082097 34 H 3.977158 4.111130 3.583503 5.762958 13.094667 35 H 6.245295 5.346589 5.871732 7.753986 14.288322 36 H 6.177095 4.664122 4.143041 2.547604 9.700062 37 H 9.221228 8.864562 7.693169 3.331043 7.686491 38 H 11.161213 10.527292 9.446381 4.062428 5.616076 39 H 13.418406 12.578639 11.588908 5.805577 3.479034 40 H 12.606877 11.148144 10.544999 4.840408 3.483191 41 H 10.143005 8.741465 8.103961 2.459253 5.636616 42 H 4.201460 2.488776 2.046042 4.767822 11.960936 43 H 4.001980 3.235301 2.078205 4.646494 11.917000 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706990 3.553291 2.558529 1.394249 17 C 4.464841 4.654803 4.681796 3.822807 2.388312 18 C 4.829429 5.421920 5.065573 4.349001 2.789473 19 C 4.705823 5.310037 4.400141 3.843200 2.413313 20 C 4.257866 4.454656 3.135557 2.574508 1.390433 21 C 5.586400 4.609421 2.504910 1.470089 2.418535 22 C 6.775696 5.522048 3.585308 2.558310 3.597329 23 C 8.810225 7.226373 5.645938 4.717364 5.816124 24 C 8.980095 7.635352 5.698169 4.777196 5.733534 25 C 10.333737 9.060110 7.016695 6.142638 7.003921 26 C 11.459234 10.042827 8.131857 7.273151 8.208383 27 C 12.714983 11.361651 9.365694 8.529209 9.400263 28 C 12.954631 11.784582 9.624469 8.810890 9.551334 29 C 11.976518 10.966117 8.708470 7.909772 8.544230 30 C 10.638505 9.595860 7.369715 6.539948 7.217710 31 C 14.323017 13.191638 10.995855 10.203600 10.903062 32 H 1.077182 3.124939 4.439164 5.192284 4.710313 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270104 3.491405 3.787467 2.786791 2.173575 35 H 5.594876 6.364034 6.135845 5.428994 3.869163 36 H 5.832934 5.199586 2.906644 2.184959 2.662870 37 H 9.652971 7.958315 6.555198 5.661019 6.775027 38 H 11.450497 9.888723 8.170393 7.317119 8.344229 39 H 13.592623 12.154206 10.243041 9.413918 10.328692 40 H 12.348768 11.493767 9.159886 8.402480 8.915605 41 H 9.914933 9.036214 6.734847 5.929259 6.484228 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541750 4.672920 4.970161 4.255709 2.982605 22 C 4.477658 5.648433 6.065568 5.463699 4.270986 23 C 6.409065 7.601728 8.196466 7.757484 6.631765 24 C 6.519625 7.605292 7.969093 7.362835 6.276770 25 C 7.820443 8.817035 9.060649 8.394185 7.386406 26 C 8.935011 9.967865 10.305225 9.708636 8.692774 27 C 10.156700 11.126665 11.373076 10.732993 9.773904 28 C 10.394768 11.263635 11.339571 10.606143 9.728409 29 C 9.460374 10.265137 10.226473 9.421728 8.585556 30 C 8.139181 9.001243 9.030703 8.243694 7.338584 31 C 11.752278 12.573112 12.587743 11.835160 11.010176 32 H 4.711197 4.820895 5.014514 4.970341 4.786033 33 H 4.038455 5.139225 6.064690 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893363 2.680818 37 H 7.262559 8.460762 9.133941 8.766012 7.656204 38 H 8.974791 10.075860 10.551244 10.042969 8.984570 39 H 11.033683 12.027622 12.334361 11.736900 10.766966 40 H 9.877121 10.584392 10.405812 9.537267 8.792073 41 H 7.477813 8.271777 8.187984 7.327407 6.460655 42 H 4.063709 5.011431 5.099785 4.184249 2.939017 43 H 4.395956 5.620863 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719320 3.011774 2.500730 1.397178 27 C 7.205017 5.973160 4.392905 3.766477 2.413976 28 C 7.397023 6.315748 5.203007 4.253064 2.785265 29 C 6.454876 5.534887 4.956618 3.746843 2.414286 30 C 5.092365 4.154118 3.784285 2.471717 1.397916 31 C 8.775004 7.728047 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825941 9.944631 11.274392 33 H 4.644019 5.315296 6.714490 7.299643 8.749060 34 H 3.870529 4.583441 6.219689 6.559721 7.924873 35 H 6.000106 7.053452 9.130946 8.871191 9.900861 36 H 1.080614 2.084953 4.448921 3.860596 4.914488 37 H 4.827792 3.478534 1.077196 2.227838 2.931297 38 H 6.191054 4.831545 2.704729 2.735678 2.158688 39 H 8.137435 6.859311 5.045370 4.639825 3.394118 40 H 6.934149 6.174694 5.898709 4.612131 3.394926 41 H 4.461766 3.764197 4.055200 2.659209 2.141463 42 H 2.690030 3.883690 6.084168 5.897229 7.090287 43 H 2.824692 3.557197 5.283774 5.475857 6.797074 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433712 13.669895 13.855807 12.831337 11.510477 33 H 9.619316 10.968806 11.509260 10.800010 9.427963 34 H 8.924520 10.201555 10.579952 9.758801 8.417821 35 H 11.140950 12.162586 12.076055 10.946874 9.806301 36 H 6.237847 7.306338 7.293498 6.203939 4.908269 37 H 2.876027 4.206239 5.250979 5.289531 4.302838 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288243 9.436573 9.547714 8.533198 7.248821 43 H 7.799615 9.052623 9.415956 8.609917 7.284271 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928816 4.153570 0.000000 34 H 11.964319 4.994228 3.572080 0.000000 35 H 13.280464 5.614157 7.027091 4.251232 0.000000 36 H 8.608950 6.639789 5.408614 4.507400 5.821526 37 H 6.581286 10.686171 7.341757 6.964651 10.052448 38 H 4.567735 12.459296 9.360147 8.835099 11.415526 39 H 2.664615 14.568430 11.695917 11.010578 13.124777 40 H 2.667203 13.149470 11.415259 10.275599 11.068294 41 H 4.584696 10.739292 8.978299 7.870157 8.950797 42 H 10.869887 4.577122 3.827890 4.524860 6.133987 43 H 10.791525 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589917 2.204806 0.000000 39 H 8.304154 4.648186 2.447511 0.000000 40 H 6.526453 6.310847 4.945001 4.290606 0.000000 41 H 4.100050 4.783140 4.286676 4.943769 2.473745 42 H 2.673121 7.055219 8.455063 10.365383 8.872117 43 H 3.378780 6.106331 7.748905 9.869350 9.142156 41 42 43 41 H 0.000000 42 H 6.512710 0.000000 43 H 6.771143 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356216 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709531073 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357409155 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2783 87. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3194 998. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000557 -0.000000162 -0.000000355 2 9 -0.000001723 0.000001602 0.000000710 3 9 0.000000262 -0.000000001 0.000000084 4 8 -0.000001144 0.000000005 -0.000000404 5 1 -0.000001217 0.000000380 -0.000000155 6 7 -0.000002147 -0.000000223 -0.000000983 7 7 -0.000001119 -0.000000340 -0.000000724 8 7 -0.000001172 -0.000000437 -0.000000793 9 7 0.000000607 -0.000000175 0.000000067 10 7 0.000003290 -0.000000412 0.000000931 11 6 -0.000001625 -0.000000184 -0.000000829 12 6 -0.000001775 -0.000000340 -0.000001014 13 6 -0.000000652 -0.000000535 -0.000000714 14 6 -0.000000614 -0.000000042 -0.000000265 15 6 -0.000000689 0.000000442 0.000000071 16 6 -0.000001221 0.000000816 0.000000208 17 6 -0.000001238 0.000001180 0.000000530 18 6 -0.000000730 0.000001210 0.000000761 19 6 -0.000000220 0.000000748 0.000000614 20 6 -0.000000248 0.000000430 0.000000241 21 6 -0.000000044 -0.000000139 -0.000000094 22 6 0.000000078 -0.000000074 -0.000000105 23 6 0.000000022 -0.000000197 -0.000000145 24 6 0.000000560 -0.000000217 0.000000043 25 6 0.000001183 -0.000000264 0.000000255 26 6 0.000001184 -0.000000328 0.000000179 27 6 0.000001742 -0.000000352 0.000000360 28 6 0.000002269 -0.000000336 0.000000592 29 6 0.000002246 -0.000000277 0.000000654 30 6 0.000001711 -0.000000213 0.000000487 31 6 0.000002843 -0.000000398 0.000000746 32 1 -0.000001768 -0.000000115 -0.000000789 33 1 -0.000001964 -0.000000380 -0.000001087 34 1 -0.000001579 0.000000826 0.000000095 35 1 -0.000000773 0.000001543 0.000001029 36 1 0.000000374 -0.000000129 0.000000030 37 1 -0.000000109 -0.000000237 -0.000000226 38 1 0.000000783 -0.000000367 -0.000000015 39 1 0.000001744 -0.000000428 0.000000304 40 1 0.000002678 -0.000000247 0.000000834 41 1 0.000001694 -0.000000170 0.000000511 42 1 -0.000000239 -0.000000650 -0.000000650 43 1 -0.000000705 -0.000000812 -0.000000985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003290 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000015 Search for a local minimum. Step number 63 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 63 DE= -1.96D-11 DEPred=-3.67D-12 R= 5.32D+00 Trust test= 5.32D+00 RLast= 7.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00105 0.00381 0.00547 0.00636 0.01117 Eigenvalues --- 0.01183 0.01369 0.01514 0.01610 0.01840 Eigenvalues --- 0.01853 0.01880 0.01934 0.02072 0.02119 Eigenvalues --- 0.02122 0.02156 0.02183 0.02188 0.02225 Eigenvalues --- 0.02227 0.02238 0.02251 0.02254 0.02260 Eigenvalues --- 0.02306 0.02362 0.02470 0.02492 0.02523 Eigenvalues --- 0.02631 0.03558 0.03672 0.04751 0.05352 Eigenvalues --- 0.05566 0.06447 0.06488 0.07046 0.07490 Eigenvalues --- 0.07940 0.08220 0.09268 0.12139 0.12804 Eigenvalues --- 0.15559 0.15683 0.15894 0.15982 0.15991 Eigenvalues --- 0.16002 0.16010 0.16022 0.16057 0.16130 Eigenvalues --- 0.16147 0.16824 0.19845 0.21804 0.22052 Eigenvalues --- 0.22676 0.23016 0.23350 0.23639 0.23780 Eigenvalues --- 0.23969 0.24299 0.24855 0.24923 0.25012 Eigenvalues --- 0.25233 0.25790 0.25819 0.26025 0.26881 Eigenvalues --- 0.28136 0.29386 0.33093 0.33735 0.34854 Eigenvalues --- 0.34895 0.35412 0.35513 0.35804 0.35863 Eigenvalues --- 0.35876 0.35911 0.35954 0.36089 0.36236 Eigenvalues --- 0.36349 0.36465 0.36979 0.38719 0.40803 Eigenvalues --- 0.41153 0.41443 0.42228 0.42357 0.42975 Eigenvalues --- 0.43904 0.45191 0.45236 0.46234 0.46574 Eigenvalues --- 0.46971 0.47269 0.47423 0.48321 0.49966 Eigenvalues --- 0.50308 0.52165 0.52402 0.52645 0.53709 Eigenvalues --- 0.54409 0.54663 0.55609 0.56634 0.57231 Eigenvalues --- 0.60899 0.67313 1.28779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-4.85765156D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04756448D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002697 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91886 -0.00000 0.00000 0.00000 0.00000 2.91886 R19 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 -0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 -0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 -0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 -0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 -0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 -0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13431 D5 -2.85223 0.00000 0.00000 0.00000 0.00000 -2.85222 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90183 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00000 0.00000 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07770 0.00000 0.00000 0.00004 0.00004 -3.07765 D80 0.06458 0.00000 0.00000 0.00004 0.00004 0.06462 D81 0.07531 0.00000 0.00000 0.00004 0.00004 0.07535 D82 -3.06560 0.00000 0.00000 0.00004 0.00004 -3.06556 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 -0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.554620D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233965 5.336064 7.763113 2 9 0 -0.209399 7.358289 1.454099 3 9 0 3.029559 10.099840 4.840815 4 8 0 2.783124 5.893664 5.091162 5 1 0 1.838036 5.707574 5.036009 6 7 0 4.851964 6.240106 1.504169 7 7 0 4.808768 8.241229 2.550053 8 7 0 4.710838 7.232898 3.444445 9 7 0 1.916307 7.709221 8.767770 10 7 0 -0.156710 9.187806 15.911228 11 6 0 4.895029 7.593323 1.406767 12 6 0 4.725915 6.052017 2.801496 13 6 0 4.463368 7.507975 4.834623 14 6 0 2.973941 7.286568 5.178663 15 6 0 2.074390 8.054483 4.161651 16 6 0 1.282075 7.344791 3.260261 17 6 0 0.549358 8.050816 2.323637 18 6 0 0.525410 9.443976 2.303929 19 6 0 1.347050 10.131594 3.171367 20 6 0 2.119888 9.440134 4.055791 21 6 0 2.621982 7.813804 6.505053 22 6 0 2.249852 7.098283 7.625129 23 6 0 1.780201 5.496557 9.376802 24 6 0 1.658574 6.838350 9.749277 25 6 0 1.271825 7.320941 11.080665 26 6 0 1.069430 6.441031 12.146920 27 6 0 0.701849 6.917131 13.391367 28 6 0 0.532261 8.290730 13.584712 29 6 0 0.734568 9.179568 12.524839 30 6 0 1.101590 8.693338 11.284911 31 6 0 0.152074 8.786245 14.868942 32 1 0 4.999129 8.114551 0.469855 33 1 0 4.645930 5.110874 3.316838 34 1 0 1.267078 6.266253 3.226284 35 1 0 -0.180081 9.936465 1.642539 36 1 0 2.637969 8.887359 6.627331 37 1 0 1.614048 4.623523 9.985536 38 1 0 1.201958 5.376804 12.016283 39 1 0 0.547077 6.233944 14.213271 40 1 0 0.602722 10.240432 12.678913 41 1 0 1.259826 9.370013 10.458552 42 1 0 4.745253 8.537389 5.020327 43 1 0 5.057008 6.840052 5.455607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061379 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780625 4.443752 4.555198 0.964812 0.000000 6 N 6.844383 5.183650 5.417741 4.155315 4.673462 7 N 6.499661 5.211784 3.444940 4.008932 4.628675 8 N 5.327643 5.309042 3.604984 2.867283 3.621144 9 N 2.596559 7.624406 4.730261 4.191070 4.235417 10 N 9.324324 14.572525 11.555871 11.686223 11.591437 11 C 7.251180 5.110055 4.642768 4.574249 5.106139 12 C 5.598218 5.280071 4.839558 3.007006 3.667633 13 C 4.273581 5.769324 2.962029 2.344149 3.189728 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515063 3.609878 2.357350 2.456711 2.515620 16 C 5.021629 2.342412 3.625211 2.776890 2.478478 17 C 6.308382 1.345883 4.084861 4.159593 3.808994 18 C 7.042498 2.369018 3.624460 5.046846 4.811231 19 C 6.698348 3.614244 2.370423 4.869083 4.825962 20 C 5.531784 4.065520 1.370758 3.753575 3.869401 21 C 2.805792 5.808300 2.856881 2.389977 2.684933 22 C 1.767684 6.648093 4.167697 2.855954 2.967694 23 C 1.683940 8.378173 6.582271 4.419305 4.346304 24 C 2.555932 8.518781 6.050613 4.884166 4.850335 25 C 3.983919 9.739928 7.053201 6.339976 6.281832 26 C 4.668497 10.808015 8.402866 7.281489 7.189838 27 C 6.043542 11.980124 9.415934 8.618155 8.518565 28 C 6.746619 12.188982 9.271737 9.107837 9.025412 29 C 6.300377 11.259192 8.072057 8.381724 8.327962 30 C 4.995661 10.007293 6.871803 7.002018 6.964618 31 C 8.168894 13.495471 10.515169 10.530642 10.440653 32 H 8.279960 5.354384 5.189015 5.585651 6.052752 33 H 5.063362 5.665235 5.461222 2.689058 3.346022 34 H 4.731060 2.552091 4.517681 2.432074 1.978186 35 H 8.028246 2.585220 4.534032 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142720 7.646037 5.189884 5.071800 38 H 4.376775 10.838724 8.782627 7.122116 7.016996 39 H 6.727282 12.830934 10.437950 9.398328 9.282552 40 H 7.132943 11.617347 8.206405 9.012353 8.971442 41 H 4.948443 9.342689 5.934945 6.573759 6.569000 42 H 4.906926 6.217462 2.327463 3.293060 4.057093 43 H 3.944127 6.634431 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441562 12 C 1.316937 2.205162 1.344653 6.799754 14.336606 13 C 3.584748 2.424092 1.438577 4.690167 12.118503 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179457 2.853111 4.621745 12.013109 16 C 4.128958 3.707501 3.435529 5.555873 12.865216 17 C 4.739475 4.269672 4.386698 6.596370 13.653348 18 C 5.442745 4.455820 4.869030 6.835584 13.626793 19 C 5.496149 3.992869 4.448829 6.124678 12.862973 20 C 4.920893 3.306765 3.458129 5.023968 12.074682 21 C 5.697209 4.539466 3.750746 2.372510 9.903794 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483333 7.956755 6.840788 2.298984 7.750849 24 C 8.862135 7.982520 7.015903 1.337236 6.839944 25 C 10.280801 9.280531 8.375347 2.432201 5.372172 26 C 11.296729 10.455775 9.466784 3.707312 4.818527 27 C 12.609016 11.668510 10.729071 4.845613 3.498969 28 C 12.992475 11.834470 11.018373 5.045460 2.586909 29 C 12.126357 10.815542 10.102168 4.204045 3.501724 30 C 10.758557 9.499753 8.753997 2.822808 4.819816 31 C 14.394059 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861348 16.314734 33 H 2.145550 3.227011 2.126848 6.626832 14.082094 34 H 3.977156 4.111129 3.583501 5.762961 13.094672 35 H 6.245294 5.346589 5.871731 7.753991 14.288335 36 H 6.177095 4.664124 4.143041 2.547604 9.700064 37 H 9.221227 8.864561 7.693167 3.331043 7.686488 38 H 11.161200 10.527275 9.446361 4.062425 5.616076 39 H 13.418396 12.578627 11.588893 5.805576 3.479034 40 H 12.606886 11.148159 10.545012 4.840410 3.483190 41 H 10.143015 8.741482 8.103977 2.459256 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960936 43 H 4.001980 3.235300 2.078205 4.646491 11.916996 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244041 3.200696 1.544597 0.000000 15 C 3.969642 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706989 3.553290 2.558529 1.394249 17 C 4.464841 4.654802 4.681795 3.822807 2.388312 18 C 4.829429 5.421919 5.065573 4.349001 2.789473 19 C 4.705825 5.310036 4.400141 3.843200 2.413313 20 C 4.257869 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522047 3.585307 2.558310 3.597331 23 C 8.810224 7.226370 5.645935 4.717364 5.816127 24 C 8.980095 7.635349 5.698166 4.777196 5.733537 25 C 10.333737 9.060108 7.016693 6.142638 7.003924 26 C 11.459227 10.042817 8.131844 7.273149 8.208392 27 C 12.714977 11.361642 9.365682 8.529208 9.400271 28 C 12.954631 11.784580 9.624467 8.810891 9.551338 29 C 11.976524 10.966122 8.708478 7.909774 8.544229 30 C 10.638512 9.595865 7.369725 6.539951 7.217708 31 C 14.323018 13.191636 10.995853 10.203600 10.903066 32 H 1.077182 3.124939 4.439164 5.192285 4.710315 33 H 3.142129 1.075976 2.843078 3.315959 3.998919 34 H 4.270103 3.491403 3.787466 2.786791 2.173575 35 H 5.594876 6.364033 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906645 2.184959 2.662871 37 H 9.652970 7.958313 6.555196 5.661019 6.775030 38 H 11.450483 9.888705 8.170369 7.317114 8.344240 39 H 13.592613 12.154192 10.243023 9.413916 10.328703 40 H 12.348780 11.493777 9.159902 8.402484 8.915600 41 H 9.914945 9.036226 6.734868 5.929263 6.484219 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672921 4.970163 4.255710 2.982605 22 C 4.477660 5.648436 6.065571 5.463701 4.270988 23 C 6.409070 7.601734 8.196472 7.757488 6.631768 24 C 6.519629 7.605298 7.969099 7.362840 6.276773 25 C 7.820448 8.817042 9.060657 8.394190 7.386410 26 C 8.935028 9.967887 10.305246 9.708650 8.692782 27 C 10.156716 11.126686 11.373097 10.733008 9.773912 28 C 10.394774 11.263644 11.339580 10.606150 9.728413 29 C 9.460369 10.265131 10.226468 9.421727 8.585556 30 C 8.139175 9.001235 9.030696 8.243690 7.338583 31 C 11.752284 12.573121 12.587753 11.835168 11.010181 32 H 4.711198 4.820895 5.014515 4.970343 4.786035 33 H 4.038453 5.139223 6.064688 6.009276 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262564 8.460769 9.133947 8.766016 7.656206 38 H 8.974816 10.075893 10.551276 10.042989 8.984580 39 H 11.033704 12.027652 12.334390 11.736919 10.766977 40 H 9.877108 10.584376 10.405797 9.537259 8.792071 41 H 7.477795 8.271753 8.187961 7.327393 6.460648 42 H 4.063708 5.011430 5.099783 4.184248 2.939016 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547542 1.468014 0.000000 26 C 6.010456 4.719319 3.011774 2.500729 1.397178 27 C 7.205016 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203005 4.253064 2.785264 29 C 6.454879 5.534888 4.956617 3.746843 2.414286 30 C 5.092368 4.154119 3.784283 2.471717 1.397916 31 C 8.775005 7.728047 6.605788 5.681092 4.213312 32 H 6.493450 7.732353 9.825941 9.944631 11.274392 33 H 4.644018 5.315294 6.714485 7.299639 8.749056 34 H 3.870530 4.583444 6.219694 6.559725 7.924878 35 H 6.000108 7.053456 9.130954 8.871199 9.900870 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931295 38 H 6.191049 4.831542 2.704730 2.735677 2.158687 39 H 8.137432 6.859310 5.045370 4.639825 3.394118 40 H 6.934153 6.174696 5.898707 4.612131 3.394926 41 H 4.461772 3.764199 4.055198 2.659209 2.141463 42 H 2.690030 3.883689 6.084165 5.897227 7.090285 43 H 2.824691 3.557195 5.283769 5.475852 6.797069 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433707 13.669891 13.855809 12.831344 11.510484 33 H 9.619304 10.968795 11.509257 10.800013 9.427967 34 H 8.924537 10.201570 10.579957 9.758795 8.417814 35 H 11.140977 12.162612 12.076066 10.946868 9.806293 36 H 6.237844 7.306336 7.293499 6.203944 4.908274 37 H 2.876026 4.206238 5.250976 5.289526 4.302835 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288227 9.436559 9.547713 8.533210 7.248834 43 H 7.799594 9.052604 9.415952 8.609928 7.284283 31 32 33 34 35 31 C 0.000000 32 H 15.207854 0.000000 33 H 12.928812 4.153570 0.000000 34 H 11.964324 4.994228 3.572078 0.000000 35 H 13.280477 5.614158 7.027090 4.251232 0.000000 36 H 8.608952 6.639791 5.408614 4.507400 5.821527 37 H 6.581282 10.686171 7.341753 6.964656 10.052455 38 H 4.567735 12.459285 9.360128 8.835125 11.415564 39 H 2.664615 14.568423 11.695902 11.010600 13.124813 40 H 2.667203 13.149482 11.415268 10.275585 11.068275 41 H 4.584696 10.739304 8.978309 7.870138 8.950770 42 H 10.869886 4.577122 3.827890 4.524858 6.133985 43 H 10.791520 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589911 2.204810 0.000000 39 H 8.304151 4.648185 2.447511 0.000000 40 H 6.526460 6.310842 4.945002 4.290606 0.000000 41 H 4.100060 4.783136 4.286676 4.943769 2.473746 42 H 2.673122 7.055217 8.455036 10.365363 8.872139 43 H 3.378780 6.106327 7.748869 9.869322 9.142177 41 42 43 41 H 0.000000 42 H 6.512737 0.000000 43 H 6.771171 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356218 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708045357 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7355923450 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2372. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2772 97. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2372. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3194 998. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000514 -0.000000127 -0.000000318 2 9 -0.000001749 0.000001564 0.000000674 3 9 0.000000260 -0.000000028 0.000000092 4 8 -0.000001150 0.000000069 -0.000000440 5 1 -0.000001245 0.000000359 -0.000000156 6 7 -0.000002097 -0.000000195 -0.000001009 7 7 -0.000001084 -0.000000321 -0.000000697 8 7 -0.000001169 -0.000000395 -0.000000842 9 7 0.000000600 -0.000000162 0.000000123 10 7 0.000003291 -0.000000422 0.000000910 11 6 -0.000001690 -0.000000244 -0.000000815 12 6 -0.000001798 -0.000000340 -0.000000983 13 6 -0.000000650 -0.000000512 -0.000000718 14 6 -0.000000651 -0.000000065 -0.000000323 15 6 -0.000000659 0.000000369 0.000000098 16 6 -0.000001165 0.000000797 0.000000263 17 6 -0.000001212 0.000001221 0.000000577 18 6 -0.000000761 0.000001200 0.000000742 19 6 -0.000000270 0.000000845 0.000000564 20 6 -0.000000193 0.000000370 0.000000287 21 6 -0.000000045 -0.000000066 -0.000000097 22 6 0.000000017 -0.000000180 -0.000000085 23 6 0.000000006 -0.000000211 -0.000000179 24 6 0.000000640 -0.000000199 0.000000033 25 6 0.000001156 -0.000000256 0.000000218 26 6 0.000001184 -0.000000335 0.000000180 27 6 0.000001718 -0.000000405 0.000000337 28 6 0.000002268 -0.000000339 0.000000595 29 6 0.000002282 -0.000000255 0.000000640 30 6 0.000001718 -0.000000228 0.000000462 31 6 0.000002834 -0.000000363 0.000000809 32 1 -0.000001770 -0.000000116 -0.000000784 33 1 -0.000001955 -0.000000384 -0.000001100 34 1 -0.000001581 0.000000815 0.000000088 35 1 -0.000000763 0.000001546 0.000001038 36 1 0.000000366 -0.000000130 0.000000034 37 1 -0.000000111 -0.000000217 -0.000000252 38 1 0.000000759 -0.000000353 -0.000000007 39 1 0.000001733 -0.000000432 0.000000306 40 1 0.000002686 -0.000000233 0.000000840 41 1 0.000001713 -0.000000168 0.000000525 42 1 -0.000000243 -0.000000651 -0.000000656 43 1 -0.000000706 -0.000000825 -0.000000974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003291 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000015 Search for a local minimum. Step number 64 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 64 DE= 2.68D-11 DEPred=-4.55D-12 R=-5.89D+00 Trust test=-5.89D+00 RLast= 8.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00103 0.00374 0.00547 0.00636 0.01120 Eigenvalues --- 0.01185 0.01372 0.01513 0.01610 0.01840 Eigenvalues --- 0.01847 0.01879 0.01943 0.02071 0.02119 Eigenvalues --- 0.02122 0.02154 0.02183 0.02188 0.02225 Eigenvalues --- 0.02227 0.02237 0.02252 0.02254 0.02260 Eigenvalues --- 0.02306 0.02362 0.02470 0.02492 0.02523 Eigenvalues --- 0.02631 0.03558 0.03674 0.04747 0.05352 Eigenvalues --- 0.05566 0.06449 0.06488 0.07047 0.07492 Eigenvalues --- 0.07938 0.08219 0.09271 0.12135 0.12804 Eigenvalues --- 0.15549 0.15682 0.15896 0.15982 0.15991 Eigenvalues --- 0.16002 0.16010 0.16023 0.16057 0.16130 Eigenvalues --- 0.16147 0.16823 0.19852 0.21818 0.22052 Eigenvalues --- 0.22682 0.23016 0.23357 0.23640 0.23778 Eigenvalues --- 0.23968 0.24297 0.24852 0.24924 0.25013 Eigenvalues --- 0.25235 0.25783 0.25819 0.26028 0.26882 Eigenvalues --- 0.28139 0.29400 0.33094 0.33731 0.34858 Eigenvalues --- 0.34895 0.35413 0.35513 0.35804 0.35864 Eigenvalues --- 0.35877 0.35912 0.35954 0.36089 0.36237 Eigenvalues --- 0.36351 0.36464 0.36987 0.38730 0.40802 Eigenvalues --- 0.41161 0.41472 0.42229 0.42355 0.42976 Eigenvalues --- 0.43909 0.45191 0.45243 0.46235 0.46578 Eigenvalues --- 0.46973 0.47269 0.47424 0.48325 0.49969 Eigenvalues --- 0.50305 0.52164 0.52396 0.52646 0.53707 Eigenvalues --- 0.54407 0.54666 0.55618 0.56650 0.57234 Eigenvalues --- 0.60913 0.67343 1.28779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-4.95028382D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02684112D-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 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 -0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 -0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 -0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 -0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 -0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 -0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 -0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 -0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 -0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85222 -0.00000 0.00000 0.00000 0.00000 -2.85222 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09301 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90183 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 -0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00000 -0.00000 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07765 -0.00000 0.00000 -0.00005 -0.00005 -3.07770 D80 0.06462 -0.00000 0.00000 -0.00005 -0.00005 0.06457 D81 0.07535 -0.00000 0.00000 -0.00005 -0.00005 0.07531 D82 -3.06556 -0.00000 0.00000 -0.00005 -0.00005 -3.06561 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00000 -0.00000 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 -0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 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=-5.018096D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233981 5.336064 7.763116 2 9 0 -0.209405 7.358266 1.454109 3 9 0 3.029547 10.099841 4.840812 4 8 0 2.783138 5.893664 5.091164 5 1 0 1.838051 5.707568 5.036013 6 7 0 4.851968 6.240117 1.504166 7 7 0 4.808760 8.241241 2.550049 8 7 0 4.710840 7.232910 3.444441 9 7 0 1.916311 7.709220 8.767770 10 7 0 -0.156718 9.187811 15.911223 11 6 0 4.895022 7.593335 1.406763 12 6 0 4.725924 6.052028 2.801494 13 6 0 4.463372 7.507985 4.834620 14 6 0 2.973946 7.286569 5.178664 15 6 0 2.074389 8.054477 4.161653 16 6 0 1.282075 7.344779 3.260266 17 6 0 0.549350 8.050800 2.323644 18 6 0 0.525393 9.443959 2.303935 19 6 0 1.347032 10.131583 3.171369 20 6 0 2.119878 9.440128 4.055791 21 6 0 2.621986 7.813804 6.505054 22 6 0 2.249860 7.098282 7.625131 23 6 0 1.780213 5.496556 9.376804 24 6 0 1.658579 6.838349 9.749277 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069380 6.441028 12.146907 27 6 0 0.701796 6.917129 13.391353 28 6 0 0.532258 8.290733 13.584710 29 6 0 0.734617 9.179573 12.524849 30 6 0 1.101641 8.693342 11.284922 31 6 0 0.152068 8.786248 14.868938 32 1 0 4.999116 8.114563 0.469850 33 1 0 4.645947 5.110885 3.316837 34 1 0 1.267084 6.266241 3.226291 35 1 0 -0.180103 9.936443 1.642547 36 1 0 2.637968 8.887359 6.627330 37 1 0 1.614067 4.623521 9.985538 38 1 0 1.201866 5.376796 12.016261 39 1 0 0.546983 6.233939 14.213246 40 1 0 0.602809 10.240441 12.678932 41 1 0 1.259916 9.370020 10.458573 42 1 0 4.745250 8.537401 5.020324 43 1 0 5.057017 6.840066 5.455603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061374 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443750 4.555198 0.964812 0.000000 6 N 6.844386 5.183653 5.417739 4.155315 4.673462 7 N 6.499662 5.211785 3.444937 4.008931 4.628674 8 N 5.327645 5.309044 3.604982 2.867283 3.621144 9 N 2.596559 7.624401 4.730261 4.191070 4.235416 10 N 9.324326 14.572514 11.555868 11.686224 11.591435 11 C 7.251181 5.110056 4.642765 4.574248 5.106138 12 C 5.598221 5.280073 4.839556 3.007007 3.667634 13 C 4.273583 5.769325 2.962028 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408633 1.950346 15 C 4.515061 3.609878 2.357350 2.456711 2.515619 16 C 5.021625 2.342412 3.625211 2.776889 2.478477 17 C 6.308377 1.345883 4.084860 4.159592 3.808993 18 C 7.042494 2.369018 3.624460 5.046845 4.811230 19 C 6.698345 3.614244 2.370423 4.869083 4.825961 20 C 5.531783 4.065520 1.370758 3.753574 3.869401 21 C 2.805791 5.808299 2.856881 2.389977 2.684933 22 C 1.767684 6.648089 4.167697 2.855955 2.967693 23 C 1.683940 8.378165 6.582271 4.419306 4.346302 24 C 2.555932 8.518774 6.050613 4.884166 4.850334 25 C 3.983919 9.739919 7.053200 6.339976 6.281831 26 C 4.668498 10.807986 8.402869 7.281489 7.189828 27 C 6.043543 11.980095 9.415935 8.618155 8.518557 28 C 6.746620 12.188972 9.271735 9.107838 9.025411 29 C 6.300378 11.259202 8.072052 8.381724 8.327968 30 C 4.995661 10.007305 6.871798 7.002018 6.964625 31 C 8.168895 13.495460 10.515166 10.530642 10.440652 32 H 8.279961 5.354384 5.189011 5.585651 6.052751 33 H 5.063367 5.665238 5.461221 2.689059 3.346024 34 H 4.731057 2.552091 4.517681 2.432074 1.978184 35 H 8.028241 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142711 7.646036 5.189883 5.071797 38 H 4.376776 10.838679 8.782633 7.122116 7.016980 39 H 6.727283 12.830894 10.437953 9.398328 9.282539 40 H 7.132944 11.617369 8.206397 9.012354 8.971453 41 H 4.948444 9.342721 5.934936 6.573761 6.569014 42 H 4.906927 6.217463 2.327462 3.293060 4.057093 43 H 3.944130 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970966 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799755 14.336608 13 C 3.584748 2.424092 1.438577 4.690169 12.118505 14 C 4.257224 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179455 2.853111 4.621743 12.013104 16 C 4.128959 3.707501 3.435530 5.555869 12.865209 17 C 4.739476 4.269672 4.386699 6.596365 13.653338 18 C 5.442745 4.455820 4.869030 6.835579 13.626781 19 C 5.496149 3.992868 4.448829 6.124674 12.862964 20 C 4.920892 3.306763 3.458128 5.023966 12.074676 21 C 5.697208 4.539465 3.750746 2.372510 9.903793 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483336 7.956757 6.840791 2.298984 7.750851 24 C 8.862137 7.982521 7.015906 1.337236 6.839945 25 C 10.280803 9.280531 8.375349 2.432201 5.372172 26 C 11.296737 10.455784 9.466796 3.707313 4.818527 27 C 12.609024 11.668517 10.729082 4.845613 3.498969 28 C 12.992477 11.834469 11.018375 5.045460 2.586909 29 C 12.126353 10.815533 10.102161 4.204043 3.501724 30 C 10.758552 9.499744 8.753988 2.822806 4.819816 31 C 14.394060 13.180927 12.398160 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314731 33 H 2.145550 3.227011 2.126848 6.626835 14.082098 34 H 3.977158 4.111130 3.583503 5.762958 13.094666 35 H 6.245295 5.346590 5.871732 7.753985 14.288321 36 H 6.177095 4.664122 4.143040 2.547604 9.700062 37 H 9.221229 8.864562 7.693170 3.331043 7.686492 38 H 11.161214 10.527293 9.446383 4.062428 5.616076 39 H 13.418407 12.578640 11.588909 5.805577 3.479034 40 H 12.606876 11.148143 10.544998 4.840408 3.483191 41 H 10.143004 8.741464 8.103959 2.459252 5.636616 42 H 4.201460 2.488776 2.046042 4.767823 11.960936 43 H 4.001979 3.235301 2.078205 4.646494 11.917001 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706990 3.553291 2.558529 1.394249 17 C 4.464841 4.654804 4.681796 3.822807 2.388312 18 C 4.829429 5.421920 5.065573 4.349001 2.789473 19 C 4.705823 5.310037 4.400141 3.843200 2.413313 20 C 4.257866 4.454656 3.135557 2.574508 1.390433 21 C 5.586400 4.609422 2.504910 1.470089 2.418535 22 C 6.775696 5.522048 3.585308 2.558310 3.597329 23 C 8.810225 7.226373 5.645938 4.717364 5.816124 24 C 8.980096 7.635352 5.698169 4.777196 5.733534 25 C 10.333737 9.060111 7.016696 6.142638 7.003921 26 C 11.459234 10.042828 8.131858 7.273151 8.208383 27 C 12.714983 11.361652 9.365695 8.529209 9.400262 28 C 12.954631 11.784582 9.624469 8.810890 9.551334 29 C 11.976517 10.966116 8.708469 7.909772 8.544230 30 C 10.638505 9.595860 7.369715 6.539948 7.217710 31 C 14.323017 13.191639 10.995855 10.203600 10.903062 32 H 1.077182 3.124939 4.439164 5.192284 4.710313 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270104 3.491405 3.787467 2.786792 2.173575 35 H 5.594876 6.364035 6.135845 5.428994 3.869163 36 H 5.832934 5.199586 2.906644 2.184959 2.662870 37 H 9.652971 7.958315 6.555198 5.661019 6.775027 38 H 11.450498 9.888724 8.170395 7.317119 8.344228 39 H 13.592624 12.154207 10.243043 9.413919 10.328691 40 H 12.348767 11.493766 9.159884 8.402480 8.915605 41 H 9.914932 9.036213 6.734845 5.929258 6.484228 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541750 4.672919 4.970161 4.255709 2.982604 22 C 4.477657 5.648432 6.065567 5.463699 4.270986 23 C 6.409065 7.601727 8.196465 7.757483 6.631765 24 C 6.519624 7.605292 7.969093 7.362835 6.276770 25 C 7.820442 8.817034 9.060649 8.394184 7.386406 26 C 8.935010 9.967864 10.305223 9.708634 8.692773 27 C 10.156699 11.126663 11.373074 10.732992 9.773903 28 C 10.394767 11.263635 11.339570 10.606142 9.728408 29 C 9.460374 10.265137 10.226473 9.421728 8.585556 30 C 8.139182 9.001244 9.030703 8.243694 7.338584 31 C 11.752277 12.573111 12.587742 11.835159 11.010176 32 H 4.711197 4.820895 5.014514 4.970341 4.786032 33 H 4.038455 5.139225 6.064690 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893363 2.680818 37 H 7.262558 8.460762 9.133940 8.766011 7.656203 38 H 8.974789 10.075857 10.551242 10.042967 8.984570 39 H 11.033681 12.027620 12.334358 11.736898 10.766965 40 H 9.877121 10.584393 10.405812 9.537267 8.792073 41 H 7.477815 8.271778 8.187985 7.327408 6.460655 42 H 4.063709 5.011431 5.099785 4.184249 2.939017 43 H 4.395956 5.620863 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796046 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719320 3.011774 2.500730 1.397178 27 C 7.205017 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253065 2.785265 29 C 6.454876 5.534887 4.956619 3.746843 2.414286 30 C 5.092364 4.154118 3.784285 2.471717 1.397916 31 C 8.775004 7.728047 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825941 9.944631 11.274391 33 H 4.644020 5.315297 6.714490 7.299643 8.749061 34 H 3.870529 4.583441 6.219689 6.559720 7.924873 35 H 6.000106 7.053452 9.130946 8.871190 9.900860 36 H 1.080614 2.084953 4.448921 3.860596 4.914488 37 H 4.827792 3.478534 1.077196 2.227838 2.931297 38 H 6.191055 4.831546 2.704729 2.735678 2.158688 39 H 8.137435 6.859311 5.045370 4.639825 3.394119 40 H 6.934148 6.174694 5.898709 4.612131 3.394926 41 H 4.461766 3.764196 4.055200 2.659209 2.141463 42 H 2.690030 3.883690 6.084168 5.897229 7.090287 43 H 2.824692 3.557197 5.283775 5.475858 6.797074 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433712 13.669895 13.855807 12.831336 11.510476 33 H 9.619317 10.968807 11.509261 10.800010 9.427963 34 H 8.924519 10.201554 10.579952 9.758802 8.417822 35 H 11.140948 12.162584 12.076053 10.946874 9.806302 36 H 6.237847 7.306338 7.293497 6.203939 4.908269 37 H 2.876027 4.206239 5.250979 5.289531 4.302839 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288244 9.436574 9.547714 8.533197 7.248820 43 H 7.799617 9.052624 9.415957 8.609917 7.284270 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928816 4.153570 0.000000 34 H 11.964319 4.994228 3.572081 0.000000 35 H 13.280463 5.614158 7.027092 4.251232 0.000000 36 H 8.608950 6.639789 5.408614 4.507400 5.821526 37 H 6.581286 10.686171 7.341757 6.964650 10.052447 38 H 4.567735 12.459297 9.360149 8.835097 11.415523 39 H 2.664615 14.568431 11.695918 11.010576 13.124773 40 H 2.667203 13.149469 11.415259 10.275600 11.068295 41 H 4.584696 10.739291 8.978298 7.870159 8.950799 42 H 10.869887 4.577123 3.827890 4.524860 6.133987 43 H 10.791525 5.146400 2.780893 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589918 2.204806 0.000000 39 H 8.304155 4.648186 2.447511 0.000000 40 H 6.526452 6.310848 4.945001 4.290606 0.000000 41 H 4.100050 4.783140 4.286676 4.943769 2.473745 42 H 2.673121 7.055219 8.455065 10.365385 8.872116 43 H 3.378780 6.106331 7.748908 9.869352 9.142155 41 42 43 41 H 0.000000 42 H 6.512707 0.000000 43 H 6.771141 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356216 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709607700 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357485784 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2119. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1951 718. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2119. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2488 1706. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000561 -0.000000168 -0.000000361 2 9 -0.000001724 0.000001602 0.000000710 3 9 0.000000252 -0.000000006 0.000000076 4 8 -0.000001146 -0.000000002 -0.000000405 5 1 -0.000001213 0.000000383 -0.000000154 6 7 -0.000002153 -0.000000227 -0.000000973 7 7 -0.000001126 -0.000000333 -0.000000728 8 7 -0.000001169 -0.000000439 -0.000000785 9 7 0.000000603 -0.000000181 0.000000076 10 7 0.000003288 -0.000000410 0.000000936 11 6 -0.000001616 -0.000000183 -0.000000826 12 6 -0.000001774 -0.000000345 -0.000001028 13 6 -0.000000650 -0.000000532 -0.000000715 14 6 -0.000000613 -0.000000050 -0.000000253 15 6 -0.000000688 0.000000474 0.000000066 16 6 -0.000001223 0.000000810 0.000000209 17 6 -0.000001247 0.000001159 0.000000519 18 6 -0.000000730 0.000001219 0.000000757 19 6 -0.000000195 0.000000743 0.000000641 20 6 -0.000000249 0.000000437 0.000000237 21 6 -0.000000044 -0.000000142 -0.000000091 22 6 0.000000086 -0.000000063 -0.000000115 23 6 0.000000023 -0.000000187 -0.000000136 24 6 0.000000554 -0.000000220 0.000000044 25 6 0.000001185 -0.000000268 0.000000256 26 6 0.000001186 -0.000000324 0.000000171 27 6 0.000001746 -0.000000355 0.000000358 28 6 0.000002268 -0.000000333 0.000000590 29 6 0.000002245 -0.000000277 0.000000649 30 6 0.000001710 -0.000000217 0.000000490 31 6 0.000002845 -0.000000400 0.000000744 32 1 -0.000001768 -0.000000115 -0.000000789 33 1 -0.000001965 -0.000000378 -0.000001087 34 1 -0.000001578 0.000000824 0.000000095 35 1 -0.000000779 0.000001545 0.000001022 36 1 0.000000375 -0.000000132 0.000000028 37 1 -0.000000108 -0.000000235 -0.000000227 38 1 0.000000785 -0.000000366 -0.000000014 39 1 0.000001744 -0.000000428 0.000000305 40 1 0.000002677 -0.000000248 0.000000834 41 1 0.000001692 -0.000000170 0.000000511 42 1 -0.000000239 -0.000000650 -0.000000650 43 1 -0.000000705 -0.000000811 -0.000000987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003288 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000018 Search for a local minimum. Step number 65 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 65 DE= -1.55D-11 DEPred=-5.02D-12 R= 3.08D+00 Trust test= 3.08D+00 RLast= 9.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00105 0.00381 0.00547 0.00637 0.01116 Eigenvalues --- 0.01183 0.01368 0.01514 0.01610 0.01840 Eigenvalues --- 0.01854 0.01880 0.01934 0.02072 0.02119 Eigenvalues --- 0.02122 0.02156 0.02183 0.02188 0.02225 Eigenvalues --- 0.02227 0.02238 0.02251 0.02254 0.02260 Eigenvalues --- 0.02306 0.02362 0.02470 0.02492 0.02523 Eigenvalues --- 0.02632 0.03558 0.03672 0.04751 0.05353 Eigenvalues --- 0.05566 0.06447 0.06489 0.07047 0.07489 Eigenvalues --- 0.07940 0.08220 0.09269 0.12140 0.12804 Eigenvalues --- 0.15550 0.15678 0.15894 0.15982 0.15991 Eigenvalues --- 0.16002 0.16010 0.16022 0.16056 0.16130 Eigenvalues --- 0.16147 0.16815 0.19842 0.21802 0.22052 Eigenvalues --- 0.22675 0.23016 0.23350 0.23638 0.23776 Eigenvalues --- 0.23969 0.24300 0.24854 0.24925 0.25013 Eigenvalues --- 0.25234 0.25788 0.25821 0.26031 0.26893 Eigenvalues --- 0.28146 0.29394 0.33095 0.33740 0.34855 Eigenvalues --- 0.34895 0.35411 0.35513 0.35804 0.35863 Eigenvalues --- 0.35876 0.35911 0.35954 0.36089 0.36238 Eigenvalues --- 0.36351 0.36466 0.36985 0.38713 0.40806 Eigenvalues --- 0.41152 0.41446 0.42236 0.42358 0.42976 Eigenvalues --- 0.43908 0.45192 0.45235 0.46236 0.46575 Eigenvalues --- 0.46973 0.47269 0.47427 0.48334 0.49978 Eigenvalues --- 0.50308 0.52161 0.52404 0.52645 0.53703 Eigenvalues --- 0.54405 0.54665 0.55611 0.56663 0.57237 Eigenvalues --- 0.60907 0.67321 1.28776 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-6.72085830D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04995614D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003142 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91886 -0.00000 0.00000 0.00000 0.00000 2.91886 R19 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 -0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 -0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 -0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 -0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13431 D5 -2.85222 0.00000 0.00000 0.00000 0.00000 -2.85222 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 0.00000 0.00000 3.02519 D19 -0.11895 0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90183 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00001 0.00001 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07770 0.00000 0.00000 0.00005 0.00005 -3.07765 D80 0.06457 0.00000 0.00000 0.00005 0.00005 0.06462 D81 0.07531 0.00000 0.00000 0.00005 0.00005 0.07536 D82 -3.06561 0.00000 0.00000 0.00005 0.00005 -3.06556 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 -0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 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=-6.216610D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233964 5.336064 7.763112 2 9 0 -0.209398 7.358291 1.454098 3 9 0 3.029561 10.099840 4.840815 4 8 0 2.783123 5.893664 5.091162 5 1 0 1.838035 5.707575 5.036009 6 7 0 4.851964 6.240105 1.504169 7 7 0 4.808769 8.241228 2.550053 8 7 0 4.710838 7.232897 3.444445 9 7 0 1.916307 7.709221 8.767770 10 7 0 -0.156709 9.187806 15.911228 11 6 0 4.895029 7.593322 1.406767 12 6 0 4.725915 6.052016 2.801496 13 6 0 4.463368 7.507974 4.834623 14 6 0 2.973941 7.286568 5.178663 15 6 0 2.074391 8.054483 4.161651 16 6 0 1.282075 7.344792 3.260260 17 6 0 0.549358 8.050818 2.323637 18 6 0 0.525411 9.443977 2.303929 19 6 0 1.347051 10.131595 3.171367 20 6 0 2.119889 9.440134 4.055791 21 6 0 2.621982 7.813804 6.505053 22 6 0 2.249852 7.098283 7.625129 23 6 0 1.780200 5.496557 9.376802 24 6 0 1.658573 6.838350 9.749277 25 6 0 1.271825 7.320941 11.080665 26 6 0 1.069434 6.441031 12.146921 27 6 0 0.701853 6.917132 13.391368 28 6 0 0.532261 8.290730 13.584712 29 6 0 0.734564 9.179567 12.524838 30 6 0 1.101586 8.693338 11.284910 31 6 0 0.152074 8.786245 14.868942 32 1 0 4.999130 8.114551 0.469855 33 1 0 4.645929 5.110873 3.316838 34 1 0 1.267078 6.266254 3.226284 35 1 0 -0.180079 9.936467 1.642539 36 1 0 2.637969 8.887359 6.627331 37 1 0 1.614047 4.623523 9.985536 38 1 0 1.201966 5.376805 12.016285 39 1 0 0.547084 6.233944 14.213273 40 1 0 0.602715 10.240431 12.678911 41 1 0 1.259819 9.370012 10.458550 42 1 0 4.745253 8.537388 5.020328 43 1 0 5.057008 6.840051 5.455607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061379 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932398 4.220820 0.000000 5 H 2.780625 4.443752 4.555198 0.964812 0.000000 6 N 6.844383 5.183651 5.417741 4.155315 4.673462 7 N 6.499661 5.211784 3.444940 4.008932 4.628675 8 N 5.327643 5.309042 3.604984 2.867283 3.621144 9 N 2.596559 7.624406 4.730261 4.191070 4.235417 10 N 9.324324 14.572525 11.555871 11.686223 11.591437 11 C 7.251180 5.110055 4.642768 4.574249 5.106139 12 C 5.598218 5.280071 4.839558 3.007006 3.667633 13 C 4.273580 5.769324 2.962028 2.344149 3.189728 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515063 3.609878 2.357350 2.456711 2.515620 16 C 5.021629 2.342412 3.625211 2.776890 2.478478 17 C 6.308382 1.345883 4.084861 4.159593 3.808994 18 C 7.042499 2.369018 3.624460 5.046846 4.811231 19 C 6.698348 3.614244 2.370423 4.869083 4.825962 20 C 5.531784 4.065521 1.370758 3.753575 3.869401 21 C 2.805792 5.808300 2.856881 2.389977 2.684933 22 C 1.767684 6.648093 4.167697 2.855954 2.967694 23 C 1.683940 8.378173 6.582271 4.419305 4.346304 24 C 2.555932 8.518782 6.050613 4.884166 4.850335 25 C 3.983919 9.739928 7.053201 6.339976 6.281832 26 C 4.668497 10.808017 8.402866 7.281489 7.189839 27 C 6.043542 11.980125 9.415934 8.618155 8.518566 28 C 6.746619 12.188982 9.271737 9.107837 9.025412 29 C 6.300377 11.259191 8.072058 8.381724 8.327961 30 C 4.995661 10.007291 6.871804 7.002017 6.964618 31 C 8.168894 13.495471 10.515169 10.530642 10.440653 32 H 8.279960 5.354384 5.189015 5.585651 6.052752 33 H 5.063362 5.665235 5.461222 2.689058 3.346022 34 H 4.731060 2.552091 4.517681 2.432074 1.978185 35 H 8.028246 2.585220 4.534032 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142720 7.646037 5.189884 5.071800 38 H 4.376775 10.838728 8.782627 7.122116 7.016997 39 H 6.727282 12.830937 10.437950 9.398327 9.282553 40 H 7.132943 11.617344 8.206406 9.012353 8.971441 41 H 4.948443 9.342686 5.934946 6.573759 6.568998 42 H 4.906925 6.217462 2.327463 3.293061 4.057093 43 H 3.944126 6.634431 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441562 12 C 1.316937 2.205162 1.344653 6.799754 14.336606 13 C 3.584748 2.424092 1.438577 4.690167 12.118503 14 C 4.257225 3.344782 2.455037 3.765490 11.340353 15 C 4.250775 3.179457 2.853111 4.621745 12.013109 16 C 4.128958 3.707501 3.435529 5.555873 12.865216 17 C 4.739475 4.269672 4.386698 6.596370 13.653348 18 C 5.442745 4.455820 4.869030 6.835584 13.626793 19 C 5.496149 3.992869 4.448829 6.124678 12.862974 20 C 4.920893 3.306765 3.458129 5.023968 12.074682 21 C 5.697209 4.539466 3.750746 2.372510 9.903794 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483333 7.956755 6.840788 2.298984 7.750849 24 C 8.862135 7.982520 7.015903 1.337236 6.839944 25 C 10.280801 9.280530 8.375346 2.432201 5.372172 26 C 11.296728 10.455774 9.466783 3.707312 4.818527 27 C 12.609016 11.668509 10.729070 4.845613 3.498969 28 C 12.992475 11.834470 11.018373 5.045460 2.586909 29 C 12.126358 10.815542 10.102169 4.204045 3.501724 30 C 10.758558 9.499754 8.753998 2.822808 4.819816 31 C 14.394059 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861348 16.314734 33 H 2.145550 3.227011 2.126848 6.626832 14.082093 34 H 3.977156 4.111130 3.583501 5.762961 13.094672 35 H 6.245294 5.346590 5.871731 7.753991 14.288335 36 H 6.177095 4.664124 4.143041 2.547604 9.700064 37 H 9.221227 8.864561 7.693167 3.331043 7.686487 38 H 11.161198 10.527274 9.446360 4.062425 5.616076 39 H 13.418395 12.578626 11.588891 5.805576 3.479034 40 H 12.606887 11.148160 10.545014 4.840411 3.483190 41 H 10.143016 8.741483 8.103979 2.459256 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960936 43 H 4.001980 3.235300 2.078205 4.646491 11.916996 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244041 3.200696 1.544597 0.000000 15 C 3.969642 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706989 3.553290 2.558529 1.394249 17 C 4.464841 4.654802 4.681795 3.822807 2.388312 18 C 4.829429 5.421919 5.065573 4.349001 2.789473 19 C 4.705825 5.310036 4.400141 3.843200 2.413313 20 C 4.257869 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522046 3.585307 2.558310 3.597331 23 C 8.810224 7.226370 5.645935 4.717364 5.816127 24 C 8.980095 7.635349 5.698166 4.777195 5.733537 25 C 10.333737 9.060108 7.016693 6.142638 7.003924 26 C 11.459226 10.042816 8.131842 7.273149 8.208392 27 C 12.714976 11.361641 9.365681 8.529208 9.400272 28 C 12.954631 11.784580 9.624467 8.810891 9.551338 29 C 11.976525 10.966122 8.708479 7.909775 8.544229 30 C 10.638513 9.595866 7.369726 6.539951 7.217707 31 C 14.323018 13.191636 10.995853 10.203600 10.903066 32 H 1.077182 3.124939 4.439164 5.192285 4.710315 33 H 3.142129 1.075976 2.843078 3.315959 3.998919 34 H 4.270104 3.491403 3.787466 2.786791 2.173575 35 H 5.594876 6.364033 6.135844 5.428995 3.869163 36 H 5.832936 5.199586 2.906645 2.184959 2.662871 37 H 9.652970 7.958312 6.555196 5.661019 6.775030 38 H 11.450482 9.888704 8.170367 7.317114 8.344241 39 H 13.592613 12.154191 10.243022 9.413916 10.328704 40 H 12.348781 11.493778 9.159903 8.402484 8.915600 41 H 9.914947 9.036227 6.734870 5.929263 6.484218 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672921 4.970163 4.255710 2.982605 22 C 4.477660 5.648436 6.065571 5.463701 4.270988 23 C 6.409070 7.601734 8.196472 7.757488 6.631768 24 C 6.519629 7.605299 7.969100 7.362840 6.276773 25 C 7.820448 8.817042 9.060657 8.394191 7.386410 26 C 8.935029 9.967889 10.305248 9.708651 8.692782 27 C 10.156717 11.126688 11.373099 10.733009 9.773913 28 C 10.394774 11.263644 11.339581 10.606151 9.728414 29 C 9.460368 10.265130 10.226467 9.421726 8.585556 30 C 8.139174 9.001233 9.030695 8.243690 7.338583 31 C 11.752284 12.573121 12.587753 11.835168 11.010182 32 H 4.711198 4.820896 5.014515 4.970343 4.786035 33 H 4.038453 5.139223 6.064688 6.009276 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262564 8.460769 9.133947 8.766016 7.656206 38 H 8.974818 10.075896 10.551278 10.042991 8.984581 39 H 11.033706 12.027655 12.334393 11.736921 10.766977 40 H 9.877107 10.584374 10.405795 9.537258 8.792070 41 H 7.477793 8.271750 8.187959 7.327391 6.460648 42 H 4.063708 5.011430 5.099783 4.184248 2.939016 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547542 1.468014 0.000000 26 C 6.010456 4.719319 3.011773 2.500729 1.397178 27 C 7.205016 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203005 4.253064 2.785264 29 C 6.454879 5.534888 4.956617 3.746843 2.414286 30 C 5.092368 4.154119 3.784283 2.471717 1.397916 31 C 8.775005 7.728047 6.605788 5.681092 4.213312 32 H 6.493450 7.732353 9.825940 9.944631 11.274392 33 H 4.644018 5.315294 6.714485 7.299639 8.749056 34 H 3.870530 4.583444 6.219694 6.559725 7.924878 35 H 6.000108 7.053456 9.130954 8.871199 9.900870 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931295 38 H 6.191049 4.831542 2.704730 2.735677 2.158687 39 H 8.137432 6.859310 5.045370 4.639825 3.394118 40 H 6.934154 6.174696 5.898707 4.612131 3.394926 41 H 4.461773 3.764199 4.055198 2.659209 2.141463 42 H 2.690030 3.883689 6.084165 5.897227 7.090285 43 H 2.824691 3.557194 5.283769 5.475852 6.797069 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433706 13.669890 13.855809 12.831344 11.510484 33 H 9.619303 10.968794 11.509256 10.800014 9.427968 34 H 8.924538 10.201571 10.579957 9.758794 8.417813 35 H 11.140978 12.162614 12.076066 10.946867 9.806291 36 H 6.237844 7.306336 7.293499 6.203945 4.908274 37 H 2.876026 4.206237 5.250975 5.289526 4.302834 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400257 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288226 9.436558 9.547713 8.533211 7.248836 43 H 7.799592 9.052602 9.415952 8.609929 7.284284 31 32 33 34 35 31 C 0.000000 32 H 15.207854 0.000000 33 H 12.928812 4.153570 0.000000 34 H 11.964325 4.994228 3.572078 0.000000 35 H 13.280477 5.614158 7.027090 4.251232 0.000000 36 H 8.608952 6.639791 5.408614 4.507400 5.821527 37 H 6.581282 10.686171 7.341753 6.964656 10.052455 38 H 4.567735 12.459284 9.360126 8.835127 11.415567 39 H 2.664615 14.568422 11.695900 11.010602 13.124816 40 H 2.667203 13.149483 11.415268 10.275584 11.068273 41 H 4.584696 10.739305 8.978310 7.870136 8.950767 42 H 10.869886 4.577122 3.827890 4.524858 6.133985 43 H 10.791520 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589911 2.204810 0.000000 39 H 8.304151 4.648185 2.447511 0.000000 40 H 6.526461 6.310842 4.945002 4.290606 0.000000 41 H 4.100061 4.783135 4.286676 4.943769 2.473746 42 H 2.673122 7.055217 8.455033 10.365361 8.872141 43 H 3.378780 6.106327 7.748866 9.869320 9.142179 41 42 43 41 H 0.000000 42 H 6.512740 0.000000 43 H 6.771173 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356218 0.0584773 0.0557155 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7707972386 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7355850480 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3033. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3083 473. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 873. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 2161 1823. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000512 -0.000000126 -0.000000315 2 9 -0.000001750 0.000001564 0.000000675 3 9 0.000000270 -0.000000020 0.000000101 4 8 -0.000001149 0.000000079 -0.000000440 5 1 -0.000001249 0.000000356 -0.000000155 6 7 -0.000002097 -0.000000192 -0.000001011 7 7 -0.000001084 -0.000000324 -0.000000694 8 7 -0.000001167 -0.000000389 -0.000000841 9 7 0.000000601 -0.000000160 0.000000121 10 7 0.000003291 -0.000000424 0.000000906 11 6 -0.000001690 -0.000000249 -0.000000814 12 6 -0.000001797 -0.000000339 -0.000000984 13 6 -0.000000649 -0.000000511 -0.000000722 14 6 -0.000000653 -0.000000064 -0.000000329 15 6 -0.000000662 0.000000353 0.000000095 16 6 -0.000001159 0.000000800 0.000000270 17 6 -0.000001205 0.000001235 0.000000582 18 6 -0.000000765 0.000001192 0.000000742 19 6 -0.000000285 0.000000858 0.000000545 20 6 -0.000000198 0.000000351 0.000000290 21 6 -0.000000045 -0.000000064 -0.000000093 22 6 0.000000013 -0.000000184 -0.000000082 23 6 0.000000006 -0.000000218 -0.000000183 24 6 0.000000647 -0.000000197 0.000000026 25 6 0.000001153 -0.000000256 0.000000218 26 6 0.000001183 -0.000000337 0.000000185 27 6 0.000001715 -0.000000406 0.000000336 28 6 0.000002267 -0.000000340 0.000000599 29 6 0.000002284 -0.000000255 0.000000641 30 6 0.000001718 -0.000000224 0.000000461 31 6 0.000002836 -0.000000361 0.000000811 32 1 -0.000001770 -0.000000116 -0.000000783 33 1 -0.000001954 -0.000000385 -0.000001101 34 1 -0.000001580 0.000000817 0.000000087 35 1 -0.000000758 0.000001544 0.000001042 36 1 0.000000365 -0.000000130 0.000000034 37 1 -0.000000112 -0.000000217 -0.000000253 38 1 0.000000757 -0.000000353 -0.000000007 39 1 0.000001733 -0.000000432 0.000000305 40 1 0.000002687 -0.000000232 0.000000840 41 1 0.000001715 -0.000000168 0.000000525 42 1 -0.000000243 -0.000000653 -0.000000656 43 1 -0.000000706 -0.000000826 -0.000000973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003291 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000076 RMS 0.000000018 Search for a local minimum. Step number 66 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 66 DE= 2.73D-11 DEPred=-6.22D-12 R=-4.39D+00 Trust test=-4.39D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 1 0 -1 1 0 Eigenvalues --- 0.00103 0.00373 0.00546 0.00637 0.01120 Eigenvalues --- 0.01185 0.01372 0.01513 0.01610 0.01840 Eigenvalues --- 0.01847 0.01879 0.01945 0.02071 0.02119 Eigenvalues --- 0.02122 0.02154 0.02183 0.02188 0.02225 Eigenvalues --- 0.02227 0.02237 0.02252 0.02254 0.02260 Eigenvalues --- 0.02306 0.02363 0.02470 0.02492 0.02523 Eigenvalues --- 0.02632 0.03559 0.03674 0.04747 0.05353 Eigenvalues --- 0.05566 0.06450 0.06489 0.07048 0.07491 Eigenvalues --- 0.07938 0.08219 0.09272 0.12135 0.12804 Eigenvalues --- 0.15539 0.15678 0.15896 0.15982 0.15991 Eigenvalues --- 0.16002 0.16010 0.16023 0.16057 0.16131 Eigenvalues --- 0.16147 0.16815 0.19850 0.21819 0.22052 Eigenvalues --- 0.22681 0.23017 0.23357 0.23639 0.23773 Eigenvalues --- 0.23968 0.24298 0.24851 0.24925 0.25014 Eigenvalues --- 0.25236 0.25781 0.25820 0.26034 0.26893 Eigenvalues --- 0.28148 0.29411 0.33095 0.33733 0.34859 Eigenvalues --- 0.34895 0.35413 0.35513 0.35804 0.35864 Eigenvalues --- 0.35877 0.35912 0.35954 0.36089 0.36239 Eigenvalues --- 0.36352 0.36465 0.36995 0.38721 0.40804 Eigenvalues --- 0.41161 0.41483 0.42236 0.42356 0.42976 Eigenvalues --- 0.43913 0.45191 0.45245 0.46237 0.46581 Eigenvalues --- 0.46975 0.47269 0.47428 0.48337 0.49980 Eigenvalues --- 0.50305 0.52161 0.52396 0.52646 0.53704 Eigenvalues --- 0.54403 0.54666 0.55622 0.56678 0.57241 Eigenvalues --- 0.60922 0.67353 1.28776 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-7.07090552D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02572365D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003493 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 -0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 -0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 -0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 -0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 -0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 -0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 -0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 -0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 -0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 -0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85222 -0.00000 0.00000 0.00000 0.00000 -2.85222 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02519 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09301 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90183 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 -0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00001 -0.00001 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07765 -0.00000 0.00000 -0.00006 -0.00006 -3.07771 D80 0.06462 -0.00000 0.00000 -0.00005 -0.00005 0.06457 D81 0.07536 -0.00000 0.00000 -0.00006 -0.00006 0.07530 D82 -3.06556 -0.00000 0.00000 -0.00006 -0.00006 -3.06561 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00001 -0.00001 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 -0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-7.223834D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233983 5.336064 7.763116 2 9 0 -0.209406 7.358264 1.454110 3 9 0 3.029546 10.099841 4.840811 4 8 0 2.783140 5.893664 5.091164 5 1 0 1.838053 5.707567 5.036013 6 7 0 4.851969 6.240119 1.504166 7 7 0 4.808759 8.241242 2.550048 8 7 0 4.710841 7.232911 3.444441 9 7 0 1.916312 7.709220 8.767770 10 7 0 -0.156719 9.187811 15.911222 11 6 0 4.895021 7.593336 1.406762 12 6 0 4.725925 6.052029 2.801493 13 6 0 4.463372 7.507986 4.834620 14 6 0 2.973947 7.286569 5.178664 15 6 0 2.074388 8.054476 4.161653 16 6 0 1.282075 7.344778 3.260267 17 6 0 0.549349 8.050797 2.323645 18 6 0 0.525391 9.443957 2.303936 19 6 0 1.347030 10.131582 3.171370 20 6 0 2.119876 9.440127 4.055791 21 6 0 2.621987 7.813804 6.505054 22 6 0 2.249861 7.098282 7.625131 23 6 0 1.780214 5.496556 9.376804 24 6 0 1.658580 6.838349 9.749277 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069374 6.441027 12.146906 27 6 0 0.701790 6.917129 13.391351 28 6 0 0.532257 8.290733 13.584709 29 6 0 0.734623 9.179574 12.524850 30 6 0 1.101647 8.693343 11.284923 31 6 0 0.152067 8.786249 14.868937 32 1 0 4.999114 8.114565 0.469850 33 1 0 4.645949 5.110886 3.316836 34 1 0 1.267085 6.266240 3.226291 35 1 0 -0.180106 9.936441 1.642549 36 1 0 2.637968 8.887359 6.627330 37 1 0 1.614069 4.623521 9.985538 38 1 0 1.201855 5.376796 12.016258 39 1 0 0.546972 6.233938 14.213243 40 1 0 0.602819 10.240442 12.678934 41 1 0 1.259927 9.370020 10.458575 42 1 0 4.745250 8.537402 5.020323 43 1 0 5.057018 6.840067 5.455603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061373 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443750 4.555198 0.964812 0.000000 6 N 6.844386 5.183653 5.417738 4.155315 4.673462 7 N 6.499662 5.211786 3.444936 4.008931 4.628674 8 N 5.327646 5.309044 3.604981 2.867283 3.621144 9 N 2.596559 7.624400 4.730261 4.191070 4.235416 10 N 9.324326 14.572512 11.555867 11.686224 11.591435 11 C 7.251182 5.110056 4.642764 4.574248 5.106138 12 C 5.598222 5.280074 4.839556 3.007007 3.667634 13 C 4.273583 5.769325 2.962027 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408633 1.950346 15 C 4.515060 3.609878 2.357350 2.456711 2.515619 16 C 5.021625 2.342412 3.625211 2.776889 2.478477 17 C 6.308377 1.345883 4.084860 4.159592 3.808993 18 C 7.042493 2.369018 3.624460 5.046845 4.811230 19 C 6.698344 3.614244 2.370423 4.869083 4.825961 20 C 5.531782 4.065520 1.370758 3.753574 3.869401 21 C 2.805791 5.808298 2.856881 2.389977 2.684933 22 C 1.767684 6.648088 4.167697 2.855955 2.967693 23 C 1.683940 8.378163 6.582271 4.419306 4.346301 24 C 2.555932 8.518772 6.050613 4.884167 4.850333 25 C 3.983919 9.739917 7.053200 6.339976 6.281830 26 C 4.668498 10.807982 8.402869 7.281489 7.189827 27 C 6.043543 11.980091 9.415935 8.618155 8.518556 28 C 6.746621 12.188970 9.271735 9.107838 9.025411 29 C 6.300378 11.259202 8.072051 8.381725 8.327968 30 C 4.995661 10.007306 6.871798 7.002019 6.964626 31 C 8.168895 13.495458 10.515166 10.530643 10.440652 32 H 8.279961 5.354385 5.189010 5.585651 6.052751 33 H 5.063367 5.665238 5.461221 2.689060 3.346025 34 H 4.731056 2.552091 4.517681 2.432074 1.978184 35 H 8.028240 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142710 7.646036 5.189883 5.071797 38 H 4.376776 10.838674 8.782634 7.122116 7.016978 39 H 6.727283 12.830888 10.437953 9.398328 9.282538 40 H 7.132944 11.617372 8.206396 9.012354 8.971454 41 H 4.948444 9.342724 5.934935 6.573761 6.569016 42 H 4.906928 6.217464 2.327462 3.293060 4.057093 43 H 3.944131 6.634432 3.887767 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970966 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799755 14.336608 13 C 3.584748 2.424092 1.438577 4.690169 12.118505 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179455 2.853111 4.621743 12.013103 16 C 4.128959 3.707501 3.435531 5.555868 12.865208 17 C 4.739477 4.269672 4.386700 6.596364 13.653336 18 C 5.442746 4.455820 4.869031 6.835578 13.626779 19 C 5.496149 3.992868 4.448830 6.124673 12.862962 20 C 4.920892 3.306763 3.458128 5.023965 12.074675 21 C 5.697208 4.539465 3.750746 2.372510 9.903792 22 C 6.706237 5.797480 4.853114 1.337956 8.877898 23 C 8.483337 7.956757 6.840792 2.298984 7.750851 24 C 8.862137 7.982521 7.015906 1.337236 6.839945 25 C 10.280804 9.280531 8.375349 2.432201 5.372172 26 C 11.296739 10.455785 9.466797 3.707313 4.818527 27 C 12.609025 11.668518 10.729083 4.845613 3.498969 28 C 12.992477 11.834469 11.018375 5.045460 2.586909 29 C 12.126352 10.815532 10.102160 4.204043 3.501724 30 C 10.758552 9.499743 8.753988 2.822806 4.819816 31 C 14.394060 13.180927 12.398161 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314731 33 H 2.145550 3.227011 2.126848 6.626835 14.082098 34 H 3.977158 4.111131 3.583503 5.762957 13.094665 35 H 6.245296 5.346590 5.871733 7.753984 14.288318 36 H 6.177094 4.664121 4.143040 2.547604 9.700062 37 H 9.221229 8.864562 7.693170 3.331043 7.686492 38 H 11.161216 10.527295 9.446386 4.062429 5.616076 39 H 13.418409 12.578642 11.588911 5.805577 3.479034 40 H 12.606875 11.148141 10.544996 4.840408 3.483191 41 H 10.143003 8.741462 8.103957 2.459252 5.636616 42 H 4.201460 2.488776 2.046042 4.767823 11.960936 43 H 4.001979 3.235301 2.078205 4.646495 11.917002 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706991 3.553291 2.558529 1.394249 17 C 4.464842 4.654804 4.681796 3.822807 2.388312 18 C 4.829429 5.421920 5.065574 4.349001 2.789473 19 C 4.705824 5.310037 4.400141 3.843200 2.413313 20 C 4.257866 4.454656 3.135557 2.574508 1.390433 21 C 5.586400 4.609422 2.504910 1.470089 2.418535 22 C 6.775696 5.522048 3.585309 2.558310 3.597329 23 C 8.810226 7.226374 5.645939 4.717364 5.816123 24 C 8.980096 7.635353 5.698169 4.777196 5.733533 25 C 10.333737 9.060111 7.016696 6.142638 7.003920 26 C 11.459235 10.042829 8.131860 7.273151 8.208381 27 C 12.714984 11.361653 9.365696 8.529210 9.400261 28 C 12.954631 11.784583 9.624470 8.810890 9.551333 29 C 11.976516 10.966116 8.708468 7.909772 8.544230 30 C 10.638504 9.595859 7.369714 6.539948 7.217710 31 C 14.323017 13.191639 10.995855 10.203600 10.903061 32 H 1.077182 3.124939 4.439164 5.192284 4.710313 33 H 3.142129 1.075976 2.843078 3.315960 3.998921 34 H 4.270105 3.491406 3.787467 2.786792 2.173575 35 H 5.594877 6.364035 6.135845 5.428994 3.869163 36 H 5.832934 5.199586 2.906644 2.184959 2.662870 37 H 9.652971 7.958316 6.555199 5.661019 6.775027 38 H 11.450499 9.888727 8.170398 7.317120 8.344226 39 H 13.592625 12.154209 10.243045 9.413919 10.328689 40 H 12.348766 11.493765 9.159882 8.402479 8.915606 41 H 9.914930 9.036211 6.734843 5.929258 6.484229 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541750 4.672919 4.970161 4.255709 2.982604 22 C 4.477657 5.648432 6.065567 5.463698 4.270986 23 C 6.409064 7.601726 8.196464 7.757482 6.631765 24 C 6.519623 7.605291 7.969091 7.362834 6.276769 25 C 7.820441 8.817032 9.060647 8.394183 7.386405 26 C 8.935008 9.967860 10.305220 9.708632 8.692772 27 C 10.156697 11.126660 11.373071 10.732989 9.773902 28 C 10.394766 11.263633 11.339568 10.606141 9.728408 29 C 9.460374 10.265137 10.226473 9.421728 8.585556 30 C 8.139182 9.001244 9.030704 8.243694 7.338584 31 C 11.752276 12.573109 12.587740 11.835157 11.010175 32 H 4.711197 4.820895 5.014514 4.970341 4.786032 33 H 4.038456 5.139226 6.064690 6.009278 5.066501 34 H 1.079177 2.124750 3.390978 3.866559 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893363 2.680818 37 H 7.262557 8.460760 9.133939 8.766011 7.656203 38 H 8.974786 10.075853 10.551237 10.042964 8.984568 39 H 11.033678 12.027616 12.334354 11.736895 10.766964 40 H 9.877123 10.584395 10.405814 9.537268 8.792073 41 H 7.477817 8.271781 8.187988 7.327409 6.460655 42 H 4.063710 5.011431 5.099785 4.184249 2.939017 43 H 4.395956 5.620864 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796046 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719320 3.011774 2.500730 1.397178 27 C 7.205017 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253065 2.785265 29 C 6.454875 5.534887 4.956619 3.746843 2.414286 30 C 5.092364 4.154118 3.784285 2.471717 1.397916 31 C 8.775004 7.728047 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825942 9.944631 11.274391 33 H 4.644020 5.315297 6.714491 7.299644 8.749061 34 H 3.870529 4.583441 6.219688 6.559720 7.924872 35 H 6.000105 7.053451 9.130944 8.871189 9.900858 36 H 1.080614 2.084953 4.448921 3.860596 4.914488 37 H 4.827792 3.478534 1.077196 2.227838 2.931297 38 H 6.191055 4.831546 2.704729 2.735679 2.158688 39 H 8.137435 6.859311 5.045370 4.639825 3.394119 40 H 6.934148 6.174694 5.898709 4.612131 3.394926 41 H 4.461765 3.764196 4.055201 2.659209 2.141463 42 H 2.690030 3.883690 6.084168 5.897230 7.090288 43 H 2.824692 3.557198 5.283776 5.475859 6.797075 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433713 13.669896 13.855807 12.831335 11.510475 33 H 9.619319 10.968808 11.509262 10.800010 9.427963 34 H 8.924517 10.201551 10.579951 9.758802 8.417822 35 H 11.140944 12.162579 12.076051 10.946874 9.806302 36 H 6.237848 7.306338 7.293497 6.203938 4.908268 37 H 2.876027 4.206239 5.250980 5.289532 4.302839 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288246 9.436575 9.547714 8.533196 7.248818 43 H 7.799620 9.052627 9.415958 8.609916 7.284268 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928817 4.153570 0.000000 34 H 11.964318 4.994228 3.572081 0.000000 35 H 13.280461 5.614158 7.027092 4.251232 0.000000 36 H 8.608950 6.639788 5.408614 4.507400 5.821526 37 H 6.581287 10.686171 7.341758 6.964650 10.052445 38 H 4.567735 12.459298 9.360152 8.835094 11.415517 39 H 2.664615 14.568432 11.695920 11.010573 13.124768 40 H 2.667203 13.149468 11.415258 10.275601 11.068296 41 H 4.584696 10.739289 8.978297 7.870161 8.950801 42 H 10.869887 4.577123 3.827890 4.524860 6.133987 43 H 10.791526 5.146400 2.780893 4.434264 7.180138 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589919 2.204805 0.000000 39 H 8.304155 4.648186 2.447511 0.000000 40 H 6.526452 6.310848 4.945001 4.290606 0.000000 41 H 4.100049 4.783141 4.286676 4.943769 2.473745 42 H 2.673121 7.055219 8.455069 10.365388 8.872113 43 H 3.378780 6.106332 7.748913 9.869356 9.142152 41 42 43 41 H 0.000000 42 H 6.512704 0.000000 43 H 6.771137 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356215 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709753161 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357631248 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= 0.000051 -0.000029 0.000016 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2141. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 3019 2927. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2141. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2772 97. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000567 -0.000000176 -0.000000371 2 9 -0.000001722 0.000001607 0.000000715 3 9 0.000000246 -0.000000006 0.000000073 4 8 -0.000001148 -0.000000010 -0.000000404 5 1 -0.000001209 0.000000386 -0.000000153 6 7 -0.000002163 -0.000000235 -0.000000963 7 7 -0.000001137 -0.000000327 -0.000000731 8 7 -0.000001166 -0.000000442 -0.000000778 9 7 0.000000599 -0.000000187 0.000000079 10 7 0.000003286 -0.000000408 0.000000939 11 6 -0.000001602 -0.000000180 -0.000000820 12 6 -0.000001773 -0.000000349 -0.000001044 13 6 -0.000000645 -0.000000531 -0.000000719 14 6 -0.000000609 -0.000000058 -0.000000242 15 6 -0.000000691 0.000000501 0.000000058 16 6 -0.000001230 0.000000804 0.000000205 17 6 -0.000001255 0.000001144 0.000000509 18 6 -0.000000728 0.000001226 0.000000755 19 6 -0.000000178 0.000000730 0.000000660 20 6 -0.000000251 0.000000446 0.000000229 21 6 -0.000000044 -0.000000147 -0.000000084 22 6 0.000000097 -0.000000048 -0.000000122 23 6 0.000000026 -0.000000180 -0.000000125 24 6 0.000000547 -0.000000222 0.000000040 25 6 0.000001187 -0.000000273 0.000000259 26 6 0.000001187 -0.000000320 0.000000168 27 6 0.000001750 -0.000000357 0.000000356 28 6 0.000002267 -0.000000330 0.000000590 29 6 0.000002243 -0.000000278 0.000000644 30 6 0.000001708 -0.000000216 0.000000495 31 6 0.000002848 -0.000000402 0.000000741 32 1 -0.000001769 -0.000000115 -0.000000788 33 1 -0.000001966 -0.000000377 -0.000001086 34 1 -0.000001577 0.000000824 0.000000096 35 1 -0.000000782 0.000001547 0.000001018 36 1 0.000000376 -0.000000133 0.000000027 37 1 -0.000000108 -0.000000234 -0.000000225 38 1 0.000000787 -0.000000366 -0.000000014 39 1 0.000001745 -0.000000428 0.000000306 40 1 0.000002676 -0.000000249 0.000000834 41 1 0.000001689 -0.000000171 0.000000510 42 1 -0.000000240 -0.000000650 -0.000000649 43 1 -0.000000706 -0.000000810 -0.000000988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003286 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000022 Search for a local minimum. Step number 67 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 67 DE= -2.23D-11 DEPred=-7.22D-12 R= 3.08D+00 Trust test= 3.08D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 1 0 -1 1 0 Eigenvalues --- 0.00105 0.00382 0.00547 0.00637 0.01114 Eigenvalues --- 0.01183 0.01367 0.01514 0.01610 0.01840 Eigenvalues --- 0.01854 0.01880 0.01933 0.02072 0.02119 Eigenvalues --- 0.02122 0.02156 0.02183 0.02188 0.02225 Eigenvalues --- 0.02227 0.02238 0.02251 0.02254 0.02260 Eigenvalues --- 0.02306 0.02362 0.02470 0.02492 0.02523 Eigenvalues --- 0.02633 0.03559 0.03672 0.04752 0.05354 Eigenvalues --- 0.05566 0.06447 0.06490 0.07047 0.07488 Eigenvalues --- 0.07940 0.08220 0.09270 0.12140 0.12804 Eigenvalues --- 0.15541 0.15673 0.15893 0.15982 0.15990 Eigenvalues --- 0.16002 0.16010 0.16023 0.16055 0.16131 Eigenvalues --- 0.16147 0.16806 0.19839 0.21799 0.22052 Eigenvalues --- 0.22673 0.23017 0.23349 0.23637 0.23771 Eigenvalues --- 0.23969 0.24302 0.24853 0.24926 0.25014 Eigenvalues --- 0.25234 0.25786 0.25822 0.26037 0.26905 Eigenvalues --- 0.28156 0.29402 0.33096 0.33744 0.34854 Eigenvalues --- 0.34896 0.35410 0.35514 0.35804 0.35863 Eigenvalues --- 0.35877 0.35911 0.35954 0.36090 0.36240 Eigenvalues --- 0.36353 0.36467 0.36991 0.38707 0.40808 Eigenvalues --- 0.41152 0.41448 0.42244 0.42358 0.42976 Eigenvalues --- 0.43911 0.45192 0.45235 0.46238 0.46577 Eigenvalues --- 0.46974 0.47269 0.47431 0.48346 0.49989 Eigenvalues --- 0.50308 0.52157 0.52407 0.52645 0.53699 Eigenvalues --- 0.54401 0.54666 0.55612 0.56690 0.57244 Eigenvalues --- 0.60913 0.67325 1.28772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.00835277D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.05371918D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003793 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 -0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91886 -0.00000 0.00000 0.00000 0.00000 2.91886 R19 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 -0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 -0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 -0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 -0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 -0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13431 D5 -2.85222 0.00000 0.00000 0.00000 0.00000 -2.85222 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 0.00000 0.00000 3.02519 D19 -0.11895 0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09302 D46 -3.03093 0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90183 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00001 0.00001 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07771 0.00000 0.00000 0.00006 0.00006 -3.07765 D80 0.06457 0.00000 0.00000 0.00006 0.00006 0.06463 D81 0.07530 0.00000 0.00000 0.00006 0.00006 0.07536 D82 -3.06561 0.00000 0.00000 0.00006 0.00006 -3.06555 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00001 0.00001 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 -0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-9.137567D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233962 5.336064 7.763112 2 9 0 -0.209398 7.358293 1.454098 3 9 0 3.029562 10.099840 4.840816 4 8 0 2.783122 5.893664 5.091162 5 1 0 1.838034 5.707576 5.036008 6 7 0 4.851963 6.240104 1.504169 7 7 0 4.808770 8.241227 2.550053 8 7 0 4.710838 7.232896 3.444445 9 7 0 1.916307 7.709221 8.767770 10 7 0 -0.156708 9.187806 15.911228 11 6 0 4.895030 7.593321 1.406767 12 6 0 4.725914 6.052015 2.801496 13 6 0 4.463368 7.507973 4.834623 14 6 0 2.973940 7.286568 5.178663 15 6 0 2.074391 8.054484 4.161651 16 6 0 1.282075 7.344793 3.260260 17 6 0 0.549359 8.050820 2.323636 18 6 0 0.525413 9.443979 2.303929 19 6 0 1.347053 10.131596 3.171367 20 6 0 2.119891 9.440135 4.055791 21 6 0 2.621982 7.813803 6.505053 22 6 0 2.249851 7.098283 7.625129 23 6 0 1.780198 5.496557 9.376802 24 6 0 1.658573 6.838350 9.749277 25 6 0 1.271824 7.320941 11.080665 26 6 0 1.069439 6.441032 12.146922 27 6 0 0.701858 6.917132 13.391369 28 6 0 0.532261 8.290730 13.584712 29 6 0 0.734559 9.179567 12.524837 30 6 0 1.101581 8.693337 11.284908 31 6 0 0.152074 8.786244 14.868942 32 1 0 4.999131 8.114549 0.469855 33 1 0 4.645927 5.110872 3.316838 34 1 0 1.267077 6.266255 3.226284 35 1 0 -0.180077 9.936470 1.642539 36 1 0 2.637970 8.887358 6.627331 37 1 0 1.614045 4.623523 9.985535 38 1 0 1.201975 5.376805 12.016287 39 1 0 0.547094 6.233945 14.213275 40 1 0 0.602705 10.240431 12.678909 41 1 0 1.259809 9.370012 10.458548 42 1 0 4.745254 8.537386 5.020328 43 1 0 5.057007 6.840049 5.455608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061379 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932398 4.220820 0.000000 5 H 2.780625 4.443752 4.555198 0.964812 0.000000 6 N 6.844383 5.183651 5.417741 4.155315 4.673462 7 N 6.499661 5.211785 3.444940 4.008932 4.628675 8 N 5.327642 5.309042 3.604984 2.867283 3.621144 9 N 2.596559 7.624406 4.730261 4.191070 4.235417 10 N 9.324324 14.572526 11.555871 11.686223 11.591437 11 C 7.251180 5.110055 4.642768 4.574249 5.106139 12 C 5.598218 5.280071 4.839558 3.007006 3.667633 13 C 4.273580 5.769324 2.962028 2.344149 3.189728 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515063 3.609878 2.357350 2.456712 2.515620 16 C 5.021629 2.342412 3.625211 2.776890 2.478478 17 C 6.308382 1.345883 4.084861 4.159593 3.808994 18 C 7.042499 2.369018 3.624460 5.046846 4.811231 19 C 6.698348 3.614244 2.370423 4.869083 4.825962 20 C 5.531785 4.065521 1.370758 3.753575 3.869401 21 C 2.805792 5.808300 2.856881 2.389977 2.684933 22 C 1.767684 6.648093 4.167697 2.855954 2.967694 23 C 1.683940 8.378173 6.582271 4.419305 4.346304 24 C 2.555932 8.518782 6.050613 4.884166 4.850336 25 C 3.983918 9.739929 7.053201 6.339976 6.281832 26 C 4.668497 10.808020 8.402866 7.281489 7.189840 27 C 6.043542 11.980128 9.415934 8.618155 8.518567 28 C 6.746619 12.188983 9.271738 9.107837 9.025413 29 C 6.300377 11.259190 8.072058 8.381724 8.327961 30 C 4.995660 10.007289 6.871804 7.002017 6.964617 31 C 8.168894 13.495471 10.515170 10.530642 10.440654 32 H 8.279960 5.354385 5.189015 5.585652 6.052752 33 H 5.063362 5.665235 5.461222 2.689058 3.346022 34 H 4.731060 2.552091 4.517681 2.432074 1.978185 35 H 8.028246 2.585220 4.534033 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142720 7.646037 5.189884 5.071800 38 H 4.376774 10.838732 8.782626 7.122115 7.016999 39 H 6.727281 12.830941 10.437950 9.398327 9.282554 40 H 7.132943 11.617341 8.206407 9.012353 8.971441 41 H 4.948443 9.342682 5.934947 6.573759 6.568997 42 H 4.906925 6.217462 2.327463 3.293061 4.057093 43 H 3.944126 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441562 12 C 1.316937 2.205162 1.344653 6.799754 14.336606 13 C 3.584748 2.424092 1.438577 4.690167 12.118503 14 C 4.257225 3.344782 2.455037 3.765490 11.340354 15 C 4.250775 3.179457 2.853111 4.621745 12.013109 16 C 4.128958 3.707501 3.435529 5.555873 12.865216 17 C 4.739475 4.269672 4.386698 6.596370 13.653348 18 C 5.442745 4.455821 4.869030 6.835584 13.626794 19 C 5.496149 3.992870 4.448829 6.124678 12.862974 20 C 4.920893 3.306765 3.458129 5.023968 12.074683 21 C 5.697209 4.539466 3.750746 2.372510 9.903794 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483333 7.956755 6.840788 2.298984 7.750849 24 C 8.862135 7.982520 7.015903 1.337236 6.839944 25 C 10.280801 9.280530 8.375346 2.432201 5.372172 26 C 11.296728 10.455773 9.466781 3.707312 4.818527 27 C 12.609015 11.668508 10.729069 4.845613 3.498969 28 C 12.992475 11.834470 11.018373 5.045460 2.586909 29 C 12.126359 10.815543 10.102170 4.204045 3.501724 30 C 10.758558 9.499755 8.753999 2.822809 4.819816 31 C 14.394059 13.180928 12.398159 6.441801 1.158861 32 H 2.145929 2.092728 3.115864 8.861348 16.314734 33 H 2.145550 3.227011 2.126848 6.626832 14.082093 34 H 3.977156 4.111130 3.583501 5.762961 13.094672 35 H 6.245294 5.346590 5.871731 7.753991 14.288336 36 H 6.177095 4.664124 4.143041 2.547604 9.700064 37 H 9.221227 8.864561 7.693167 3.331043 7.686487 38 H 11.161197 10.527272 9.446357 4.062425 5.616076 39 H 13.418394 12.578625 11.588890 5.805576 3.479034 40 H 12.606888 11.148162 10.545015 4.840411 3.483190 41 H 10.143017 8.741485 8.103981 2.459257 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960936 43 H 4.001980 3.235300 2.078205 4.646491 11.916996 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244041 3.200696 1.544597 0.000000 15 C 3.969642 3.590331 2.541413 1.559871 0.000000 16 C 4.068249 3.706989 3.553291 2.558529 1.394249 17 C 4.464842 4.654802 4.681795 3.822807 2.388312 18 C 4.829430 5.421919 5.065573 4.349001 2.789473 19 C 4.705825 5.310036 4.400141 3.843200 2.413313 20 C 4.257869 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522046 3.585307 2.558310 3.597331 23 C 8.810224 7.226369 5.645935 4.717364 5.816127 24 C 8.980095 7.635349 5.698166 4.777195 5.733537 25 C 10.333736 9.060107 7.016692 6.142638 7.003924 26 C 11.459225 10.042815 8.131841 7.273149 8.208393 27 C 12.714976 11.361640 9.365680 8.529207 9.400272 28 C 12.954631 11.784580 9.624467 8.810891 9.551338 29 C 11.976526 10.966123 8.708480 7.909775 8.544228 30 C 10.638513 9.595867 7.369727 6.539951 7.217707 31 C 14.323018 13.191636 10.995853 10.203600 10.903066 32 H 1.077182 3.124939 4.439164 5.192285 4.710315 33 H 3.142129 1.075976 2.843078 3.315959 3.998919 34 H 4.270104 3.491403 3.787466 2.786791 2.173575 35 H 5.594877 6.364033 6.135844 5.428995 3.869163 36 H 5.832936 5.199586 2.906645 2.184959 2.662871 37 H 9.652970 7.958312 6.555196 5.661019 6.775031 38 H 11.450481 9.888702 8.170364 7.317113 8.344242 39 H 13.592612 12.154190 10.243020 9.413915 10.328705 40 H 12.348782 11.493779 9.159905 8.402485 8.915599 41 H 9.914948 9.036229 6.734872 5.929264 6.484217 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672921 4.970163 4.255710 2.982605 22 C 4.477660 5.648436 6.065571 5.463701 4.270988 23 C 6.409070 7.601734 8.196472 7.757488 6.631768 24 C 6.519630 7.605299 7.969100 7.362840 6.276773 25 C 7.820448 8.817042 9.060658 8.394191 7.386410 26 C 8.935030 9.967891 10.305250 9.708653 8.692783 27 C 10.156718 11.126689 11.373101 10.733010 9.773913 28 C 10.394774 11.263644 11.339581 10.606151 9.728414 29 C 9.460367 10.265128 10.226466 9.421725 8.585556 30 C 8.139173 9.001232 9.030693 8.243689 7.338583 31 C 11.752284 12.573121 12.587754 11.835169 11.010182 32 H 4.711198 4.820896 5.014516 4.970344 4.786036 33 H 4.038453 5.139223 6.064688 6.009276 5.066500 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262564 8.460769 9.133947 8.766017 7.656206 38 H 8.974820 10.075899 10.551281 10.042993 8.984582 39 H 11.033708 12.027658 12.334395 11.736923 10.766978 40 H 9.877105 10.584371 10.405793 9.537256 8.792070 41 H 7.477791 8.271747 8.187956 7.327389 6.460647 42 H 4.063708 5.011430 5.099783 4.184248 2.939016 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547542 1.468014 0.000000 26 C 6.010456 4.719318 3.011773 2.500729 1.397178 27 C 7.205015 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203005 4.253064 2.785264 29 C 6.454880 5.534888 4.956616 3.746843 2.414286 30 C 5.092368 4.154119 3.784283 2.471717 1.397916 31 C 8.775006 7.728047 6.605788 5.681092 4.213312 32 H 6.493451 7.732353 9.825940 9.944631 11.274392 33 H 4.644018 5.315294 6.714485 7.299639 8.749056 34 H 3.870530 4.583444 6.219694 6.559725 7.924878 35 H 6.000108 7.053456 9.130954 8.871199 9.900870 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931295 38 H 6.191048 4.831542 2.704730 2.735677 2.158687 39 H 8.137432 6.859310 5.045370 4.639825 3.394118 40 H 6.934154 6.174696 5.898706 4.612131 3.394926 41 H 4.461773 3.764200 4.055198 2.659209 2.141463 42 H 2.690030 3.883689 6.084164 5.897226 7.090285 43 H 2.824691 3.557194 5.283768 5.475852 6.797068 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433706 13.669890 13.855809 12.831345 11.510485 33 H 9.619302 10.968793 11.509256 10.800014 9.427968 34 H 8.924539 10.201572 10.579957 9.758793 8.417811 35 H 11.140981 12.162616 12.076067 10.946866 9.806290 36 H 6.237844 7.306335 7.293499 6.203945 4.908275 37 H 2.876026 4.206237 5.250975 5.289525 4.302834 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400257 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288224 9.436557 9.547713 8.533213 7.248837 43 H 7.799590 9.052601 9.415952 8.609930 7.284286 31 32 33 34 35 31 C 0.000000 32 H 15.207854 0.000000 33 H 12.928812 4.153570 0.000000 34 H 11.964325 4.994229 3.572078 0.000000 35 H 13.280478 5.614159 7.027090 4.251232 0.000000 36 H 8.608952 6.639791 5.408614 4.507400 5.821527 37 H 6.581282 10.686171 7.341753 6.964656 10.052456 38 H 4.567735 12.459283 9.360124 8.835130 11.415571 39 H 2.664615 14.568421 11.695899 11.010604 13.124819 40 H 2.667203 13.149484 11.415270 10.275582 11.068270 41 H 4.584696 10.739306 8.978312 7.870134 8.950763 42 H 10.869886 4.577122 3.827890 4.524859 6.133985 43 H 10.791520 5.146400 2.780895 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589910 2.204810 0.000000 39 H 8.304150 4.648185 2.447512 0.000000 40 H 6.526462 6.310841 4.945002 4.290606 0.000000 41 H 4.100062 4.783135 4.286676 4.943769 2.473746 42 H 2.673122 7.055216 8.455030 10.365359 8.872143 43 H 3.378780 6.106326 7.748862 9.869317 9.142181 41 42 43 41 H 0.000000 42 H 6.512743 0.000000 43 H 6.771177 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356219 0.0584773 0.0557155 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7707862835 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7355740932 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= -0.000056 0.000032 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 756. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1677 173. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 756. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2716 1646. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000503 -0.000000125 -0.000000340 2 9 -0.000001753 0.000001565 0.000000675 3 9 0.000000235 -0.000000052 0.000000070 4 8 -0.000001154 0.000000082 -0.000000447 5 1 -0.000001245 0.000000358 -0.000000151 6 7 -0.000002099 -0.000000200 -0.000001009 7 7 -0.000001084 -0.000000319 -0.000000691 8 7 -0.000001165 -0.000000391 -0.000000844 9 7 0.000000602 -0.000000148 0.000000121 10 7 0.000003284 -0.000000416 0.000000927 11 6 -0.000001691 -0.000000247 -0.000000813 12 6 -0.000001799 -0.000000339 -0.000000983 13 6 -0.000000636 -0.000000505 -0.000000725 14 6 -0.000000659 -0.000000089 -0.000000316 15 6 -0.000000673 0.000000411 0.000000077 16 6 -0.000001161 0.000000791 0.000000270 17 6 -0.000001204 0.000001215 0.000000583 18 6 -0.000000758 0.000001215 0.000000747 19 6 -0.000000255 0.000000803 0.000000578 20 6 -0.000000182 0.000000391 0.000000301 21 6 -0.000000046 -0.000000045 -0.000000084 22 6 0.000000014 -0.000000187 -0.000000105 23 6 0.000000000 -0.000000225 -0.000000169 24 6 0.000000652 -0.000000192 0.000000039 25 6 0.000001150 -0.000000254 0.000000214 26 6 0.000001181 -0.000000338 0.000000213 27 6 0.000001710 -0.000000358 0.000000345 28 6 0.000002259 -0.000000324 0.000000619 29 6 0.000002274 -0.000000290 0.000000680 30 6 0.000001706 -0.000000205 0.000000481 31 6 0.000002867 -0.000000398 0.000000716 32 1 -0.000001770 -0.000000116 -0.000000784 33 1 -0.000001953 -0.000000381 -0.000001105 34 1 -0.000001579 0.000000813 0.000000085 35 1 -0.000000763 0.000001547 0.000001035 36 1 0.000000364 -0.000000139 0.000000031 37 1 -0.000000115 -0.000000229 -0.000000246 38 1 0.000000760 -0.000000359 -0.000000009 39 1 0.000001738 -0.000000431 0.000000296 40 1 0.000002688 -0.000000242 0.000000831 41 1 0.000001715 -0.000000168 0.000000519 42 1 -0.000000245 -0.000000655 -0.000000658 43 1 -0.000000710 -0.000000825 -0.000000975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003284 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000016 Search for a local minimum. Step number 68 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 68 DE= -1.36D-12 DEPred=-9.14D-12 R= 1.49D-01 Trust test= 1.49D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00103 0.00376 0.00547 0.00636 0.01119 Eigenvalues --- 0.01186 0.01370 0.01513 0.01610 0.01840 Eigenvalues --- 0.01849 0.01880 0.01941 0.02072 0.02119 Eigenvalues --- 0.02122 0.02155 0.02183 0.02188 0.02225 Eigenvalues --- 0.02227 0.02237 0.02252 0.02254 0.02260 Eigenvalues --- 0.02306 0.02363 0.02470 0.02492 0.02523 Eigenvalues --- 0.02633 0.03559 0.03672 0.04748 0.05354 Eigenvalues --- 0.05566 0.06449 0.06490 0.07046 0.07489 Eigenvalues --- 0.07940 0.08219 0.09272 0.12136 0.12804 Eigenvalues --- 0.15528 0.15673 0.15895 0.15982 0.15990 Eigenvalues --- 0.16002 0.16010 0.16023 0.16056 0.16131 Eigenvalues --- 0.16147 0.16804 0.19847 0.21815 0.22052 Eigenvalues --- 0.22683 0.23017 0.23357 0.23638 0.23769 Eigenvalues --- 0.23967 0.24299 0.24850 0.24927 0.25015 Eigenvalues --- 0.25236 0.25779 0.25821 0.26039 0.26905 Eigenvalues --- 0.28158 0.29418 0.33100 0.33735 0.34860 Eigenvalues --- 0.34897 0.35410 0.35514 0.35805 0.35863 Eigenvalues --- 0.35877 0.35912 0.35954 0.36090 0.36241 Eigenvalues --- 0.36354 0.36466 0.36998 0.38724 0.40808 Eigenvalues --- 0.41164 0.41489 0.42243 0.42359 0.42977 Eigenvalues --- 0.43916 0.45193 0.45236 0.46239 0.46580 Eigenvalues --- 0.46977 0.47269 0.47430 0.48347 0.49989 Eigenvalues --- 0.50306 0.52153 0.52407 0.52645 0.53697 Eigenvalues --- 0.54398 0.54668 0.55616 0.56702 0.57242 Eigenvalues --- 0.60926 0.67341 1.28774 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-4.26642253D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02629742D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002459 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 -0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 -0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91886 0.00000 0.00000 0.00000 0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 -0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 -0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 -0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 -0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 -0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 -0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 -0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 -0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85222 -0.00000 0.00000 -0.00000 -0.00000 -2.85223 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02519 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24490 D24 2.93062 0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09302 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90183 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 -0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 -0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 -0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00000 -0.00000 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07765 -0.00000 0.00000 -0.00004 -0.00004 -3.07769 D80 0.06463 -0.00000 0.00000 -0.00004 -0.00004 0.06459 D81 0.07536 -0.00000 0.00000 -0.00004 -0.00004 0.07532 D82 -3.06555 -0.00000 0.00000 -0.00004 -0.00004 -3.06559 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00000 -0.00000 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 -0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.718492D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233976 5.336064 7.763115 2 9 0 -0.209402 7.358274 1.454105 3 9 0 3.029551 10.099841 4.840813 4 8 0 2.783133 5.893664 5.091163 5 1 0 1.838046 5.707571 5.036012 6 7 0 4.851966 6.240114 1.504167 7 7 0 4.808762 8.241237 2.550050 8 7 0 4.710839 7.232906 3.444443 9 7 0 1.916310 7.709220 8.767771 10 7 0 -0.156715 9.187809 15.911224 11 6 0 4.895024 7.593331 1.406764 12 6 0 4.725921 6.052024 2.801494 13 6 0 4.463370 7.507982 4.834621 14 6 0 2.973944 7.286569 5.178664 15 6 0 2.074389 8.054479 4.161652 16 6 0 1.282075 7.344783 3.260264 17 6 0 0.549353 8.050805 2.323641 18 6 0 0.525400 9.443965 2.303933 19 6 0 1.347038 10.131587 3.171368 20 6 0 2.119881 9.440130 4.055791 21 6 0 2.621985 7.813804 6.505054 22 6 0 2.249858 7.098282 7.625130 23 6 0 1.780210 5.496556 9.376804 24 6 0 1.658578 6.838349 9.749277 25 6 0 1.271826 7.320941 11.080665 26 6 0 1.069397 6.441029 12.146912 27 6 0 0.701814 6.917130 13.391358 28 6 0 0.532259 8.290732 13.584710 29 6 0 0.734600 9.179571 12.524845 30 6 0 1.101624 8.693341 11.284918 31 6 0 0.152070 8.786247 14.868939 32 1 0 4.999119 8.114560 0.469852 33 1 0 4.645941 5.110881 3.316837 34 1 0 1.267083 6.266245 3.226288 35 1 0 -0.180094 9.936451 1.642543 36 1 0 2.637968 8.887359 6.627330 37 1 0 1.614062 4.623521 9.985538 38 1 0 1.201897 5.376799 12.016269 39 1 0 0.547015 6.233940 14.213255 40 1 0 0.602779 10.240438 12.678925 41 1 0 1.259886 9.370017 10.458566 42 1 0 4.745251 8.537397 5.020325 43 1 0 5.057014 6.840061 5.455605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061377 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443751 4.555198 0.964812 0.000000 6 N 6.844385 5.183651 5.417739 4.155315 4.673462 7 N 6.499661 5.211784 3.444938 4.008931 4.628675 8 N 5.327644 5.309043 3.604982 2.867283 3.621144 9 N 2.596559 7.624403 4.730261 4.191070 4.235416 10 N 9.324325 14.572518 11.555868 11.686223 11.591435 11 C 7.251181 5.110054 4.642766 4.574248 5.106138 12 C 5.598220 5.280072 4.839557 3.007006 3.667634 13 C 4.273582 5.769324 2.962028 2.344149 3.189729 14 C 3.321356 4.900120 2.834032 1.408633 1.950346 15 C 4.515062 3.609878 2.357350 2.456711 2.515620 16 C 5.021627 2.342412 3.625211 2.776889 2.478477 17 C 6.308380 1.345883 4.084861 4.159592 3.808994 18 C 7.042496 2.369018 3.624460 5.046845 4.811231 19 C 6.698346 3.614244 2.370423 4.869083 4.825962 20 C 5.531783 4.065521 1.370758 3.753574 3.869401 21 C 2.805791 5.808299 2.856881 2.389977 2.684933 22 C 1.767684 6.648091 4.167697 2.855954 2.967693 23 C 1.683940 8.378168 6.582271 4.419306 4.346302 24 C 2.555932 8.518777 6.050613 4.884166 4.850334 25 C 3.983919 9.739923 7.053200 6.339976 6.281831 26 C 4.668498 10.807997 8.402868 7.281489 7.189831 27 C 6.043543 11.980106 9.415934 8.618155 8.518560 28 C 6.746620 12.188976 9.271736 9.107838 9.025411 29 C 6.300378 11.259199 8.072053 8.381724 8.327965 30 C 4.995661 10.007301 6.871800 7.002018 6.964622 31 C 8.168895 13.495464 10.515167 10.530642 10.440652 32 H 8.279960 5.354383 5.189012 5.585651 6.052752 33 H 5.063365 5.665236 5.461221 2.689059 3.346024 34 H 4.731059 2.552091 4.517681 2.432074 1.978185 35 H 8.028243 2.585220 4.534032 6.084227 5.785495 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142715 7.646036 5.189883 5.071798 38 H 4.376776 10.838696 8.782631 7.122116 7.016985 39 H 6.727282 12.830908 10.437952 9.398328 9.282543 40 H 7.132943 11.617362 8.206399 9.012353 8.971449 41 H 4.948443 9.342710 5.934939 6.573760 6.569009 42 H 4.906926 6.217463 2.327462 3.293060 4.057093 43 H 3.944128 6.634431 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031094 0.000000 10 N 15.535092 14.285410 13.525361 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799755 14.336607 13 C 3.584748 2.424092 1.438577 4.690168 12.118504 14 C 4.257224 3.344781 2.455037 3.765490 11.340353 15 C 4.250774 3.179455 2.853111 4.621744 12.013106 16 C 4.128958 3.707500 3.435530 5.555871 12.865211 17 C 4.739475 4.269671 4.386698 6.596367 13.653341 18 C 5.442744 4.455819 4.869030 6.835581 13.626786 19 C 5.496148 3.992867 4.448829 6.124676 12.862967 20 C 4.920892 3.306763 3.458128 5.023967 12.074678 21 C 5.697208 4.539465 3.750746 2.372510 9.903793 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483335 7.956756 6.840790 2.298984 7.750850 24 C 8.862136 7.982520 7.015905 1.337236 6.839945 25 C 10.280803 9.280531 8.375348 2.432201 5.372172 26 C 11.296735 10.455781 9.466792 3.707313 4.818527 27 C 12.609021 11.668515 10.729078 4.845613 3.498969 28 C 12.992476 11.834469 11.018374 5.045460 2.586909 29 C 12.126354 10.815535 10.102163 4.204043 3.501724 30 C 10.758554 9.499747 8.753991 2.822807 4.819816 31 C 14.394059 13.180927 12.398160 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314732 33 H 2.145550 3.227011 2.126848 6.626834 14.082096 34 H 3.977157 4.111130 3.583502 5.762959 13.094668 35 H 6.245293 5.346589 5.871731 7.753988 14.288326 36 H 6.177095 4.664122 4.143041 2.547604 9.700062 37 H 9.221228 8.864561 7.693169 3.331043 7.686490 38 H 11.161210 10.527287 9.446376 4.062427 5.616076 39 H 13.418404 12.578636 11.588904 5.805577 3.479034 40 H 12.606879 11.148148 10.545002 4.840409 3.483190 41 H 10.143007 8.741469 8.103965 2.459253 5.636616 42 H 4.201460 2.488775 2.046042 4.767822 11.960936 43 H 4.001980 3.235301 2.078205 4.646493 11.916999 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969640 3.590331 2.541413 1.559871 0.000000 16 C 4.068247 3.706989 3.553291 2.558529 1.394249 17 C 4.464840 4.654802 4.681796 3.822807 2.388312 18 C 4.829428 5.421919 5.065573 4.349001 2.789473 19 C 4.705823 5.310036 4.400141 3.843200 2.413313 20 C 4.257866 4.454656 3.135556 2.574508 1.390433 21 C 5.586400 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522047 3.585308 2.558310 3.597330 23 C 8.810225 7.226372 5.645937 4.717364 5.816125 24 C 8.980095 7.635351 5.698168 4.777196 5.733535 25 C 10.333737 9.060110 7.016694 6.142638 7.003922 26 C 11.459232 10.042824 8.131853 7.273151 8.208386 27 C 12.714981 11.361648 9.365690 8.529209 9.400265 28 C 12.954631 11.784581 9.624469 8.810890 9.551335 29 C 11.976519 10.966118 8.708472 7.909773 8.544230 30 C 10.638507 9.595861 7.369718 6.539949 7.217709 31 C 14.323017 13.191638 10.995854 10.203600 10.903063 32 H 1.077182 3.124939 4.439164 5.192284 4.710313 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270103 3.491404 3.787466 2.786791 2.173575 35 H 5.594875 6.364033 6.135844 5.428995 3.869163 36 H 5.832934 5.199586 2.906645 2.184959 2.662870 37 H 9.652970 7.958314 6.555197 5.661019 6.775029 38 H 11.450493 9.888718 8.170386 7.317118 8.344232 39 H 13.592620 12.154202 10.243036 9.413918 10.328695 40 H 12.348771 11.493770 9.159890 8.402481 8.915604 41 H 9.914936 9.036217 6.734853 5.929260 6.484225 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672920 4.970162 4.255710 2.982605 22 C 4.477658 5.648434 6.065569 5.463700 4.270987 23 C 6.409067 7.601730 8.196468 7.757485 6.631766 24 C 6.519626 7.605295 7.969096 7.362837 6.276771 25 C 7.820444 8.817037 9.060652 8.394187 7.386408 26 C 8.935016 9.967872 10.305232 9.708640 8.692776 27 C 10.156705 11.126672 11.373083 10.732998 9.773907 28 C 10.394770 11.263638 11.339574 10.606145 9.728410 29 C 9.460373 10.265135 10.226472 9.421728 8.585556 30 C 8.139180 9.001241 9.030701 8.243693 7.338584 31 C 11.752279 12.573115 12.587746 11.835162 11.010178 32 H 4.711196 4.820894 5.014513 4.970340 4.786033 33 H 4.038454 5.139224 6.064689 6.009276 5.066500 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893364 2.680818 37 H 7.262561 8.460765 9.133943 8.766014 7.656205 38 H 8.974799 10.075870 10.551254 10.042975 8.984574 39 H 11.033689 12.027632 12.334370 11.736906 10.766969 40 H 9.877117 10.584387 10.405808 9.537265 8.792072 41 H 7.477808 8.271770 8.187978 7.327403 6.460653 42 H 4.063709 5.011430 5.099784 4.184248 2.939017 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010458 4.719320 3.011774 2.500729 1.397178 27 C 7.205017 5.973160 4.392905 3.766477 2.413976 28 C 7.397023 6.315748 5.203006 4.253064 2.785264 29 C 6.454877 5.534887 4.956618 3.746843 2.414286 30 C 5.092365 4.154118 3.784284 2.471717 1.397916 31 C 8.775005 7.728047 6.605789 5.681092 4.213312 32 H 6.493449 7.732352 9.825941 9.944630 11.274391 33 H 4.644019 5.315296 6.714489 7.299642 8.749059 34 H 3.870530 4.583442 6.219691 6.559722 7.924875 35 H 6.000107 7.053454 9.130949 8.871194 9.900864 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478534 1.077196 2.227838 2.931297 38 H 6.191053 4.831545 2.704730 2.735678 2.158688 39 H 8.137434 6.859311 5.045370 4.639825 3.394118 40 H 6.934150 6.174694 5.898708 4.612131 3.394926 41 H 4.461768 3.764197 4.055200 2.659209 2.141463 42 H 2.690030 3.883690 6.084166 5.897228 7.090286 43 H 2.824692 3.557196 5.283772 5.475856 6.797072 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381501 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433710 13.669893 13.855807 12.831338 11.510478 33 H 9.619313 10.968803 11.509259 10.800011 9.427964 34 H 8.924525 10.201559 10.579954 9.758800 8.417819 35 H 11.140959 12.162594 12.076059 10.946873 9.806300 36 H 6.237846 7.306337 7.293498 6.203941 4.908270 37 H 2.876027 4.206239 5.250978 5.289530 4.302837 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288238 9.436569 9.547714 8.533201 7.248825 43 H 7.799609 9.052617 9.415955 8.609920 7.284274 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928815 4.153570 0.000000 34 H 11.964321 4.994227 3.572079 0.000000 35 H 13.280468 5.614156 7.027090 4.251232 0.000000 36 H 8.608950 6.639789 5.408614 4.507400 5.821526 37 H 6.581285 10.686170 7.341756 6.964653 10.052451 38 H 4.567735 12.459293 9.360142 8.835107 11.415538 39 H 2.664615 14.568428 11.695913 11.010585 13.124788 40 H 2.667203 13.149473 11.415262 10.275595 11.068289 41 H 4.584696 10.739295 8.978302 7.870152 8.950790 42 H 10.869886 4.577122 3.827890 4.524859 6.133986 43 H 10.791523 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589916 2.204807 0.000000 39 H 8.304153 4.648186 2.447511 0.000000 40 H 6.526455 6.310846 4.945001 4.290606 0.000000 41 H 4.100053 4.783139 4.286676 4.943769 2.473745 42 H 2.673122 7.055218 8.455055 10.365377 8.872123 43 H 3.378780 6.106329 7.748895 9.869342 9.142162 41 42 43 41 H 0.000000 42 H 6.512717 0.000000 43 H 6.771150 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356217 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709388718 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357266791 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2313. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2340 1484. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2313. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2963 851. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000557 -0.000000148 -0.000000340 2 9 -0.000001729 0.000001593 0.000000702 3 9 0.000000286 0.000000015 0.000000105 4 8 -0.000001143 0.000000013 -0.000000402 5 1 -0.000001220 0.000000374 -0.000000157 6 7 -0.000002142 -0.000000211 -0.000000992 7 7 -0.000001117 -0.000000348 -0.000000723 8 7 -0.000001175 -0.000000431 -0.000000801 9 7 0.000000611 -0.000000168 0.000000053 10 7 0.000003292 -0.000000413 0.000000927 11 6 -0.000001629 -0.000000189 -0.000000831 12 6 -0.000001774 -0.000000336 -0.000001003 13 6 -0.000000663 -0.000000540 -0.000000706 14 6 -0.000000614 -0.000000017 -0.000000281 15 6 -0.000000683 0.000000397 0.000000083 16 6 -0.000001207 0.000000820 0.000000225 17 6 -0.000001229 0.000001203 0.000000535 18 6 -0.000000731 0.000001210 0.000000760 19 6 -0.000000247 0.000000771 0.000000586 20 6 -0.000000263 0.000000400 0.000000230 21 6 -0.000000043 -0.000000143 -0.000000105 22 6 0.000000074 -0.000000089 -0.000000092 23 6 0.000000023 -0.000000208 -0.000000158 24 6 0.000000557 -0.000000222 0.000000045 25 6 0.000001184 -0.000000260 0.000000255 26 6 0.000001183 -0.000000341 0.000000179 27 6 0.000001738 -0.000000351 0.000000362 28 6 0.000002264 -0.000000334 0.000000611 29 6 0.000002249 -0.000000274 0.000000657 30 6 0.000001718 -0.000000207 0.000000475 31 6 0.000002842 -0.000000398 0.000000746 32 1 -0.000001769 -0.000000116 -0.000000788 33 1 -0.000001965 -0.000000382 -0.000001086 34 1 -0.000001581 0.000000831 0.000000094 35 1 -0.000000769 0.000001537 0.000001037 36 1 0.000000374 -0.000000127 0.000000032 37 1 -0.000000107 -0.000000233 -0.000000225 38 1 0.000000781 -0.000000367 -0.000000018 39 1 0.000001742 -0.000000431 0.000000301 40 1 0.000002680 -0.000000244 0.000000832 41 1 0.000001696 -0.000000171 0.000000512 42 1 -0.000000238 -0.000000651 -0.000000650 43 1 -0.000000702 -0.000000813 -0.000000985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003292 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000052 RMS 0.000000012 Search for a local minimum. Step number 69 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 69 DE= -6.37D-12 DEPred=-3.72D-12 R= 1.71D+00 Trust test= 1.71D+00 RLast= 8.02D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00104 0.00380 0.00546 0.00636 0.01115 Eigenvalues --- 0.01184 0.01368 0.01514 0.01610 0.01840 Eigenvalues --- 0.01853 0.01880 0.01936 0.02072 0.02119 Eigenvalues --- 0.02122 0.02156 0.02183 0.02188 0.02225 Eigenvalues --- 0.02227 0.02238 0.02251 0.02254 0.02260 Eigenvalues --- 0.02307 0.02363 0.02470 0.02492 0.02523 Eigenvalues --- 0.02633 0.03559 0.03672 0.04751 0.05355 Eigenvalues --- 0.05566 0.06449 0.06491 0.07051 0.07488 Eigenvalues --- 0.07940 0.08220 0.09271 0.12139 0.12804 Eigenvalues --- 0.15529 0.15671 0.15894 0.15981 0.15990 Eigenvalues --- 0.16002 0.16010 0.16023 0.16055 0.16131 Eigenvalues --- 0.16147 0.16799 0.19840 0.21806 0.22052 Eigenvalues --- 0.22676 0.23017 0.23354 0.23636 0.23766 Eigenvalues --- 0.23968 0.24301 0.24851 0.24927 0.25015 Eigenvalues --- 0.25235 0.25782 0.25823 0.26042 0.26912 Eigenvalues --- 0.28165 0.29415 0.33099 0.33748 0.34857 Eigenvalues --- 0.34897 0.35410 0.35513 0.35805 0.35863 Eigenvalues --- 0.35877 0.35911 0.35954 0.36091 0.36242 Eigenvalues --- 0.36354 0.36467 0.37001 0.38700 0.40812 Eigenvalues --- 0.41167 0.41471 0.42250 0.42359 0.42977 Eigenvalues --- 0.43915 0.45193 0.45236 0.46239 0.46577 Eigenvalues --- 0.46978 0.47269 0.47432 0.48351 0.49997 Eigenvalues --- 0.50311 0.52155 0.52405 0.52645 0.53699 Eigenvalues --- 0.54396 0.54664 0.55614 0.56713 0.57246 Eigenvalues --- 0.60926 0.67344 1.28772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-2.34701629D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04330337D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001733 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 -0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 -0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 -0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 -0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 -0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 -0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 -0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 -0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 -0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13431 D5 -2.85223 -0.00000 0.00000 0.00000 0.00000 -2.85223 D6 -0.77522 -0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24490 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90183 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00000 0.00000 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07769 0.00000 0.00000 0.00003 0.00003 -3.07766 D80 0.06459 0.00000 0.00000 0.00003 0.00003 0.06461 D81 0.07532 0.00000 0.00000 0.00003 0.00003 0.07535 D82 -3.06559 0.00000 0.00000 0.00003 0.00003 -3.06556 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 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=-1.904525D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233966 5.336064 7.763113 2 9 0 -0.209399 7.358287 1.454099 3 9 0 3.029559 10.099840 4.840815 4 8 0 2.783125 5.893664 5.091162 5 1 0 1.838037 5.707574 5.036010 6 7 0 4.851964 6.240107 1.504169 7 7 0 4.808767 8.241230 2.550053 8 7 0 4.710838 7.232899 3.444444 9 7 0 1.916308 7.709221 8.767770 10 7 0 -0.156710 9.187807 15.911227 11 6 0 4.895028 7.593324 1.406766 12 6 0 4.725916 6.052018 2.801496 13 6 0 4.463369 7.507976 4.834623 14 6 0 2.973941 7.286568 5.178663 15 6 0 2.074390 8.054482 4.161651 16 6 0 1.282075 7.344790 3.260261 17 6 0 0.549357 8.050815 2.323637 18 6 0 0.525409 9.443975 2.303930 19 6 0 1.347049 10.131593 3.171367 20 6 0 2.119888 9.440133 4.055791 21 6 0 2.621982 7.813804 6.505053 22 6 0 2.249853 7.098283 7.625129 23 6 0 1.780202 5.496557 9.376802 24 6 0 1.658574 6.838349 9.749277 25 6 0 1.271825 7.320941 11.080665 26 6 0 1.069427 6.441031 12.146919 27 6 0 0.701845 6.917131 13.391366 28 6 0 0.532261 8.290731 13.584712 29 6 0 0.734571 9.179568 12.524839 30 6 0 1.101593 8.693338 11.284911 31 6 0 0.152073 8.786245 14.868941 32 1 0 4.999128 8.114552 0.469854 33 1 0 4.645931 5.110875 3.316838 34 1 0 1.267079 6.266252 3.226285 35 1 0 -0.180082 9.936464 1.642540 36 1 0 2.637969 8.887359 6.627331 37 1 0 1.614050 4.623523 9.985536 38 1 0 1.201952 5.376803 12.016282 39 1 0 0.547070 6.233943 14.213269 40 1 0 0.602727 10.240433 12.678914 41 1 0 1.259832 9.370013 10.458553 42 1 0 4.745253 8.537389 5.020327 43 1 0 5.057009 6.840053 5.455607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061379 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780624 4.443752 4.555198 0.964812 0.000000 6 N 6.844384 5.183650 5.417741 4.155315 4.673462 7 N 6.499661 5.211784 3.444940 4.008932 4.628675 8 N 5.327643 5.309042 3.604983 2.867283 3.621144 9 N 2.596559 7.624406 4.730261 4.191070 4.235417 10 N 9.324324 14.572524 11.555870 11.686223 11.591436 11 C 7.251180 5.110055 4.642768 4.574249 5.106139 12 C 5.598218 5.280071 4.839558 3.007006 3.667634 13 C 4.273581 5.769324 2.962028 2.344149 3.189728 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515063 3.609878 2.357350 2.456711 2.515620 16 C 5.021629 2.342412 3.625211 2.776889 2.478478 17 C 6.308382 1.345883 4.084861 4.159593 3.808995 18 C 7.042498 2.369018 3.624460 5.046846 4.811231 19 C 6.698347 3.614244 2.370423 4.869083 4.825962 20 C 5.531784 4.065520 1.370758 3.753574 3.869401 21 C 2.805792 5.808300 2.856881 2.389977 2.684933 22 C 1.767684 6.648092 4.167697 2.855954 2.967693 23 C 1.683940 8.378172 6.582271 4.419305 4.346304 24 C 2.555932 8.518781 6.050613 4.884166 4.850335 25 C 3.983919 9.739928 7.053201 6.339976 6.281832 26 C 4.668497 10.808013 8.402866 7.281489 7.189837 27 C 6.043542 11.980122 9.415934 8.618155 8.518565 28 C 6.746619 12.188981 9.271737 9.107837 9.025412 29 C 6.300377 11.259193 8.072057 8.381724 8.327962 30 C 4.995661 10.007293 6.871803 7.002018 6.964618 31 C 8.168894 13.495470 10.515168 10.530642 10.440653 32 H 8.279960 5.354384 5.189014 5.585651 6.052752 33 H 5.063363 5.665235 5.461222 2.689058 3.346023 34 H 4.731060 2.552091 4.517681 2.432074 1.978186 35 H 8.028246 2.585220 4.534032 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142719 7.646037 5.189884 5.071800 38 H 4.376775 10.838722 8.782628 7.122116 7.016995 39 H 6.727282 12.830932 10.437950 9.398328 9.282551 40 H 7.132943 11.617348 8.206404 9.012353 8.971443 41 H 4.948443 9.342691 5.934944 6.573759 6.569000 42 H 4.906926 6.217462 2.327463 3.293060 4.057093 43 H 3.944127 6.634431 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799754 14.336606 13 C 3.584748 2.424092 1.438577 4.690167 12.118504 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179457 2.853111 4.621745 12.013108 16 C 4.128958 3.707500 3.435529 5.555872 12.865215 17 C 4.739475 4.269672 4.386698 6.596369 13.653347 18 C 5.442745 4.455820 4.869030 6.835584 13.626792 19 C 5.496149 3.992869 4.448829 6.124677 12.862973 20 C 4.920893 3.306765 3.458129 5.023968 12.074681 21 C 5.697209 4.539466 3.750746 2.372510 9.903793 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483334 7.956755 6.840789 2.298984 7.750849 24 C 8.862135 7.982520 7.015903 1.337236 6.839944 25 C 10.280802 9.280531 8.375347 2.432201 5.372172 26 C 11.296730 10.455775 9.466784 3.707312 4.818527 27 C 12.609017 11.668510 10.729072 4.845613 3.498969 28 C 12.992475 11.834470 11.018373 5.045460 2.586909 29 C 12.126357 10.815541 10.102168 4.204045 3.501724 30 C 10.758557 9.499753 8.753996 2.822808 4.819816 31 C 14.394059 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861348 16.314734 33 H 2.145550 3.227011 2.126848 6.626832 14.082094 34 H 3.977156 4.111129 3.583501 5.762961 13.094671 35 H 6.245294 5.346589 5.871731 7.753991 14.288333 36 H 6.177095 4.664123 4.143041 2.547604 9.700063 37 H 9.221227 8.864561 7.693168 3.331043 7.686488 38 H 11.161201 10.527277 9.446363 4.062426 5.616076 39 H 13.418397 12.578628 11.588894 5.805576 3.479034 40 H 12.606885 11.148158 10.545011 4.840410 3.483190 41 H 10.143014 8.741480 8.103976 2.459256 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960936 43 H 4.001980 3.235300 2.078205 4.646492 11.916997 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244041 3.200696 1.544597 0.000000 15 C 3.969642 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706989 3.553290 2.558529 1.394249 17 C 4.464841 4.654802 4.681795 3.822807 2.388312 18 C 4.829429 5.421919 5.065573 4.349001 2.789473 19 C 4.705825 5.310036 4.400141 3.843200 2.413313 20 C 4.257868 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522047 3.585307 2.558310 3.597330 23 C 8.810224 7.226370 5.645935 4.717364 5.816127 24 C 8.980095 7.635350 5.698166 4.777196 5.733537 25 C 10.333737 9.060108 7.016693 6.142638 7.003924 26 C 11.459227 10.042818 8.131845 7.273149 8.208391 27 C 12.714977 11.361642 9.365683 8.529208 9.400270 28 C 12.954631 11.784580 9.624468 8.810891 9.551338 29 C 11.976524 10.966121 8.708478 7.909774 8.544229 30 C 10.638511 9.595865 7.369725 6.539950 7.217708 31 C 14.323018 13.191637 10.995853 10.203600 10.903066 32 H 1.077182 3.124939 4.439164 5.192285 4.710314 33 H 3.142129 1.075976 2.843078 3.315959 3.998920 34 H 4.270103 3.491403 3.787466 2.786791 2.173575 35 H 5.594876 6.364033 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906645 2.184959 2.662871 37 H 9.652970 7.958313 6.555196 5.661019 6.775030 38 H 11.450484 9.888707 8.170371 7.317115 8.344240 39 H 13.592614 12.154193 10.243025 9.413916 10.328702 40 H 12.348779 11.493776 9.159901 8.402484 8.915601 41 H 9.914944 9.036225 6.734867 5.929262 6.484220 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672921 4.970163 4.255710 2.982605 22 C 4.477660 5.648436 6.065571 5.463701 4.270987 23 C 6.409070 7.601734 8.196471 7.757488 6.631768 24 C 6.519629 7.605298 7.969099 7.362839 6.276772 25 C 7.820447 8.817041 9.060656 8.394190 7.386409 26 C 8.935026 9.967886 10.305245 9.708649 8.692781 27 C 10.156714 11.126685 11.373096 10.733007 9.773911 28 C 10.394773 11.263643 11.339580 10.606150 9.728413 29 C 9.460369 10.265131 10.226468 9.421727 8.585556 30 C 8.139175 9.001235 9.030696 8.243690 7.338583 31 C 11.752283 12.573120 12.587752 11.835167 11.010181 32 H 4.711198 4.820895 5.014515 4.970342 4.786035 33 H 4.038453 5.139223 6.064688 6.009276 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262564 8.460768 9.133946 8.766016 7.656206 38 H 8.974814 10.075891 10.551274 10.042988 8.984580 39 H 11.033703 12.027650 12.334388 11.736918 10.766976 40 H 9.877109 10.584377 10.405797 9.537259 8.792071 41 H 7.477796 8.271754 8.187963 7.327394 6.460648 42 H 4.063708 5.011430 5.099784 4.184248 2.939016 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010457 4.719319 3.011774 2.500729 1.397178 27 C 7.205016 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203005 4.253064 2.785264 29 C 6.454879 5.534888 4.956617 3.746843 2.414286 30 C 5.092367 4.154119 3.784283 2.471717 1.397916 31 C 8.775005 7.728047 6.605788 5.681092 4.213312 32 H 6.493450 7.732353 9.825941 9.944630 11.274392 33 H 4.644019 5.315294 6.714486 7.299640 8.749057 34 H 3.870530 4.583443 6.219694 6.559725 7.924877 35 H 6.000108 7.053456 9.130953 8.871198 9.900869 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931295 38 H 6.191050 4.831543 2.704730 2.735678 2.158687 39 H 8.137433 6.859310 5.045370 4.639825 3.394118 40 H 6.934153 6.174696 5.898707 4.612131 3.394926 41 H 4.461772 3.764199 4.055198 2.659209 2.141463 42 H 2.690030 3.883689 6.084165 5.897227 7.090285 43 H 2.824692 3.557195 5.283769 5.475853 6.797069 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447207 3.708840 32 H 12.433707 13.669891 13.855808 12.831343 11.510483 33 H 9.619305 10.968796 11.509257 10.800013 9.427967 34 H 8.924536 10.201569 10.579957 9.758796 8.417814 35 H 11.140975 12.162610 12.076065 10.946869 9.806293 36 H 6.237844 7.306336 7.293499 6.203944 4.908274 37 H 2.876026 4.206238 5.250976 5.289527 4.302835 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288228 9.436560 9.547713 8.533209 7.248833 43 H 7.799596 9.052605 9.415952 8.609927 7.284282 31 32 33 34 35 31 C 0.000000 32 H 15.207854 0.000000 33 H 12.928812 4.153570 0.000000 34 H 11.964324 4.994228 3.572078 0.000000 35 H 13.280475 5.614158 7.027090 4.251232 0.000000 36 H 8.608951 6.639790 5.408614 4.507400 5.821527 37 H 6.581283 10.686171 7.341754 6.964656 10.052455 38 H 4.567735 12.459286 9.360130 8.835124 11.415562 39 H 2.664615 14.568423 11.695903 11.010598 13.124810 40 H 2.667203 13.149481 11.415267 10.275586 11.068276 41 H 4.584696 10.739303 8.978309 7.870139 8.950772 42 H 10.869886 4.577122 3.827890 4.524859 6.133986 43 H 10.791521 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589912 2.204809 0.000000 39 H 8.304151 4.648185 2.447511 0.000000 40 H 6.526460 6.310843 4.945002 4.290606 0.000000 41 H 4.100059 4.783136 4.286676 4.943769 2.473746 42 H 2.673122 7.055217 8.455038 10.365364 8.872137 43 H 3.378780 6.106327 7.748872 9.869324 9.142175 41 42 43 41 H 0.000000 42 H 6.512735 0.000000 43 H 6.771169 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356218 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708238067 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356116157 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2126 1829. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2868 2675. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000520 -0.000000132 -0.000000324 2 9 -0.000001743 0.000001569 0.000000679 3 9 0.000000264 -0.000000020 0.000000094 4 8 -0.000001150 0.000000053 -0.000000435 5 1 -0.000001240 0.000000364 -0.000000158 6 7 -0.000002100 -0.000000202 -0.000001004 7 7 -0.000001089 -0.000000325 -0.000000699 8 7 -0.000001171 -0.000000401 -0.000000839 9 7 0.000000599 -0.000000163 0.000000118 10 7 0.000003292 -0.000000420 0.000000915 11 6 -0.000001684 -0.000000229 -0.000000818 12 6 -0.000001797 -0.000000341 -0.000000984 13 6 -0.000000651 -0.000000515 -0.000000719 14 6 -0.000000644 -0.000000059 -0.000000308 15 6 -0.000000661 0.000000380 0.000000094 16 6 -0.000001177 0.000000803 0.000000249 17 6 -0.000001217 0.000001213 0.000000573 18 6 -0.000000757 0.000001201 0.000000744 19 6 -0.000000257 0.000000826 0.000000577 20 6 -0.000000207 0.000000380 0.000000273 21 6 -0.000000044 -0.000000080 -0.000000105 22 6 0.000000025 -0.000000167 -0.000000085 23 6 0.000000010 -0.000000206 -0.000000175 24 6 0.000000630 -0.000000205 0.000000038 25 6 0.000001159 -0.000000257 0.000000222 26 6 0.000001182 -0.000000335 0.000000180 27 6 0.000001721 -0.000000392 0.000000339 28 6 0.000002270 -0.000000340 0.000000593 29 6 0.000002277 -0.000000262 0.000000644 30 6 0.000001718 -0.000000226 0.000000467 31 6 0.000002834 -0.000000369 0.000000798 32 1 -0.000001769 -0.000000115 -0.000000786 33 1 -0.000001957 -0.000000383 -0.000001097 34 1 -0.000001581 0.000000815 0.000000090 35 1 -0.000000766 0.000001545 0.000001036 36 1 0.000000368 -0.000000127 0.000000035 37 1 -0.000000112 -0.000000218 -0.000000250 38 1 0.000000762 -0.000000354 -0.000000008 39 1 0.000001734 -0.000000433 0.000000306 40 1 0.000002686 -0.000000234 0.000000839 41 1 0.000001711 -0.000000168 0.000000522 42 1 -0.000000241 -0.000000650 -0.000000655 43 1 -0.000000706 -0.000000823 -0.000000975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003292 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000048 RMS 0.000000012 Search for a local minimum. Step number 70 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 70 DE= 1.82D-12 DEPred=-1.90D-12 R=-9.55D-01 Trust test=-9.55D-01 RLast= 5.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00103 0.00374 0.00546 0.00636 0.01118 Eigenvalues --- 0.01185 0.01371 0.01513 0.01610 0.01840 Eigenvalues --- 0.01848 0.01879 0.01943 0.02071 0.02119 Eigenvalues --- 0.02122 0.02154 0.02183 0.02188 0.02225 Eigenvalues --- 0.02227 0.02237 0.02252 0.02254 0.02261 Eigenvalues --- 0.02307 0.02363 0.02471 0.02492 0.02523 Eigenvalues --- 0.02634 0.03560 0.03674 0.04748 0.05355 Eigenvalues --- 0.05566 0.06450 0.06491 0.07050 0.07490 Eigenvalues --- 0.07939 0.08219 0.09273 0.12136 0.12804 Eigenvalues --- 0.15519 0.15670 0.15896 0.15981 0.15990 Eigenvalues --- 0.16002 0.16010 0.16023 0.16055 0.16131 Eigenvalues --- 0.16147 0.16797 0.19844 0.21815 0.22052 Eigenvalues --- 0.22681 0.23018 0.23358 0.23636 0.23762 Eigenvalues --- 0.23968 0.24299 0.24849 0.24928 0.25016 Eigenvalues --- 0.25236 0.25777 0.25823 0.26045 0.26914 Eigenvalues --- 0.28167 0.29427 0.33100 0.33746 0.34859 Eigenvalues --- 0.34897 0.35412 0.35514 0.35805 0.35864 Eigenvalues --- 0.35877 0.35912 0.35954 0.36091 0.36242 Eigenvalues --- 0.36355 0.36467 0.37007 0.38710 0.40811 Eigenvalues --- 0.41179 0.41488 0.42250 0.42357 0.42977 Eigenvalues --- 0.43920 0.45192 0.45242 0.46240 0.46580 Eigenvalues --- 0.46980 0.47269 0.47432 0.48355 0.49998 Eigenvalues --- 0.50310 0.52153 0.52401 0.52646 0.53705 Eigenvalues --- 0.54394 0.54668 0.55622 0.56726 0.57251 Eigenvalues --- 0.60937 0.67370 1.28772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-3.08765545D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02775082D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002336 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 -0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 -0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 -0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 -0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 -0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 -0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 -0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 -0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 -0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 -0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 -0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 -0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 -0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 -0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 -0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85223 -0.00000 0.00000 -0.00000 -0.00000 -2.85223 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09301 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90183 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 -0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 -0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00000 -0.00000 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07766 -0.00000 0.00000 -0.00004 -0.00004 -3.07769 D80 0.06461 -0.00000 0.00000 -0.00004 -0.00004 0.06458 D81 0.07535 -0.00000 0.00000 -0.00004 -0.00004 0.07531 D82 -3.06556 -0.00000 0.00000 -0.00004 -0.00004 -3.06560 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00000 -0.00000 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 -0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 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=-3.256300D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233979 5.336064 7.763115 2 9 0 -0.209403 7.358269 1.454107 3 9 0 3.029549 10.099841 4.840812 4 8 0 2.783136 5.893664 5.091164 5 1 0 1.838049 5.707569 5.036013 6 7 0 4.851967 6.240116 1.504167 7 7 0 4.808761 8.241239 2.550049 8 7 0 4.710840 7.232908 3.444442 9 7 0 1.916311 7.709220 8.767770 10 7 0 -0.156717 9.187810 15.911223 11 6 0 4.895023 7.593333 1.406763 12 6 0 4.725923 6.052027 2.801494 13 6 0 4.463371 7.507984 4.834621 14 6 0 2.973945 7.286569 5.178664 15 6 0 2.074389 8.054478 4.161653 16 6 0 1.282075 7.344781 3.260265 17 6 0 0.549351 8.050802 2.323643 18 6 0 0.525396 9.443961 2.303934 19 6 0 1.347034 10.131584 3.171368 20 6 0 2.119879 9.440129 4.055791 21 6 0 2.621986 7.813804 6.505054 22 6 0 2.249859 7.098282 7.625130 23 6 0 1.780212 5.496556 9.376804 24 6 0 1.658579 6.838349 9.749277 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069387 6.441028 12.146909 27 6 0 0.701803 6.917129 13.391355 28 6 0 0.532258 8.290732 13.584710 29 6 0 0.734610 9.179572 12.524848 30 6 0 1.101634 8.693342 11.284920 31 6 0 0.152069 8.786248 14.868938 32 1 0 4.999117 8.114562 0.469851 33 1 0 4.645945 5.110883 3.316837 34 1 0 1.267084 6.266243 3.226290 35 1 0 -0.180099 9.936446 1.642546 36 1 0 2.637968 8.887359 6.627330 37 1 0 1.614065 4.623521 9.985538 38 1 0 1.201878 5.376797 12.016264 39 1 0 0.546995 6.233939 14.213250 40 1 0 0.602797 10.240440 12.678929 41 1 0 1.259904 9.370019 10.458570 42 1 0 4.745250 8.537399 5.020324 43 1 0 5.057016 6.840064 5.455604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061375 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443751 4.555198 0.964812 0.000000 6 N 6.844385 5.183652 5.417739 4.155315 4.673462 7 N 6.499662 5.211785 3.444937 4.008931 4.628675 8 N 5.327645 5.309044 3.604982 2.867283 3.621144 9 N 2.596559 7.624402 4.730261 4.191070 4.235416 10 N 9.324325 14.572515 11.555868 11.686223 11.591435 11 C 7.251181 5.110055 4.642765 4.574248 5.106138 12 C 5.598220 5.280073 4.839556 3.007007 3.667634 13 C 4.273582 5.769325 2.962028 2.344149 3.189729 14 C 3.321357 4.900120 2.834032 1.408633 1.950346 15 C 4.515061 3.609878 2.357350 2.456711 2.515620 16 C 5.021626 2.342412 3.625211 2.776889 2.478477 17 C 6.308378 1.345883 4.084860 4.159592 3.808994 18 C 7.042495 2.369018 3.624460 5.046845 4.811230 19 C 6.698345 3.614244 2.370423 4.869083 4.825962 20 C 5.531783 4.065520 1.370758 3.753574 3.869401 21 C 2.805791 5.808299 2.856881 2.389977 2.684933 22 C 1.767684 6.648090 4.167697 2.855955 2.967693 23 C 1.683940 8.378166 6.582271 4.419306 4.346302 24 C 2.555932 8.518775 6.050613 4.884166 4.850334 25 C 3.983919 9.739921 7.053200 6.339976 6.281831 26 C 4.668498 10.807990 8.402868 7.281489 7.189830 27 C 6.043543 11.980099 9.415935 8.618155 8.518558 28 C 6.746620 12.188973 9.271735 9.107838 9.025411 29 C 6.300378 11.259201 8.072053 8.381724 8.327967 30 C 4.995661 10.007303 6.871799 7.002018 6.964624 31 C 8.168895 13.495461 10.515166 10.530642 10.440652 32 H 8.279960 5.354384 5.189011 5.585651 6.052751 33 H 5.063366 5.665237 5.461221 2.689059 3.346024 34 H 4.731058 2.552091 4.517681 2.432074 1.978185 35 H 8.028242 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142713 7.646036 5.189883 5.071798 38 H 4.376776 10.838686 8.782632 7.122116 7.016982 39 H 6.727282 12.830899 10.437952 9.398328 9.282541 40 H 7.132944 11.617367 8.206398 9.012354 8.971451 41 H 4.948443 9.342717 5.934938 6.573760 6.569012 42 H 4.906927 6.217463 2.327462 3.293060 4.057093 43 H 3.944130 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799755 14.336607 13 C 3.584748 2.424092 1.438577 4.690169 12.118505 14 C 4.257224 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179455 2.853111 4.621743 12.013105 16 C 4.128958 3.707500 3.435530 5.555870 12.865210 17 C 4.739475 4.269672 4.386699 6.596366 13.653339 18 C 5.442745 4.455820 4.869030 6.835580 13.626783 19 C 5.496148 3.992868 4.448829 6.124675 12.862965 20 C 4.920892 3.306763 3.458128 5.023966 12.074677 21 C 5.697208 4.539465 3.750746 2.372510 9.903793 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483336 7.956756 6.840791 2.298984 7.750850 24 C 8.862137 7.982521 7.015905 1.337236 6.839945 25 C 10.280803 9.280531 8.375349 2.432201 5.372172 26 C 11.296736 10.455783 9.466794 3.707313 4.818527 27 C 12.609023 11.668516 10.729081 4.845613 3.498969 28 C 12.992476 11.834469 11.018374 5.045460 2.586909 29 C 12.126353 10.815534 10.102162 4.204043 3.501724 30 C 10.758553 9.499745 8.753990 2.822806 4.819816 31 C 14.394060 13.180927 12.398160 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314732 33 H 2.145550 3.227011 2.126848 6.626834 14.082097 34 H 3.977157 4.111130 3.583502 5.762958 13.094667 35 H 6.245294 5.346589 5.871732 7.753986 14.288323 36 H 6.177095 4.664122 4.143041 2.547604 9.700062 37 H 9.221228 8.864562 7.693169 3.331043 7.686491 38 H 11.161213 10.527291 9.446380 4.062428 5.616076 39 H 13.418406 12.578638 11.588907 5.805577 3.479034 40 H 12.606877 11.148145 10.545000 4.840408 3.483190 41 H 10.143005 8.741466 8.103962 2.459253 5.636616 42 H 4.201460 2.488775 2.046042 4.767822 11.960936 43 H 4.001980 3.235301 2.078205 4.646494 11.917000 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706990 3.553291 2.558529 1.394249 17 C 4.464841 4.654803 4.681796 3.822807 2.388312 18 C 4.829428 5.421920 5.065573 4.349001 2.789473 19 C 4.705823 5.310036 4.400141 3.843200 2.413313 20 C 4.257866 4.454656 3.135557 2.574508 1.390433 21 C 5.586400 4.609421 2.504910 1.470089 2.418535 22 C 6.775696 5.522048 3.585308 2.558310 3.597329 23 C 8.810225 7.226373 5.645938 4.717364 5.816125 24 C 8.980095 7.635352 5.698169 4.777196 5.733534 25 C 10.333737 9.060110 7.016695 6.142638 7.003921 26 C 11.459233 10.042827 8.131856 7.273151 8.208384 27 C 12.714982 11.361650 9.365693 8.529209 9.400263 28 C 12.954631 11.784582 9.624469 8.810890 9.551334 29 C 11.976518 10.966117 8.708470 7.909772 8.544230 30 C 10.638505 9.595860 7.369716 6.539948 7.217710 31 C 14.323017 13.191638 10.995855 10.203600 10.903062 32 H 1.077182 3.124939 4.439164 5.192284 4.710313 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270104 3.491405 3.787466 2.786791 2.173575 35 H 5.594876 6.364034 6.135845 5.428994 3.869163 36 H 5.832934 5.199586 2.906644 2.184959 2.662870 37 H 9.652971 7.958315 6.555198 5.661019 6.775028 38 H 11.450496 9.888722 8.170391 7.317119 8.344230 39 H 13.592622 12.154205 10.243040 9.413918 10.328693 40 H 12.348769 11.493768 9.159887 8.402480 8.915605 41 H 9.914933 9.036215 6.734848 5.929259 6.484227 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672920 4.970162 4.255709 2.982605 22 C 4.477658 5.648433 6.065568 5.463699 4.270986 23 C 6.409066 7.601728 8.196466 7.757484 6.631766 24 C 6.519625 7.605293 7.969094 7.362836 6.276770 25 C 7.820443 8.817035 9.060650 8.394185 7.386407 26 C 8.935012 9.967867 10.305226 9.708637 8.692775 27 C 10.156701 11.126666 11.373078 10.732994 9.773905 28 C 10.394768 11.263636 11.339572 10.606143 9.728409 29 C 9.460374 10.265136 10.226473 9.421728 8.585556 30 C 8.139181 9.001243 9.030703 8.243694 7.338584 31 C 11.752278 12.573112 12.587744 11.835160 11.010177 32 H 4.711197 4.820894 5.014513 4.970341 4.786033 33 H 4.038455 5.139225 6.064689 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893363 2.680818 37 H 7.262559 8.460763 9.133941 8.766012 7.656204 38 H 8.974793 10.075862 10.551247 10.042970 8.984571 39 H 11.033684 12.027625 12.334363 11.736901 10.766967 40 H 9.877120 10.584391 10.405811 9.537266 8.792073 41 H 7.477812 8.271775 8.187983 7.327406 6.460654 42 H 4.063709 5.011431 5.099785 4.184249 2.939017 43 H 4.395956 5.620863 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719320 3.011774 2.500730 1.397178 27 C 7.205017 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253064 2.785265 29 C 6.454876 5.534887 4.956618 3.746843 2.414286 30 C 5.092365 4.154118 3.784285 2.471717 1.397916 31 C 8.775004 7.728047 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825941 9.944630 11.274391 33 H 4.644019 5.315296 6.714490 7.299643 8.749060 34 H 3.870529 4.583442 6.219690 6.559721 7.924874 35 H 6.000106 7.053453 9.130947 8.871192 9.900861 36 H 1.080614 2.084953 4.448921 3.860596 4.914488 37 H 4.827793 3.478534 1.077196 2.227838 2.931297 38 H 6.191054 4.831545 2.704730 2.735678 2.158688 39 H 8.137435 6.859311 5.045370 4.639825 3.394118 40 H 6.934149 6.174694 5.898709 4.612131 3.394926 41 H 4.461767 3.764197 4.055200 2.659209 2.141463 42 H 2.690030 3.883690 6.084167 5.897229 7.090287 43 H 2.824692 3.557197 5.283774 5.475857 6.797073 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422923 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433712 13.669895 13.855807 12.831337 11.510477 33 H 9.619315 10.968805 11.509260 10.800010 9.427964 34 H 8.924521 10.201556 10.579952 9.758801 8.417821 35 H 11.140952 12.162588 12.076056 10.946874 9.806301 36 H 6.237847 7.306337 7.293498 6.203940 4.908269 37 H 2.876027 4.206239 5.250979 5.289531 4.302838 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288242 9.436572 9.547714 8.533199 7.248822 43 H 7.799614 9.052622 9.415956 8.609918 7.284271 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928816 4.153570 0.000000 34 H 11.964320 4.994228 3.572080 0.000000 35 H 13.280465 5.614157 7.027091 4.251232 0.000000 36 H 8.608950 6.639789 5.408614 4.507400 5.821526 37 H 6.581286 10.686171 7.341757 6.964651 10.052449 38 H 4.567735 12.459295 9.360146 8.835101 11.415529 39 H 2.664615 14.568430 11.695916 11.010579 13.124779 40 H 2.667203 13.149471 11.415260 10.275598 11.068293 41 H 4.584696 10.739292 8.978299 7.870156 8.950795 42 H 10.869887 4.577122 3.827890 4.524860 6.133987 43 H 10.791524 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589917 2.204806 0.000000 39 H 8.304154 4.648186 2.447511 0.000000 40 H 6.526453 6.310847 4.945001 4.290606 0.000000 41 H 4.100051 4.783140 4.286676 4.943769 2.473745 42 H 2.673122 7.055218 8.455061 10.365382 8.872119 43 H 3.378780 6.106330 7.748903 9.869348 9.142157 41 42 43 41 H 0.000000 42 H 6.512711 0.000000 43 H 6.771144 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356216 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709490126 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357368206 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= 0.000034 -0.000020 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1773. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3251 3155. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1773. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 3267 3160. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000555 -0.000000160 -0.000000352 2 9 -0.000001726 0.000001598 0.000000706 3 9 0.000000267 0.000000001 0.000000088 4 8 -0.000001147 0.000000007 -0.000000406 5 1 -0.000001218 0.000000378 -0.000000157 6 7 -0.000002144 -0.000000222 -0.000000983 7 7 -0.000001117 -0.000000341 -0.000000724 8 7 -0.000001173 -0.000000433 -0.000000795 9 7 0.000000608 -0.000000176 0.000000066 10 7 0.000003290 -0.000000411 0.000000931 11 6 -0.000001628 -0.000000185 -0.000000827 12 6 -0.000001775 -0.000000340 -0.000001015 13 6 -0.000000656 -0.000000532 -0.000000714 14 6 -0.000000614 -0.000000041 -0.000000257 15 6 -0.000000685 0.000000443 0.000000074 16 6 -0.000001214 0.000000815 0.000000215 17 6 -0.000001240 0.000001176 0.000000528 18 6 -0.000000734 0.000001212 0.000000757 19 6 -0.000000215 0.000000761 0.000000618 20 6 -0.000000253 0.000000417 0.000000236 21 6 -0.000000044 -0.000000142 -0.000000098 22 6 0.000000075 -0.000000073 -0.000000102 23 6 0.000000023 -0.000000198 -0.000000149 24 6 0.000000563 -0.000000217 0.000000044 25 6 0.000001182 -0.000000263 0.000000253 26 6 0.000001184 -0.000000330 0.000000177 27 6 0.000001740 -0.000000351 0.000000360 28 6 0.000002268 -0.000000335 0.000000596 29 6 0.000002248 -0.000000278 0.000000656 30 6 0.000001712 -0.000000213 0.000000485 31 6 0.000002844 -0.000000399 0.000000741 32 1 -0.000001768 -0.000000116 -0.000000789 33 1 -0.000001964 -0.000000379 -0.000001087 34 1 -0.000001580 0.000000825 0.000000094 35 1 -0.000000775 0.000001543 0.000001028 36 1 0.000000375 -0.000000131 0.000000030 37 1 -0.000000109 -0.000000235 -0.000000227 38 1 0.000000782 -0.000000367 -0.000000015 39 1 0.000001742 -0.000000429 0.000000303 40 1 0.000002679 -0.000000247 0.000000834 41 1 0.000001695 -0.000000170 0.000000512 42 1 -0.000000239 -0.000000651 -0.000000650 43 1 -0.000000704 -0.000000813 -0.000000985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003290 RMS 0.000000947 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 71 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 71 DE= -1.59D-11 DEPred=-3.26D-12 R= 4.89D+00 Trust test= 4.89D+00 RLast= 7.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00104 0.00379 0.00546 0.00637 0.01114 Eigenvalues --- 0.01184 0.01368 0.01513 0.01610 0.01840 Eigenvalues --- 0.01852 0.01880 0.01937 0.02072 0.02119 Eigenvalues --- 0.02122 0.02156 0.02183 0.02188 0.02225 Eigenvalues --- 0.02227 0.02237 0.02251 0.02254 0.02260 Eigenvalues --- 0.02307 0.02363 0.02471 0.02492 0.02523 Eigenvalues --- 0.02634 0.03560 0.03673 0.04751 0.05356 Eigenvalues --- 0.05566 0.06448 0.06492 0.07051 0.07488 Eigenvalues --- 0.07940 0.08220 0.09272 0.12140 0.12805 Eigenvalues --- 0.15519 0.15667 0.15894 0.15981 0.15989 Eigenvalues --- 0.16002 0.16010 0.16023 0.16054 0.16131 Eigenvalues --- 0.16147 0.16791 0.19837 0.21804 0.22051 Eigenvalues --- 0.22674 0.23017 0.23353 0.23635 0.23759 Eigenvalues --- 0.23969 0.24302 0.24851 0.24929 0.25016 Eigenvalues --- 0.25235 0.25781 0.25824 0.26047 0.26923 Eigenvalues --- 0.28174 0.29424 0.33099 0.33751 0.34855 Eigenvalues --- 0.34897 0.35410 0.35514 0.35805 0.35864 Eigenvalues --- 0.35877 0.35912 0.35954 0.36092 0.36243 Eigenvalues --- 0.36356 0.36468 0.37006 0.38696 0.40813 Eigenvalues --- 0.41178 0.41469 0.42257 0.42357 0.42977 Eigenvalues --- 0.43920 0.45192 0.45238 0.46241 0.46578 Eigenvalues --- 0.46980 0.47269 0.47434 0.48362 0.50004 Eigenvalues --- 0.50313 0.52151 0.52405 0.52645 0.53709 Eigenvalues --- 0.54391 0.54666 0.55619 0.56737 0.57257 Eigenvalues --- 0.60933 0.67353 1.28770 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-3.28741249D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04472727D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002189 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91886 -0.00000 0.00000 0.00000 0.00000 2.91886 R19 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 -0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 -0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 -0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 -0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13432 D5 -2.85223 0.00000 0.00000 0.00000 0.00000 -2.85223 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90183 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00000 0.00000 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07769 0.00000 0.00000 0.00003 0.00003 -3.07766 D80 0.06458 0.00000 0.00000 0.00003 0.00003 0.06461 D81 0.07531 0.00000 0.00000 0.00004 0.00004 0.07535 D82 -3.06560 0.00000 0.00000 0.00004 0.00004 -3.06557 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 -0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 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=-2.991730D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233967 5.336064 7.763113 2 9 0 -0.209399 7.358286 1.454100 3 9 0 3.029558 10.099841 4.840815 4 8 0 2.783125 5.893664 5.091162 5 1 0 1.838038 5.707574 5.036010 6 7 0 4.851964 6.240107 1.504169 7 7 0 4.808767 8.241230 2.550052 8 7 0 4.710839 7.232900 3.444444 9 7 0 1.916308 7.709221 8.767770 10 7 0 -0.156711 9.187807 15.911227 11 6 0 4.895028 7.593324 1.406766 12 6 0 4.725916 6.052018 2.801496 13 6 0 4.463369 7.507976 4.834623 14 6 0 2.973941 7.286568 5.178664 15 6 0 2.074390 8.054482 4.161651 16 6 0 1.282075 7.344789 3.260261 17 6 0 0.549357 8.050814 2.323637 18 6 0 0.525408 9.443974 2.303930 19 6 0 1.347048 10.131593 3.171367 20 6 0 2.119887 9.440133 4.055791 21 6 0 2.621983 7.813804 6.505053 22 6 0 2.249853 7.098283 7.625130 23 6 0 1.780202 5.496557 9.376803 24 6 0 1.658574 6.838349 9.749277 25 6 0 1.271825 7.320941 11.080665 26 6 0 1.069424 6.441031 12.146919 27 6 0 0.701842 6.917131 13.391365 28 6 0 0.532261 8.290731 13.584712 29 6 0 0.734574 9.179568 12.524840 30 6 0 1.101596 8.693339 11.284912 31 6 0 0.152073 8.786245 14.868941 32 1 0 4.999127 8.114553 0.469854 33 1 0 4.645932 5.110875 3.316838 34 1 0 1.267079 6.266252 3.226285 35 1 0 -0.180083 9.936463 1.642540 36 1 0 2.637969 8.887359 6.627331 37 1 0 1.614051 4.623522 9.985536 38 1 0 1.201947 5.376803 12.016281 39 1 0 0.547066 6.233943 14.213268 40 1 0 0.602732 10.240433 12.678915 41 1 0 1.259837 9.370014 10.458555 42 1 0 4.745252 8.537390 5.020327 43 1 0 5.057009 6.840053 5.455607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061379 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780624 4.443752 4.555198 0.964812 0.000000 6 N 6.844384 5.183650 5.417741 4.155315 4.673462 7 N 6.499661 5.211784 3.444940 4.008932 4.628675 8 N 5.327643 5.309042 3.604983 2.867283 3.621144 9 N 2.596559 7.624406 4.730261 4.191070 4.235417 10 N 9.324324 14.572524 11.555870 11.686223 11.591436 11 C 7.251180 5.110055 4.642768 4.574249 5.106139 12 C 5.598218 5.280071 4.839558 3.007006 3.667634 13 C 4.273581 5.769324 2.962029 2.344149 3.189728 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515062 3.609878 2.357350 2.456711 2.515620 16 C 5.021628 2.342412 3.625211 2.776890 2.478478 17 C 6.308381 1.345883 4.084861 4.159593 3.808994 18 C 7.042498 2.369018 3.624460 5.046846 4.811231 19 C 6.698347 3.614244 2.370423 4.869083 4.825962 20 C 5.531784 4.065520 1.370758 3.753575 3.869401 21 C 2.805792 5.808300 2.856881 2.389977 2.684933 22 C 1.767684 6.648092 4.167697 2.855954 2.967693 23 C 1.683940 8.378172 6.582271 4.419305 4.346304 24 C 2.555932 8.518781 6.050613 4.884166 4.850335 25 C 3.983919 9.739927 7.053201 6.339976 6.281832 26 C 4.668497 10.808012 8.402867 7.281489 7.189837 27 C 6.043542 11.980121 9.415934 8.618155 8.518564 28 C 6.746620 12.188981 9.271737 9.107837 9.025412 29 C 6.300377 11.259194 8.072056 8.381724 8.327962 30 C 4.995661 10.007294 6.871803 7.002018 6.964619 31 C 8.168894 13.495469 10.515168 10.530642 10.440653 32 H 8.279960 5.354384 5.189014 5.585651 6.052752 33 H 5.063363 5.665235 5.461222 2.689058 3.346023 34 H 4.731060 2.552091 4.517681 2.432074 1.978186 35 H 8.028245 2.585220 4.534032 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142719 7.646037 5.189884 5.071800 38 H 4.376775 10.838719 8.782628 7.122116 7.016994 39 H 6.727282 12.830930 10.437950 9.398328 9.282550 40 H 7.132943 11.617349 8.206404 9.012353 8.971443 41 H 4.948443 9.342693 5.934944 6.573759 6.569001 42 H 4.906926 6.217462 2.327463 3.293060 4.057093 43 H 3.944127 6.634431 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799754 14.336606 13 C 3.584748 2.424092 1.438577 4.690167 12.118504 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621745 12.013108 16 C 4.128958 3.707500 3.435529 5.555872 12.865215 17 C 4.739475 4.269672 4.386698 6.596369 13.653347 18 C 5.442745 4.455820 4.869030 6.835583 13.626791 19 C 5.496149 3.992869 4.448829 6.124677 12.862972 20 C 4.920893 3.306765 3.458129 5.023968 12.074681 21 C 5.697209 4.539466 3.750746 2.372510 9.903793 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483334 7.956755 6.840789 2.298984 7.750849 24 C 8.862135 7.982520 7.015903 1.337236 6.839944 25 C 10.280802 9.280531 8.375347 2.432201 5.372172 26 C 11.296730 10.455776 9.466785 3.707312 4.818527 27 C 12.609017 11.668510 10.729073 4.845613 3.498969 28 C 12.992475 11.834470 11.018373 5.045460 2.586909 29 C 12.126357 10.815541 10.102167 4.204044 3.501724 30 C 10.758557 9.499752 8.753996 2.822808 4.819816 31 C 14.394059 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861348 16.314734 33 H 2.145550 3.227011 2.126848 6.626832 14.082094 34 H 3.977156 4.111129 3.583501 5.762961 13.094671 35 H 6.245294 5.346589 5.871731 7.753990 14.288333 36 H 6.177095 4.664123 4.143041 2.547604 9.700063 37 H 9.221227 8.864561 7.693168 3.331043 7.686488 38 H 11.161201 10.527277 9.446364 4.062426 5.616076 39 H 13.418397 12.578629 11.588895 5.805576 3.479034 40 H 12.606885 11.148157 10.545011 4.840410 3.483190 41 H 10.143013 8.741480 8.103975 2.459256 5.636616 42 H 4.201460 2.488775 2.046042 4.767822 11.960936 43 H 4.001980 3.235300 2.078205 4.646492 11.916997 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244041 3.200696 1.544597 0.000000 15 C 3.969642 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706989 3.553290 2.558529 1.394249 17 C 4.464841 4.654802 4.681795 3.822807 2.388312 18 C 4.829429 5.421919 5.065573 4.349001 2.789473 19 C 4.705825 5.310036 4.400141 3.843200 2.413313 20 C 4.257868 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522047 3.585307 2.558310 3.597330 23 C 8.810224 7.226370 5.645936 4.717364 5.816127 24 C 8.980095 7.635350 5.698166 4.777196 5.733537 25 C 10.333737 9.060108 7.016693 6.142638 7.003924 26 C 11.459228 10.042818 8.131845 7.273149 8.208391 27 C 12.714978 11.361643 9.365683 8.529208 9.400270 28 C 12.954631 11.784580 9.624468 8.810891 9.551337 29 C 11.976523 10.966121 8.708477 7.909774 8.544229 30 C 10.638511 9.595865 7.369724 6.539950 7.217708 31 C 14.323018 13.191637 10.995853 10.203600 10.903065 32 H 1.077182 3.124939 4.439164 5.192285 4.710314 33 H 3.142129 1.075976 2.843078 3.315959 3.998920 34 H 4.270103 3.491403 3.787466 2.786791 2.173575 35 H 5.594876 6.364033 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906645 2.184959 2.662871 37 H 9.652970 7.958313 6.555196 5.661019 6.775030 38 H 11.450485 9.888707 8.170372 7.317115 8.344239 39 H 13.592615 12.154194 10.243026 9.413916 10.328702 40 H 12.348778 11.493776 9.159900 8.402483 8.915601 41 H 9.914944 9.036224 6.734865 5.929262 6.484220 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672921 4.970163 4.255710 2.982605 22 C 4.477660 5.648435 6.065570 5.463701 4.270987 23 C 6.409070 7.601733 8.196471 7.757487 6.631768 24 C 6.519629 7.605298 7.969099 7.362839 6.276772 25 C 7.820447 8.817041 9.060656 8.394190 7.386409 26 C 8.935026 9.967885 10.305244 9.708649 8.692781 27 C 10.156714 11.126684 11.373095 10.733006 9.773911 28 C 10.394773 11.263643 11.339579 10.606149 9.728413 29 C 9.460370 10.265131 10.226469 9.421727 8.585556 30 C 8.139175 9.001236 9.030697 8.243691 7.338584 31 C 11.752283 12.573120 12.587752 11.835167 11.010181 32 H 4.711198 4.820895 5.014515 4.970343 4.786035 33 H 4.038453 5.139223 6.064688 6.009276 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262563 8.460768 9.133946 8.766016 7.656206 38 H 8.974813 10.075889 10.551272 10.042987 8.984579 39 H 11.033702 12.027649 12.334387 11.736917 10.766975 40 H 9.877110 10.584378 10.405799 9.537260 8.792071 41 H 7.477797 8.271756 8.187964 7.327395 6.460649 42 H 4.063708 5.011430 5.099784 4.184248 2.939017 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010457 4.719319 3.011774 2.500729 1.397178 27 C 7.205016 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203006 4.253064 2.785264 29 C 6.454879 5.534888 4.956617 3.746843 2.414286 30 C 5.092367 4.154119 3.784283 2.471717 1.397916 31 C 8.775005 7.728047 6.605788 5.681092 4.213312 32 H 6.493450 7.732353 9.825941 9.944630 11.274392 33 H 4.644019 5.315294 6.714486 7.299640 8.749057 34 H 3.870530 4.583443 6.219694 6.559725 7.924877 35 H 6.000108 7.053456 9.130953 8.871198 9.900869 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931295 38 H 6.191050 4.831543 2.704730 2.735678 2.158687 39 H 8.137433 6.859310 5.045370 4.639825 3.394118 40 H 6.934153 6.174696 5.898707 4.612131 3.394926 41 H 4.461771 3.764199 4.055199 2.659209 2.141463 42 H 2.690030 3.883689 6.084165 5.897227 7.090285 43 H 2.824692 3.557195 5.283770 5.475853 6.797069 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447207 3.708840 32 H 12.433707 13.669891 13.855808 12.831343 11.510483 33 H 9.619306 10.968797 11.509257 10.800013 9.427967 34 H 8.924535 10.201568 10.579956 9.758796 8.417815 35 H 11.140974 12.162609 12.076065 10.946869 9.806294 36 H 6.237845 7.306336 7.293499 6.203943 4.908273 37 H 2.876026 4.206238 5.250976 5.289527 4.302835 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288229 9.436561 9.547713 8.533209 7.248833 43 H 7.799597 9.052606 9.415953 8.609927 7.284281 31 32 33 34 35 31 C 0.000000 32 H 15.207854 0.000000 33 H 12.928813 4.153570 0.000000 34 H 11.964324 4.994228 3.572078 0.000000 35 H 13.280475 5.614158 7.027090 4.251232 0.000000 36 H 8.608951 6.639790 5.408614 4.507400 5.821527 37 H 6.581283 10.686171 7.341754 6.964655 10.052454 38 H 4.567735 12.459286 9.360131 8.835122 11.415560 39 H 2.664615 14.568424 11.695904 11.010597 13.124809 40 H 2.667203 13.149480 11.415267 10.275587 11.068278 41 H 4.584696 10.739302 8.978308 7.870141 8.950774 42 H 10.869886 4.577122 3.827890 4.524859 6.133986 43 H 10.791521 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589912 2.204809 0.000000 39 H 8.304151 4.648185 2.447511 0.000000 40 H 6.526459 6.310843 4.945002 4.290606 0.000000 41 H 4.100058 4.783136 4.286676 4.943769 2.473746 42 H 2.673122 7.055217 8.455039 10.365365 8.872136 43 H 3.378780 6.106327 7.748874 9.869325 9.142174 41 42 43 41 H 0.000000 42 H 6.512734 0.000000 43 H 6.771167 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356218 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708263282 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356141372 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 37. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2963 851. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 37. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2963 851. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000517 -0.000000131 -0.000000318 2 9 -0.000001747 0.000001567 0.000000675 3 9 0.000000256 -0.000000029 0.000000087 4 8 -0.000001150 0.000000060 -0.000000435 5 1 -0.000001241 0.000000362 -0.000000158 6 7 -0.000002098 -0.000000196 -0.000001005 7 7 -0.000001084 -0.000000323 -0.000000703 8 7 -0.000001172 -0.000000402 -0.000000836 9 7 0.000000601 -0.000000162 0.000000118 10 7 0.000003291 -0.000000420 0.000000915 11 6 -0.000001688 -0.000000235 -0.000000819 12 6 -0.000001796 -0.000000342 -0.000000985 13 6 -0.000000654 -0.000000514 -0.000000715 14 6 -0.000000647 -0.000000063 -0.000000310 15 6 -0.000000662 0.000000388 0.000000094 16 6 -0.000001168 0.000000799 0.000000261 17 6 -0.000001218 0.000001212 0.000000570 18 6 -0.000000758 0.000001206 0.000000744 19 6 -0.000000258 0.000000832 0.000000576 20 6 -0.000000197 0.000000376 0.000000282 21 6 -0.000000043 -0.000000075 -0.000000105 22 6 0.000000022 -0.000000169 -0.000000088 23 6 0.000000007 -0.000000208 -0.000000178 24 6 0.000000631 -0.000000205 0.000000042 25 6 0.000001159 -0.000000256 0.000000220 26 6 0.000001184 -0.000000334 0.000000177 27 6 0.000001719 -0.000000396 0.000000340 28 6 0.000002269 -0.000000338 0.000000596 29 6 0.000002278 -0.000000259 0.000000644 30 6 0.000001718 -0.000000228 0.000000465 31 6 0.000002835 -0.000000369 0.000000795 32 1 -0.000001769 -0.000000116 -0.000000785 33 1 -0.000001957 -0.000000383 -0.000001097 34 1 -0.000001582 0.000000815 0.000000088 35 1 -0.000000766 0.000001546 0.000001036 36 1 0.000000367 -0.000000129 0.000000034 37 1 -0.000000111 -0.000000218 -0.000000250 38 1 0.000000761 -0.000000354 -0.000000008 39 1 0.000001734 -0.000000432 0.000000306 40 1 0.000002686 -0.000000234 0.000000839 41 1 0.000001711 -0.000000168 0.000000523 42 1 -0.000000242 -0.000000651 -0.000000656 43 1 -0.000000705 -0.000000824 -0.000000975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003291 RMS 0.000000947 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 0.000000012 Search for a local minimum. Step number 72 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 72 DE= 8.19D-12 DEPred=-2.99D-12 R=-2.74D+00 Trust test=-2.74D+00 RLast= 7.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00103 0.00373 0.00545 0.00637 0.01117 Eigenvalues --- 0.01185 0.01371 0.01512 0.01610 0.01840 Eigenvalues --- 0.01847 0.01879 0.01944 0.02071 0.02119 Eigenvalues --- 0.02122 0.02154 0.02183 0.02188 0.02225 Eigenvalues --- 0.02227 0.02237 0.02252 0.02254 0.02261 Eigenvalues --- 0.02307 0.02363 0.02471 0.02492 0.02523 Eigenvalues --- 0.02634 0.03560 0.03674 0.04748 0.05356 Eigenvalues --- 0.05567 0.06450 0.06492 0.07051 0.07489 Eigenvalues --- 0.07939 0.08219 0.09273 0.12136 0.12805 Eigenvalues --- 0.15508 0.15668 0.15895 0.15981 0.15989 Eigenvalues --- 0.16002 0.16010 0.16023 0.16054 0.16132 Eigenvalues --- 0.16147 0.16790 0.19842 0.21815 0.22051 Eigenvalues --- 0.22679 0.23018 0.23357 0.23635 0.23757 Eigenvalues --- 0.23969 0.24300 0.24849 0.24929 0.25017 Eigenvalues --- 0.25236 0.25776 0.25824 0.26050 0.26924 Eigenvalues --- 0.28177 0.29436 0.33099 0.33748 0.34857 Eigenvalues --- 0.34897 0.35412 0.35514 0.35805 0.35864 Eigenvalues --- 0.35877 0.35912 0.35954 0.36092 0.36243 Eigenvalues --- 0.36357 0.36468 0.37011 0.38711 0.40811 Eigenvalues --- 0.41188 0.41492 0.42258 0.42354 0.42978 Eigenvalues --- 0.43925 0.45193 0.45243 0.46242 0.46582 Eigenvalues --- 0.46982 0.47269 0.47435 0.48366 0.50005 Eigenvalues --- 0.50310 0.52149 0.52401 0.52646 0.53711 Eigenvalues --- 0.54388 0.54669 0.55625 0.56749 0.57260 Eigenvalues --- 0.60944 0.67372 1.28771 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-3.41675817D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02782879D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002444 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 -0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 -0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 -0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 -0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 -0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 -0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 -0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 -0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 -0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 -0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 -0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 -0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 -0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13432 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85223 -0.00000 0.00000 0.00000 0.00000 -2.85223 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09301 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90183 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 -0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00000 -0.00000 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07766 -0.00000 0.00000 -0.00004 -0.00004 -3.07770 D80 0.06461 -0.00000 0.00000 -0.00004 -0.00004 0.06457 D81 0.07535 -0.00000 0.00000 -0.00004 -0.00004 0.07531 D82 -3.06557 -0.00000 0.00000 -0.00004 -0.00004 -3.06561 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00000 -0.00000 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 -0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 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=-3.552970D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233980 5.336064 7.763115 2 9 0 -0.209404 7.358267 1.454108 3 9 0 3.029548 10.099841 4.840812 4 8 0 2.783137 5.893664 5.091164 5 1 0 1.838050 5.707569 5.036013 6 7 0 4.851968 6.240117 1.504166 7 7 0 4.808760 8.241240 2.550049 8 7 0 4.710840 7.232909 3.444442 9 7 0 1.916311 7.709220 8.767770 10 7 0 -0.156717 9.187811 15.911223 11 6 0 4.895022 7.593334 1.406763 12 6 0 4.725924 6.052028 2.801494 13 6 0 4.463371 7.507985 4.834620 14 6 0 2.973946 7.286569 5.178664 15 6 0 2.074389 8.054477 4.161653 16 6 0 1.282075 7.344780 3.260266 17 6 0 0.549351 8.050800 2.323643 18 6 0 0.525394 9.443960 2.303935 19 6 0 1.347033 10.131583 3.171369 20 6 0 2.119878 9.440128 4.055791 21 6 0 2.621986 7.813804 6.505054 22 6 0 2.249860 7.098282 7.625131 23 6 0 1.780213 5.496556 9.376804 24 6 0 1.658579 6.838349 9.749277 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069382 6.441028 12.146908 27 6 0 0.701798 6.917129 13.391353 28 6 0 0.532258 8.290733 13.584710 29 6 0 0.734615 9.179573 12.524848 30 6 0 1.101638 8.693342 11.284921 31 6 0 0.152068 8.786248 14.868938 32 1 0 4.999116 8.114563 0.469850 33 1 0 4.645946 5.110884 3.316837 34 1 0 1.267084 6.266242 3.226290 35 1 0 -0.180102 9.936444 1.642547 36 1 0 2.637968 8.887359 6.627330 37 1 0 1.614067 4.623521 9.985538 38 1 0 1.201870 5.376797 12.016262 39 1 0 0.546987 6.233939 14.213247 40 1 0 0.602805 10.240441 12.678931 41 1 0 1.259912 9.370019 10.458572 42 1 0 4.745250 8.537400 5.020324 43 1 0 5.057016 6.840065 5.455604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061374 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443751 4.555198 0.964812 0.000000 6 N 6.844386 5.183652 5.417739 4.155315 4.673462 7 N 6.499662 5.211785 3.444937 4.008931 4.628674 8 N 5.327645 5.309044 3.604982 2.867283 3.621144 9 N 2.596559 7.624401 4.730261 4.191070 4.235416 10 N 9.324325 14.572514 11.555868 11.686224 11.591435 11 C 7.251181 5.110056 4.642765 4.574248 5.106138 12 C 5.598221 5.280073 4.839556 3.007007 3.667634 13 C 4.273583 5.769325 2.962028 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408633 1.950346 15 C 4.515061 3.609878 2.357350 2.456711 2.515620 16 C 5.021625 2.342412 3.625211 2.776889 2.478477 17 C 6.308378 1.345883 4.084860 4.159592 3.808994 18 C 7.042495 2.369018 3.624460 5.046845 4.811230 19 C 6.698345 3.614244 2.370423 4.869083 4.825961 20 C 5.531783 4.065520 1.370758 3.753574 3.869401 21 C 2.805791 5.808299 2.856881 2.389977 2.684933 22 C 1.767684 6.648089 4.167697 2.855955 2.967693 23 C 1.683940 8.378165 6.582271 4.419306 4.346302 24 C 2.555932 8.518774 6.050613 4.884166 4.850334 25 C 3.983919 9.739919 7.053200 6.339976 6.281830 26 C 4.668498 10.807987 8.402869 7.281489 7.189829 27 C 6.043543 11.980097 9.415935 8.618155 8.518557 28 C 6.746620 12.188972 9.271735 9.107838 9.025411 29 C 6.300378 11.259201 8.072052 8.381724 8.327967 30 C 4.995661 10.007304 6.871799 7.002018 6.964625 31 C 8.168895 13.495460 10.515166 10.530642 10.440652 32 H 8.279961 5.354384 5.189011 5.585651 6.052751 33 H 5.063367 5.665238 5.461221 2.689059 3.346024 34 H 4.731057 2.552091 4.517681 2.432074 1.978185 35 H 8.028241 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142712 7.646037 5.189883 5.071797 38 H 4.376776 10.838681 8.782633 7.122116 7.016980 39 H 6.727283 12.830895 10.437953 9.398328 9.282540 40 H 7.132944 11.617368 8.206397 9.012354 8.971452 41 H 4.948444 9.342719 5.934937 6.573761 6.569013 42 H 4.906927 6.217463 2.327462 3.293060 4.057093 43 H 3.944130 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970966 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799755 14.336608 13 C 3.584748 2.424092 1.438577 4.690169 12.118505 14 C 4.257224 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179455 2.853111 4.621743 12.013104 16 C 4.128959 3.707501 3.435530 5.555869 12.865209 17 C 4.739476 4.269672 4.386699 6.596365 13.653338 18 C 5.442745 4.455820 4.869030 6.835579 13.626782 19 C 5.496148 3.992868 4.448829 6.124674 12.862964 20 C 4.920892 3.306763 3.458128 5.023966 12.074676 21 C 5.697208 4.539465 3.750746 2.372510 9.903793 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483336 7.956757 6.840791 2.298984 7.750851 24 C 8.862137 7.982521 7.015906 1.337236 6.839945 25 C 10.280803 9.280531 8.375349 2.432201 5.372172 26 C 11.296737 10.455784 9.466795 3.707313 4.818527 27 C 12.609023 11.668517 10.729082 4.845613 3.498969 28 C 12.992477 11.834469 11.018374 5.045460 2.586909 29 C 12.126353 10.815533 10.102161 4.204043 3.501724 30 C 10.758552 9.499744 8.753989 2.822806 4.819816 31 C 14.394060 13.180927 12.398160 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314731 33 H 2.145550 3.227011 2.126848 6.626835 14.082098 34 H 3.977158 4.111130 3.583503 5.762958 13.094666 35 H 6.245295 5.346590 5.871732 7.753985 14.288321 36 H 6.177095 4.664122 4.143041 2.547604 9.700062 37 H 9.221229 8.864562 7.693170 3.331043 7.686492 38 H 11.161214 10.527292 9.446382 4.062428 5.616076 39 H 13.418407 12.578639 11.588908 5.805577 3.479034 40 H 12.606877 11.148144 10.544998 4.840408 3.483190 41 H 10.143004 8.741464 8.103960 2.459252 5.636616 42 H 4.201460 2.488776 2.046042 4.767823 11.960936 43 H 4.001980 3.235301 2.078205 4.646494 11.917001 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706990 3.553291 2.558529 1.394249 17 C 4.464841 4.654804 4.681796 3.822807 2.388312 18 C 4.829429 5.421920 5.065573 4.349001 2.789473 19 C 4.705823 5.310037 4.400141 3.843200 2.413313 20 C 4.257866 4.454656 3.135557 2.574508 1.390433 21 C 5.586400 4.609421 2.504910 1.470089 2.418535 22 C 6.775696 5.522048 3.585308 2.558310 3.597329 23 C 8.810225 7.226373 5.645938 4.717364 5.816124 24 C 8.980096 7.635352 5.698169 4.777196 5.733534 25 C 10.333737 9.060110 7.016695 6.142638 7.003921 26 C 11.459234 10.042828 8.131858 7.273151 8.208383 27 C 12.714983 11.361651 9.365694 8.529209 9.400263 28 C 12.954631 11.784582 9.624469 8.810890 9.551334 29 C 11.976517 10.966117 8.708470 7.909772 8.544230 30 C 10.638505 9.595860 7.369715 6.539948 7.217710 31 C 14.323017 13.191639 10.995855 10.203599 10.903062 32 H 1.077182 3.124939 4.439164 5.192284 4.710313 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270104 3.491405 3.787467 2.786791 2.173575 35 H 5.594876 6.364034 6.135845 5.428994 3.869163 36 H 5.832934 5.199586 2.906644 2.184959 2.662870 37 H 9.652971 7.958315 6.555198 5.661019 6.775027 38 H 11.450497 9.888723 8.170394 7.317119 8.344228 39 H 13.592623 12.154206 10.243042 9.413918 10.328691 40 H 12.348768 11.493767 9.159885 8.402480 8.915605 41 H 9.914932 9.036213 6.734846 5.929259 6.484228 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541750 4.672920 4.970161 4.255709 2.982605 22 C 4.477657 5.648433 6.065568 5.463699 4.270986 23 C 6.409065 7.601727 8.196465 7.757483 6.631765 24 C 6.519624 7.605292 7.969093 7.362835 6.276770 25 C 7.820442 8.817034 9.060649 8.394184 7.386406 26 C 8.935011 9.967865 10.305224 9.708635 8.692774 27 C 10.156700 11.126664 11.373075 10.732993 9.773904 28 C 10.394768 11.263635 11.339571 10.606142 9.728409 29 C 9.460374 10.265137 10.226473 9.421728 8.585556 30 C 8.139181 9.001243 9.030703 8.243694 7.338584 31 C 11.752277 12.573111 12.587742 11.835159 11.010176 32 H 4.711197 4.820895 5.014514 4.970341 4.786032 33 H 4.038455 5.139225 6.064690 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893363 2.680818 37 H 7.262559 8.460762 9.133940 8.766012 7.656203 38 H 8.974791 10.075859 10.551243 10.042968 8.984570 39 H 11.033682 12.027621 12.334360 11.736899 10.766966 40 H 9.877121 10.584392 10.405812 9.537267 8.792073 41 H 7.477814 8.271777 8.187984 7.327407 6.460655 42 H 4.063709 5.011431 5.099785 4.184249 2.939017 43 H 4.395956 5.620863 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719320 3.011774 2.500730 1.397178 27 C 7.205017 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253065 2.785265 29 C 6.454876 5.534887 4.956619 3.746843 2.414286 30 C 5.092365 4.154118 3.784285 2.471717 1.397916 31 C 8.775004 7.728047 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825941 9.944631 11.274392 33 H 4.644020 5.315297 6.714490 7.299643 8.749061 34 H 3.870529 4.583441 6.219689 6.559721 7.924873 35 H 6.000106 7.053452 9.130946 8.871191 9.900860 36 H 1.080614 2.084953 4.448921 3.860596 4.914488 37 H 4.827793 3.478534 1.077196 2.227838 2.931297 38 H 6.191054 4.831546 2.704729 2.735678 2.158688 39 H 8.137435 6.859311 5.045370 4.639825 3.394118 40 H 6.934149 6.174694 5.898709 4.612131 3.394926 41 H 4.461766 3.764197 4.055200 2.659209 2.141463 42 H 2.690030 3.883690 6.084168 5.897229 7.090287 43 H 2.824692 3.557197 5.283774 5.475858 6.797074 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422923 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433712 13.669895 13.855807 12.831336 11.510477 33 H 9.619317 10.968806 11.509261 10.800010 9.427963 34 H 8.924520 10.201554 10.579952 9.758801 8.417821 35 H 11.140949 12.162585 12.076054 10.946874 9.806301 36 H 6.237847 7.306338 7.293497 6.203939 4.908269 37 H 2.876027 4.206239 5.250979 5.289531 4.302839 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288243 9.436573 9.547714 8.533198 7.248821 43 H 7.799616 9.052623 9.415957 8.609917 7.284270 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928816 4.153570 0.000000 34 H 11.964319 4.994228 3.572081 0.000000 35 H 13.280464 5.614157 7.027091 4.251232 0.000000 36 H 8.608950 6.639789 5.408614 4.507400 5.821526 37 H 6.581286 10.686171 7.341757 6.964651 10.052448 38 H 4.567735 12.459296 9.360148 8.835099 11.415525 39 H 2.664615 14.568430 11.695918 11.010577 13.124775 40 H 2.667203 13.149470 11.415259 10.275599 11.068294 41 H 4.584696 10.739291 8.978298 7.870158 8.950798 42 H 10.869887 4.577123 3.827890 4.524860 6.133987 43 H 10.791525 5.146400 2.780893 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589918 2.204806 0.000000 39 H 8.304154 4.648186 2.447511 0.000000 40 H 6.526453 6.310848 4.945001 4.290606 0.000000 41 H 4.100050 4.783140 4.286676 4.943769 2.473745 42 H 2.673121 7.055219 8.455064 10.365384 8.872117 43 H 3.378780 6.106331 7.748906 9.869351 9.142156 41 42 43 41 H 0.000000 42 H 6.512709 0.000000 43 H 6.771142 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356216 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709567398 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357445481 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3188. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2320 1834. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3188. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1692 219. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000557 -0.000000164 -0.000000354 2 9 -0.000001725 0.000001600 0.000000708 3 9 0.000000256 -0.000000006 0.000000080 4 8 -0.000001148 0.000000003 -0.000000406 5 1 -0.000001216 0.000000380 -0.000000156 6 7 -0.000002146 -0.000000225 -0.000000979 7 7 -0.000001120 -0.000000335 -0.000000725 8 7 -0.000001172 -0.000000436 -0.000000792 9 7 0.000000604 -0.000000178 0.000000074 10 7 0.000003289 -0.000000410 0.000000934 11 6 -0.000001625 -0.000000186 -0.000000825 12 6 -0.000001775 -0.000000342 -0.000001022 13 6 -0.000000652 -0.000000530 -0.000000714 14 6 -0.000000615 -0.000000048 -0.000000255 15 6 -0.000000686 0.000000460 0.000000069 16 6 -0.000001217 0.000000812 0.000000214 17 6 -0.000001243 0.000001167 0.000000525 18 6 -0.000000733 0.000001214 0.000000756 19 6 -0.000000206 0.000000756 0.000000629 20 6 -0.000000245 0.000000426 0.000000242 21 6 -0.000000043 -0.000000139 -0.000000095 22 6 0.000000079 -0.000000072 -0.000000109 23 6 0.000000022 -0.000000192 -0.000000145 24 6 0.000000561 -0.000000219 0.000000045 25 6 0.000001182 -0.000000265 0.000000252 26 6 0.000001185 -0.000000327 0.000000175 27 6 0.000001742 -0.000000352 0.000000358 28 6 0.000002268 -0.000000333 0.000000594 29 6 0.000002247 -0.000000278 0.000000654 30 6 0.000001711 -0.000000215 0.000000488 31 6 0.000002846 -0.000000400 0.000000739 32 1 -0.000001768 -0.000000115 -0.000000789 33 1 -0.000001965 -0.000000379 -0.000001087 34 1 -0.000001579 0.000000824 0.000000094 35 1 -0.000000777 0.000001545 0.000001024 36 1 0.000000375 -0.000000131 0.000000030 37 1 -0.000000109 -0.000000234 -0.000000228 38 1 0.000000782 -0.000000366 -0.000000014 39 1 0.000001743 -0.000000429 0.000000304 40 1 0.000002678 -0.000000248 0.000000834 41 1 0.000001694 -0.000000170 0.000000511 42 1 -0.000000239 -0.000000650 -0.000000650 43 1 -0.000000705 -0.000000812 -0.000000986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003289 RMS 0.000000947 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 73 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 73 DE= 1.96D-11 DEPred=-3.55D-12 R=-5.50D+00 Trust test=-5.50D+00 RLast= 7.87D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00105 0.00379 0.00545 0.00637 0.01113 Eigenvalues --- 0.01183 0.01368 0.01513 0.01610 0.01840 Eigenvalues --- 0.01852 0.01880 0.01936 0.02072 0.02119 Eigenvalues --- 0.02122 0.02156 0.02183 0.02188 0.02225 Eigenvalues --- 0.02227 0.02237 0.02251 0.02254 0.02260 Eigenvalues --- 0.02307 0.02363 0.02471 0.02492 0.02523 Eigenvalues --- 0.02635 0.03560 0.03672 0.04752 0.05358 Eigenvalues --- 0.05566 0.06448 0.06493 0.07050 0.07487 Eigenvalues --- 0.07941 0.08220 0.09272 0.12140 0.12805 Eigenvalues --- 0.15508 0.15664 0.15893 0.15981 0.15989 Eigenvalues --- 0.16002 0.16010 0.16023 0.16053 0.16132 Eigenvalues --- 0.16147 0.16783 0.19834 0.21802 0.22051 Eigenvalues --- 0.22673 0.23017 0.23351 0.23634 0.23755 Eigenvalues --- 0.23969 0.24303 0.24850 0.24930 0.25017 Eigenvalues --- 0.25235 0.25780 0.25826 0.26052 0.26933 Eigenvalues --- 0.28184 0.29432 0.33099 0.33756 0.34854 Eigenvalues --- 0.34897 0.35410 0.35514 0.35805 0.35864 Eigenvalues --- 0.35877 0.35912 0.35953 0.36092 0.36243 Eigenvalues --- 0.36357 0.36469 0.37009 0.38697 0.40813 Eigenvalues --- 0.41186 0.41469 0.42265 0.42355 0.42978 Eigenvalues --- 0.43924 0.45195 0.45238 0.46243 0.46580 Eigenvalues --- 0.46982 0.47269 0.47437 0.48372 0.50010 Eigenvalues --- 0.50312 0.52146 0.52408 0.52645 0.53711 Eigenvalues --- 0.54385 0.54668 0.55619 0.56759 0.57265 Eigenvalues --- 0.60938 0.67349 1.28769 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-4.51139424D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04678081D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002599 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91886 -0.00000 0.00000 0.00000 0.00000 2.91886 R19 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 -0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 -0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 -0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 -0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 -0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13431 D5 -2.85223 0.00000 0.00000 0.00000 0.00000 -2.85223 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90183 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00000 0.00000 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07770 0.00000 0.00000 0.00004 0.00004 -3.07766 D80 0.06457 0.00000 0.00000 0.00004 0.00004 0.06461 D81 0.07531 0.00000 0.00000 0.00004 0.00004 0.07535 D82 -3.06561 0.00000 0.00000 0.00004 0.00004 -3.06556 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 -0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.219914D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233966 5.336064 7.763113 2 9 0 -0.209399 7.358287 1.454099 3 9 0 3.029559 10.099840 4.840815 4 8 0 2.783125 5.893664 5.091162 5 1 0 1.838037 5.707574 5.036009 6 7 0 4.851964 6.240107 1.504169 7 7 0 4.808767 8.241230 2.550052 8 7 0 4.710838 7.232899 3.444444 9 7 0 1.916308 7.709221 8.767770 10 7 0 -0.156710 9.187807 15.911227 11 6 0 4.895028 7.593324 1.406766 12 6 0 4.725916 6.052018 2.801496 13 6 0 4.463369 7.507976 4.834623 14 6 0 2.973941 7.286568 5.178663 15 6 0 2.074390 8.054482 4.161651 16 6 0 1.282075 7.344790 3.260261 17 6 0 0.549357 8.050815 2.323637 18 6 0 0.525409 9.443975 2.303930 19 6 0 1.347049 10.131593 3.171367 20 6 0 2.119888 9.440133 4.055791 21 6 0 2.621982 7.813804 6.505053 22 6 0 2.249853 7.098283 7.625129 23 6 0 1.780202 5.496557 9.376802 24 6 0 1.658574 6.838350 9.749277 25 6 0 1.271825 7.320941 11.080665 26 6 0 1.069427 6.441031 12.146919 27 6 0 0.701845 6.917131 13.391366 28 6 0 0.532261 8.290731 13.584712 29 6 0 0.734571 9.179568 12.524840 30 6 0 1.101593 8.693338 11.284911 31 6 0 0.152073 8.786245 14.868941 32 1 0 4.999128 8.114552 0.469854 33 1 0 4.645931 5.110875 3.316838 34 1 0 1.267079 6.266252 3.226285 35 1 0 -0.180082 9.936464 1.642540 36 1 0 2.637969 8.887359 6.627331 37 1 0 1.614050 4.623523 9.985536 38 1 0 1.201952 5.376803 12.016282 39 1 0 0.547071 6.233943 14.213269 40 1 0 0.602727 10.240433 12.678914 41 1 0 1.259832 9.370013 10.458553 42 1 0 4.745253 8.537389 5.020327 43 1 0 5.057009 6.840053 5.455607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061379 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780624 4.443752 4.555198 0.964812 0.000000 6 N 6.844384 5.183650 5.417741 4.155315 4.673462 7 N 6.499661 5.211784 3.444940 4.008932 4.628675 8 N 5.327643 5.309042 3.604984 2.867283 3.621144 9 N 2.596559 7.624406 4.730261 4.191070 4.235417 10 N 9.324324 14.572524 11.555870 11.686223 11.591436 11 C 7.251180 5.110055 4.642768 4.574249 5.106139 12 C 5.598218 5.280071 4.839558 3.007006 3.667634 13 C 4.273581 5.769324 2.962028 2.344149 3.189728 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515063 3.609878 2.357350 2.456711 2.515620 16 C 5.021628 2.342412 3.625211 2.776890 2.478478 17 C 6.308381 1.345883 4.084861 4.159593 3.808994 18 C 7.042498 2.369018 3.624460 5.046846 4.811231 19 C 6.698347 3.614244 2.370423 4.869083 4.825962 20 C 5.531784 4.065520 1.370758 3.753575 3.869401 21 C 2.805792 5.808300 2.856881 2.389977 2.684933 22 C 1.767684 6.648092 4.167697 2.855954 2.967694 23 C 1.683940 8.378172 6.582271 4.419305 4.346304 24 C 2.555932 8.518781 6.050613 4.884166 4.850335 25 C 3.983919 9.739928 7.053201 6.339976 6.281832 26 C 4.668497 10.808013 8.402867 7.281489 7.189837 27 C 6.043542 11.980122 9.415934 8.618155 8.518565 28 C 6.746619 12.188981 9.271737 9.107837 9.025412 29 C 6.300377 11.259193 8.072057 8.381724 8.327962 30 C 4.995661 10.007294 6.871803 7.002018 6.964619 31 C 8.168894 13.495470 10.515169 10.530642 10.440653 32 H 8.279960 5.354384 5.189014 5.585651 6.052752 33 H 5.063363 5.665235 5.461222 2.689058 3.346023 34 H 4.731060 2.552091 4.517681 2.432074 1.978185 35 H 8.028245 2.585220 4.534032 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142719 7.646037 5.189884 5.071800 38 H 4.376775 10.838722 8.782628 7.122116 7.016995 39 H 6.727282 12.830932 10.437950 9.398328 9.282551 40 H 7.132943 11.617348 8.206404 9.012353 8.971443 41 H 4.948443 9.342691 5.934944 6.573759 6.569000 42 H 4.906926 6.217462 2.327463 3.293060 4.057093 43 H 3.944127 6.634431 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799754 14.336606 13 C 3.584748 2.424092 1.438577 4.690167 12.118503 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179457 2.853111 4.621745 12.013108 16 C 4.128958 3.707500 3.435529 5.555872 12.865215 17 C 4.739475 4.269672 4.386698 6.596369 13.653347 18 C 5.442745 4.455820 4.869030 6.835584 13.626792 19 C 5.496149 3.992869 4.448829 6.124678 12.862973 20 C 4.920893 3.306765 3.458129 5.023968 12.074682 21 C 5.697209 4.539466 3.750746 2.372510 9.903793 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483334 7.956755 6.840788 2.298984 7.750849 24 C 8.862135 7.982520 7.015903 1.337236 6.839944 25 C 10.280802 9.280531 8.375347 2.432201 5.372172 26 C 11.296730 10.455775 9.466784 3.707312 4.818527 27 C 12.609017 11.668510 10.729072 4.845613 3.498969 28 C 12.992475 11.834470 11.018373 5.045460 2.586909 29 C 12.126357 10.815541 10.102168 4.204045 3.501724 30 C 10.758557 9.499753 8.753997 2.822808 4.819816 31 C 14.394059 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861348 16.314734 33 H 2.145550 3.227011 2.126848 6.626832 14.082094 34 H 3.977156 4.111129 3.583501 5.762961 13.094671 35 H 6.245294 5.346589 5.871731 7.753991 14.288334 36 H 6.177095 4.664123 4.143041 2.547604 9.700064 37 H 9.221227 8.864561 7.693168 3.331043 7.686488 38 H 11.161200 10.527277 9.446363 4.062426 5.616076 39 H 13.418397 12.578628 11.588894 5.805576 3.479034 40 H 12.606885 11.148158 10.545011 4.840410 3.483190 41 H 10.143014 8.741481 8.103976 2.459256 5.636616 42 H 4.201460 2.488775 2.046042 4.767822 11.960936 43 H 4.001980 3.235300 2.078205 4.646492 11.916997 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244041 3.200696 1.544597 0.000000 15 C 3.969642 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706989 3.553290 2.558529 1.394249 17 C 4.464841 4.654802 4.681795 3.822807 2.388312 18 C 4.829429 5.421919 5.065573 4.349001 2.789473 19 C 4.705825 5.310036 4.400141 3.843200 2.413313 20 C 4.257868 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522047 3.585307 2.558310 3.597330 23 C 8.810224 7.226370 5.645935 4.717364 5.816127 24 C 8.980095 7.635350 5.698166 4.777196 5.733537 25 C 10.333737 9.060108 7.016693 6.142638 7.003924 26 C 11.459227 10.042818 8.131845 7.273149 8.208391 27 C 12.714977 11.361642 9.365683 8.529208 9.400270 28 C 12.954631 11.784580 9.624468 8.810891 9.551338 29 C 11.976524 10.966121 8.708478 7.909774 8.544229 30 C 10.638511 9.595865 7.369725 6.539950 7.217708 31 C 14.323018 13.191637 10.995853 10.203600 10.903066 32 H 1.077182 3.124939 4.439164 5.192285 4.710314 33 H 3.142129 1.075976 2.843078 3.315959 3.998920 34 H 4.270103 3.491403 3.787466 2.786791 2.173575 35 H 5.594876 6.364033 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906645 2.184959 2.662871 37 H 9.652970 7.958313 6.555196 5.661019 6.775030 38 H 11.450484 9.888706 8.170371 7.317115 8.344240 39 H 13.592614 12.154193 10.243025 9.413916 10.328702 40 H 12.348779 11.493776 9.159901 8.402484 8.915601 41 H 9.914945 9.036225 6.734867 5.929262 6.484220 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672921 4.970163 4.255710 2.982605 22 C 4.477660 5.648436 6.065571 5.463701 4.270987 23 C 6.409070 7.601733 8.196471 7.757488 6.631768 24 C 6.519629 7.605298 7.969099 7.362839 6.276772 25 C 7.820447 8.817041 9.060657 8.394190 7.386410 26 C 8.935026 9.967886 10.305245 9.708649 8.692781 27 C 10.156714 11.126685 11.373096 10.733007 9.773912 28 C 10.394773 11.263643 11.339580 10.606150 9.728413 29 C 9.460369 10.265131 10.226468 9.421727 8.585556 30 C 8.139175 9.001235 9.030696 8.243690 7.338584 31 C 11.752283 12.573120 12.587752 11.835167 11.010181 32 H 4.711198 4.820895 5.014515 4.970343 4.786035 33 H 4.038453 5.139223 6.064688 6.009276 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262564 8.460768 9.133946 8.766016 7.656206 38 H 8.974814 10.075891 10.551274 10.042988 8.984580 39 H 11.033703 12.027650 12.334388 11.736918 10.766976 40 H 9.877109 10.584377 10.405798 9.537259 8.792071 41 H 7.477796 8.271754 8.187963 7.327394 6.460649 42 H 4.063708 5.011430 5.099784 4.184248 2.939016 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010457 4.719319 3.011774 2.500729 1.397178 27 C 7.205016 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203005 4.253064 2.785264 29 C 6.454879 5.534888 4.956617 3.746843 2.414286 30 C 5.092368 4.154119 3.784283 2.471717 1.397916 31 C 8.775005 7.728047 6.605788 5.681092 4.213312 32 H 6.493450 7.732353 9.825941 9.944631 11.274392 33 H 4.644019 5.315294 6.714486 7.299640 8.749057 34 H 3.870530 4.583443 6.219694 6.559725 7.924877 35 H 6.000108 7.053456 9.130953 8.871198 9.900869 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931295 38 H 6.191050 4.831543 2.704730 2.735678 2.158687 39 H 8.137433 6.859310 5.045370 4.639825 3.394118 40 H 6.934153 6.174696 5.898707 4.612131 3.394926 41 H 4.461772 3.764199 4.055198 2.659209 2.141463 42 H 2.690030 3.883689 6.084165 5.897227 7.090285 43 H 2.824691 3.557195 5.283769 5.475853 6.797069 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447207 3.708840 32 H 12.433707 13.669891 13.855809 12.831343 11.510483 33 H 9.619305 10.968796 11.509257 10.800013 9.427967 34 H 8.924536 10.201569 10.579957 9.758796 8.417814 35 H 11.140975 12.162610 12.076065 10.946869 9.806293 36 H 6.237844 7.306336 7.293499 6.203944 4.908274 37 H 2.876026 4.206238 5.250976 5.289527 4.302835 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288228 9.436560 9.547713 8.533209 7.248833 43 H 7.799596 9.052605 9.415952 8.609927 7.284282 31 32 33 34 35 31 C 0.000000 32 H 15.207854 0.000000 33 H 12.928812 4.153570 0.000000 34 H 11.964324 4.994228 3.572078 0.000000 35 H 13.280476 5.614158 7.027090 4.251232 0.000000 36 H 8.608951 6.639790 5.408614 4.507400 5.821527 37 H 6.581282 10.686171 7.341754 6.964656 10.052455 38 H 4.567735 12.459286 9.360129 8.835123 11.415562 39 H 2.664615 14.568423 11.695903 11.010598 13.124810 40 H 2.667203 13.149481 11.415267 10.275586 11.068277 41 H 4.584696 10.739303 8.978309 7.870139 8.950772 42 H 10.869886 4.577122 3.827890 4.524859 6.133986 43 H 10.791521 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589912 2.204809 0.000000 39 H 8.304151 4.648185 2.447511 0.000000 40 H 6.526460 6.310843 4.945002 4.290606 0.000000 41 H 4.100059 4.783136 4.286676 4.943769 2.473746 42 H 2.673122 7.055217 8.455038 10.365364 8.872137 43 H 3.378780 6.106327 7.748872 9.869324 9.142175 41 42 43 41 H 0.000000 42 H 6.512736 0.000000 43 H 6.771169 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356218 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708207146 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356085236 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1773. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1878 1835. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1773. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3368 2672. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000515 -0.000000127 -0.000000316 2 9 -0.000001747 0.000001566 0.000000676 3 9 0.000000264 -0.000000024 0.000000093 4 8 -0.000001149 0.000000069 -0.000000436 5 1 -0.000001245 0.000000360 -0.000000157 6 7 -0.000002097 -0.000000194 -0.000001010 7 7 -0.000001082 -0.000000327 -0.000000699 8 7 -0.000001172 -0.000000397 -0.000000840 9 7 0.000000603 -0.000000159 0.000000114 10 7 0.000003291 -0.000000421 0.000000912 11 6 -0.000001690 -0.000000238 -0.000000819 12 6 -0.000001795 -0.000000339 -0.000000980 13 6 -0.000000652 -0.000000514 -0.000000718 14 6 -0.000000649 -0.000000062 -0.000000319 15 6 -0.000000663 0.000000368 0.000000095 16 6 -0.000001165 0.000000801 0.000000263 17 6 -0.000001211 0.000001226 0.000000577 18 6 -0.000000759 0.000001198 0.000000745 19 6 -0.000000274 0.000000841 0.000000558 20 6 -0.000000198 0.000000367 0.000000286 21 6 -0.000000044 -0.000000071 -0.000000102 22 6 0.000000017 -0.000000176 -0.000000084 23 6 0.000000006 -0.000000215 -0.000000182 24 6 0.000000637 -0.000000202 0.000000037 25 6 0.000001157 -0.000000255 0.000000219 26 6 0.000001183 -0.000000337 0.000000184 27 6 0.000001716 -0.000000394 0.000000341 28 6 0.000002267 -0.000000339 0.000000600 29 6 0.000002279 -0.000000260 0.000000647 30 6 0.000001718 -0.000000224 0.000000464 31 6 0.000002837 -0.000000369 0.000000795 32 1 -0.000001770 -0.000000116 -0.000000785 33 1 -0.000001956 -0.000000384 -0.000001099 34 1 -0.000001581 0.000000817 0.000000087 35 1 -0.000000762 0.000001544 0.000001040 36 1 0.000000366 -0.000000129 0.000000034 37 1 -0.000000112 -0.000000219 -0.000000250 38 1 0.000000759 -0.000000355 -0.000000008 39 1 0.000001734 -0.000000432 0.000000304 40 1 0.000002687 -0.000000234 0.000000838 41 1 0.000001713 -0.000000168 0.000000524 42 1 -0.000000242 -0.000000652 -0.000000656 43 1 -0.000000705 -0.000000825 -0.000000974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003291 RMS 0.000000947 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 0.000000015 Search for a local minimum. Step number 74 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 74 DE= 1.32D-11 DEPred=-4.22D-12 R=-3.13D+00 Trust test=-3.13D+00 RLast= 8.38D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00103 0.00372 0.00545 0.00637 0.01116 Eigenvalues --- 0.01185 0.01371 0.01512 0.01610 0.01840 Eigenvalues --- 0.01846 0.01879 0.01945 0.02071 0.02119 Eigenvalues --- 0.02122 0.02154 0.02183 0.02188 0.02225 Eigenvalues --- 0.02227 0.02237 0.02252 0.02254 0.02261 Eigenvalues --- 0.02307 0.02363 0.02471 0.02492 0.02523 Eigenvalues --- 0.02635 0.03561 0.03674 0.04748 0.05357 Eigenvalues --- 0.05567 0.06450 0.06494 0.07052 0.07488 Eigenvalues --- 0.07939 0.08219 0.09274 0.12136 0.12805 Eigenvalues --- 0.15497 0.15666 0.15895 0.15981 0.15989 Eigenvalues --- 0.16002 0.16010 0.16024 0.16054 0.16132 Eigenvalues --- 0.16147 0.16783 0.19841 0.21816 0.22051 Eigenvalues --- 0.22678 0.23018 0.23357 0.23634 0.23752 Eigenvalues --- 0.23968 0.24301 0.24848 0.24930 0.25018 Eigenvalues --- 0.25236 0.25776 0.25825 0.26054 0.26933 Eigenvalues --- 0.28187 0.29447 0.33099 0.33751 0.34857 Eigenvalues --- 0.34896 0.35412 0.35514 0.35805 0.35864 Eigenvalues --- 0.35877 0.35913 0.35954 0.36093 0.36244 Eigenvalues --- 0.36358 0.36468 0.37015 0.38708 0.40811 Eigenvalues --- 0.41196 0.41499 0.42265 0.42352 0.42978 Eigenvalues --- 0.43929 0.45196 0.45245 0.46243 0.46584 Eigenvalues --- 0.46984 0.47269 0.47437 0.48374 0.50009 Eigenvalues --- 0.50310 0.52145 0.52402 0.52645 0.53713 Eigenvalues --- 0.54383 0.54669 0.55627 0.56772 0.57269 Eigenvalues --- 0.60951 0.67372 1.28770 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-4.71663755D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02702141D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002871 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 -0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 -0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 -0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 -0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 -0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 -0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 -0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 -0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 -0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85223 -0.00000 0.00000 0.00000 0.00000 -2.85222 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09301 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90183 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00000 -0.00000 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07766 -0.00000 0.00000 -0.00005 -0.00005 -3.07770 D80 0.06461 -0.00000 0.00000 -0.00004 -0.00004 0.06457 D81 0.07535 -0.00000 0.00000 -0.00005 -0.00005 0.07530 D82 -3.06556 -0.00000 0.00000 -0.00005 -0.00005 -3.06561 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00000 -0.00000 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 -0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.883402D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233982 5.336064 7.763116 2 9 0 -0.209405 7.358265 1.454109 3 9 0 3.029547 10.099841 4.840812 4 8 0 2.783139 5.893664 5.091164 5 1 0 1.838052 5.707568 5.036013 6 7 0 4.851968 6.240118 1.504166 7 7 0 4.808760 8.241241 2.550048 8 7 0 4.710840 7.232910 3.444441 9 7 0 1.916312 7.709220 8.767770 10 7 0 -0.156718 9.187811 15.911222 11 6 0 4.895022 7.593335 1.406763 12 6 0 4.725925 6.052029 2.801493 13 6 0 4.463372 7.507986 4.834620 14 6 0 2.973947 7.286569 5.178664 15 6 0 2.074388 8.054477 4.161653 16 6 0 1.282075 7.344779 3.260266 17 6 0 0.549350 8.050799 2.323644 18 6 0 0.525392 9.443958 2.303936 19 6 0 1.347031 10.131582 3.171369 20 6 0 2.119877 9.440128 4.055791 21 6 0 2.621987 7.813804 6.505054 22 6 0 2.249861 7.098282 7.625131 23 6 0 1.780214 5.496556 9.376804 24 6 0 1.658580 6.838349 9.749277 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069377 6.441027 12.146907 27 6 0 0.701793 6.917129 13.391352 28 6 0 0.532258 8.290733 13.584709 29 6 0 0.734619 9.179573 12.524849 30 6 0 1.101643 8.693342 11.284922 31 6 0 0.152068 8.786249 14.868937 32 1 0 4.999115 8.114564 0.469850 33 1 0 4.645948 5.110885 3.316836 34 1 0 1.267085 6.266241 3.226291 35 1 0 -0.180104 9.936442 1.642548 36 1 0 2.637968 8.887359 6.627330 37 1 0 1.614068 4.623521 9.985538 38 1 0 1.201861 5.376796 12.016260 39 1 0 0.546978 6.233938 14.213245 40 1 0 0.602813 10.240441 12.678932 41 1 0 1.259920 9.370020 10.458574 42 1 0 4.745250 8.537401 5.020324 43 1 0 5.057017 6.840066 5.455603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061374 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443750 4.555198 0.964812 0.000000 6 N 6.844386 5.183653 5.417738 4.155315 4.673462 7 N 6.499662 5.211785 3.444936 4.008931 4.628674 8 N 5.327645 5.309044 3.604981 2.867283 3.621144 9 N 2.596559 7.624400 4.730261 4.191070 4.235416 10 N 9.324326 14.572513 11.555867 11.686224 11.591435 11 C 7.251182 5.110056 4.642764 4.574248 5.106138 12 C 5.598221 5.280073 4.839556 3.007007 3.667634 13 C 4.273583 5.769325 2.962028 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408633 1.950346 15 C 4.515061 3.609878 2.357350 2.456711 2.515619 16 C 5.021625 2.342412 3.625211 2.776889 2.478477 17 C 6.308377 1.345883 4.084860 4.159592 3.808993 18 C 7.042494 2.369018 3.624460 5.046845 4.811230 19 C 6.698344 3.614244 2.370423 4.869083 4.825961 20 C 5.531782 4.065520 1.370758 3.753574 3.869401 21 C 2.805791 5.808299 2.856881 2.389977 2.684933 22 C 1.767684 6.648089 4.167697 2.855955 2.967693 23 C 1.683940 8.378164 6.582271 4.419306 4.346302 24 C 2.555932 8.518773 6.050613 4.884166 4.850333 25 C 3.983919 9.739918 7.053200 6.339976 6.281830 26 C 4.668498 10.807984 8.402869 7.281489 7.189828 27 C 6.043543 11.980094 9.415935 8.618155 8.518557 28 C 6.746620 12.188971 9.271735 9.107838 9.025411 29 C 6.300378 11.259202 8.072052 8.381725 8.327968 30 C 4.995661 10.007305 6.871798 7.002019 6.964625 31 C 8.168895 13.495459 10.515166 10.530642 10.440652 32 H 8.279961 5.354385 5.189011 5.585651 6.052751 33 H 5.063367 5.665238 5.461221 2.689060 3.346025 34 H 4.731057 2.552091 4.517681 2.432074 1.978184 35 H 8.028240 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142711 7.646037 5.189883 5.071797 38 H 4.376776 10.838677 8.782633 7.122117 7.016979 39 H 6.727283 12.830891 10.437953 9.398328 9.282539 40 H 7.132944 11.617370 8.206396 9.012354 8.971453 41 H 4.948444 9.342722 5.934936 6.573761 6.569015 42 H 4.906928 6.217464 2.327462 3.293060 4.057093 43 H 3.944131 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970966 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799755 14.336608 13 C 3.584748 2.424092 1.438577 4.690169 12.118505 14 C 4.257225 3.344781 2.455037 3.765490 11.340352 15 C 4.250775 3.179455 2.853111 4.621743 12.013103 16 C 4.128959 3.707501 3.435530 5.555869 12.865208 17 C 4.739476 4.269672 4.386699 6.596364 13.653337 18 C 5.442746 4.455820 4.869031 6.835578 13.626780 19 C 5.496148 3.992868 4.448829 6.124674 12.862963 20 C 4.920892 3.306763 3.458128 5.023965 12.074676 21 C 5.697208 4.539465 3.750746 2.372510 9.903792 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483336 7.956757 6.840792 2.298984 7.750851 24 C 8.862137 7.982521 7.015906 1.337236 6.839945 25 C 10.280804 9.280531 8.375349 2.432201 5.372172 26 C 11.296738 10.455785 9.466797 3.707313 4.818527 27 C 12.609024 11.668518 10.729083 4.845613 3.498969 28 C 12.992477 11.834469 11.018375 5.045460 2.586909 29 C 12.126352 10.815532 10.102160 4.204043 3.501724 30 C 10.758552 9.499743 8.753988 2.822806 4.819816 31 C 14.394060 13.180927 12.398161 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314731 33 H 2.145550 3.227011 2.126848 6.626835 14.082098 34 H 3.977158 4.111130 3.583503 5.762958 13.094666 35 H 6.245295 5.346590 5.871732 7.753984 14.288319 36 H 6.177095 4.664122 4.143040 2.547604 9.700062 37 H 9.221229 8.864562 7.693170 3.331043 7.686492 38 H 11.161215 10.527294 9.446384 4.062429 5.616075 39 H 13.418408 12.578641 11.588910 5.805577 3.479034 40 H 12.606876 11.148142 10.544997 4.840408 3.483190 41 H 10.143003 8.741463 8.103958 2.459252 5.636616 42 H 4.201460 2.488776 2.046042 4.767823 11.960936 43 H 4.001979 3.235301 2.078205 4.646495 11.917001 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706990 3.553291 2.558529 1.394249 17 C 4.464842 4.654804 4.681796 3.822807 2.388312 18 C 4.829429 5.421920 5.065573 4.349001 2.789473 19 C 4.705823 5.310037 4.400141 3.843200 2.413313 20 C 4.257866 4.454656 3.135557 2.574508 1.390433 21 C 5.586400 4.609422 2.504910 1.470089 2.418535 22 C 6.775696 5.522048 3.585309 2.558310 3.597329 23 C 8.810226 7.226374 5.645939 4.717364 5.816124 24 C 8.980096 7.635353 5.698169 4.777196 5.733534 25 C 10.333737 9.060111 7.016696 6.142638 7.003920 26 C 11.459235 10.042829 8.131859 7.273151 8.208382 27 C 12.714983 11.361652 9.365695 8.529209 9.400262 28 C 12.954631 11.784583 9.624470 8.810890 9.551333 29 C 11.976517 10.966116 8.708469 7.909772 8.544230 30 C 10.638504 9.595860 7.369714 6.539948 7.217710 31 C 14.323017 13.191639 10.995855 10.203599 10.903061 32 H 1.077182 3.124939 4.439164 5.192284 4.710313 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270104 3.491406 3.787467 2.786792 2.173575 35 H 5.594877 6.364035 6.135845 5.428994 3.869163 36 H 5.832934 5.199586 2.906644 2.184959 2.662870 37 H 9.652971 7.958316 6.555199 5.661019 6.775027 38 H 11.450499 9.888725 8.170396 7.317120 8.344227 39 H 13.592624 12.154208 10.243044 9.413919 10.328690 40 H 12.348767 11.493766 9.159884 8.402480 8.915605 41 H 9.914931 9.036212 6.734844 5.929258 6.484229 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541750 4.672919 4.970161 4.255709 2.982604 22 C 4.477657 5.648432 6.065567 5.463699 4.270986 23 C 6.409064 7.601727 8.196464 7.757483 6.631765 24 C 6.519624 7.605291 7.969092 7.362834 6.276769 25 C 7.820442 8.817033 9.060648 8.394183 7.386406 26 C 8.935009 9.967862 10.305221 9.708633 8.692773 27 C 10.156698 11.126662 11.373073 10.732991 9.773903 28 C 10.394767 11.263634 11.339569 10.606141 9.728408 29 C 9.460374 10.265137 10.226473 9.421728 8.585556 30 C 8.139182 9.001244 9.030703 8.243694 7.338584 31 C 11.752276 12.573110 12.587741 11.835158 11.010175 32 H 4.711197 4.820895 5.014514 4.970341 4.786032 33 H 4.038456 5.139226 6.064690 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893363 2.680818 37 H 7.262558 8.460761 9.133939 8.766011 7.656203 38 H 8.974788 10.075855 10.551240 10.042966 8.984569 39 H 11.033679 12.027618 12.334356 11.736896 10.766965 40 H 9.877122 10.584393 10.405813 9.537267 8.792073 41 H 7.477815 8.271779 8.187986 7.327408 6.460655 42 H 4.063709 5.011431 5.099785 4.184249 2.939017 43 H 4.395956 5.620864 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719320 3.011774 2.500730 1.397178 27 C 7.205017 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253065 2.785265 29 C 6.454876 5.534887 4.956619 3.746843 2.414286 30 C 5.092364 4.154118 3.784285 2.471717 1.397916 31 C 8.775004 7.728047 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825941 9.944631 11.274392 33 H 4.644020 5.315297 6.714491 7.299644 8.749061 34 H 3.870529 4.583441 6.219689 6.559720 7.924872 35 H 6.000106 7.053452 9.130945 8.871190 9.900859 36 H 1.080614 2.084953 4.448921 3.860596 4.914488 37 H 4.827793 3.478534 1.077196 2.227838 2.931297 38 H 6.191055 4.831546 2.704729 2.735679 2.158688 39 H 8.137435 6.859311 5.045370 4.639825 3.394118 40 H 6.934148 6.174694 5.898709 4.612131 3.394926 41 H 4.461766 3.764196 4.055201 2.659209 2.141463 42 H 2.690030 3.883690 6.084168 5.897230 7.090287 43 H 2.824692 3.557197 5.283775 5.475858 6.797075 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422923 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433713 13.669895 13.855807 12.831336 11.510476 33 H 9.619318 10.968808 11.509261 10.800010 9.427963 34 H 8.924518 10.201553 10.579951 9.758802 8.417822 35 H 11.140946 12.162582 12.076052 10.946874 9.806302 36 H 6.237847 7.306338 7.293497 6.203939 4.908268 37 H 2.876027 4.206239 5.250980 5.289531 4.302839 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288245 9.436575 9.547714 8.533197 7.248819 43 H 7.799618 9.052625 9.415957 8.609916 7.284269 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928816 4.153570 0.000000 34 H 11.964318 4.994228 3.572081 0.000000 35 H 13.280462 5.614158 7.027092 4.251232 0.000000 36 H 8.608950 6.639788 5.408614 4.507400 5.821526 37 H 6.581286 10.686171 7.341758 6.964650 10.052446 38 H 4.567735 12.459298 9.360150 8.835096 11.415520 39 H 2.664615 14.568431 11.695919 11.010575 13.124771 40 H 2.667203 13.149468 11.415259 10.275600 11.068295 41 H 4.584696 10.739290 8.978297 7.870159 8.950800 42 H 10.869887 4.577123 3.827890 4.524860 6.133987 43 H 10.791525 5.146400 2.780893 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589918 2.204806 0.000000 39 H 8.304155 4.648186 2.447511 0.000000 40 H 6.526452 6.310848 4.945001 4.290606 0.000000 41 H 4.100049 4.783141 4.286676 4.943769 2.473745 42 H 2.673121 7.055219 8.455067 10.365386 8.872115 43 H 3.378780 6.106332 7.748910 9.869354 9.142154 41 42 43 41 H 0.000000 42 H 6.512706 0.000000 43 H 6.771139 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356215 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709689212 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357567297 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3195. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1677 173. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3195. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2963 851. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000561 -0.000000169 -0.000000363 2 9 -0.000001724 0.000001602 0.000000710 3 9 0.000000249 -0.000000008 0.000000075 4 8 -0.000001148 -0.000000003 -0.000000406 5 1 -0.000001213 0.000000382 -0.000000155 6 7 -0.000002152 -0.000000230 -0.000000972 7 7 -0.000001128 -0.000000330 -0.000000727 8 7 -0.000001169 -0.000000438 -0.000000787 9 7 0.000000601 -0.000000181 0.000000079 10 7 0.000003288 -0.000000409 0.000000938 11 6 -0.000001616 -0.000000184 -0.000000822 12 6 -0.000001775 -0.000000345 -0.000001032 13 6 -0.000000648 -0.000000529 -0.000000716 14 6 -0.000000613 -0.000000054 -0.000000249 15 6 -0.000000688 0.000000482 0.000000064 16 6 -0.000001222 0.000000807 0.000000211 17 6 -0.000001249 0.000001155 0.000000518 18 6 -0.000000731 0.000001222 0.000000755 19 6 -0.000000191 0.000000741 0.000000646 20 6 -0.000000245 0.000000438 0.000000236 21 6 -0.000000043 -0.000000140 -0.000000090 22 6 0.000000087 -0.000000063 -0.000000116 23 6 0.000000024 -0.000000186 -0.000000136 24 6 0.000000556 -0.000000221 0.000000043 25 6 0.000001185 -0.000000269 0.000000254 26 6 0.000001186 -0.000000324 0.000000172 27 6 0.000001745 -0.000000353 0.000000357 28 6 0.000002267 -0.000000330 0.000000594 29 6 0.000002245 -0.000000279 0.000000651 30 6 0.000001709 -0.000000215 0.000000492 31 6 0.000002848 -0.000000403 0.000000736 32 1 -0.000001769 -0.000000115 -0.000000788 33 1 -0.000001965 -0.000000378 -0.000001087 34 1 -0.000001578 0.000000823 0.000000095 35 1 -0.000000779 0.000001546 0.000001021 36 1 0.000000375 -0.000000132 0.000000029 37 1 -0.000000108 -0.000000234 -0.000000227 38 1 0.000000784 -0.000000366 -0.000000014 39 1 0.000001744 -0.000000429 0.000000305 40 1 0.000002677 -0.000000249 0.000000833 41 1 0.000001692 -0.000000170 0.000000511 42 1 -0.000000240 -0.000000650 -0.000000650 43 1 -0.000000706 -0.000000811 -0.000000986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003288 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000018 Search for a local minimum. Step number 75 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 75 DE= 3.18D-12 DEPred=-4.88D-12 R=-6.52D-01 Trust test=-6.52D-01 RLast= 9.23D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00105 0.00380 0.00545 0.00637 0.01112 Eigenvalues --- 0.01183 0.01367 0.01513 0.01610 0.01840 Eigenvalues --- 0.01853 0.01880 0.01935 0.02072 0.02119 Eigenvalues --- 0.02122 0.02157 0.02183 0.02188 0.02225 Eigenvalues --- 0.02227 0.02237 0.02251 0.02254 0.02261 Eigenvalues --- 0.02307 0.02363 0.02471 0.02492 0.02523 Eigenvalues --- 0.02635 0.03561 0.03672 0.04752 0.05359 Eigenvalues --- 0.05566 0.06447 0.06494 0.07050 0.07486 Eigenvalues --- 0.07941 0.08220 0.09272 0.12140 0.12805 Eigenvalues --- 0.15498 0.15662 0.15892 0.15981 0.15988 Eigenvalues --- 0.16002 0.16010 0.16023 0.16053 0.16132 Eigenvalues --- 0.16147 0.16775 0.19832 0.21799 0.22051 Eigenvalues --- 0.22672 0.23018 0.23350 0.23632 0.23750 Eigenvalues --- 0.23969 0.24304 0.24850 0.24931 0.25018 Eigenvalues --- 0.25234 0.25780 0.25827 0.26057 0.26942 Eigenvalues --- 0.28194 0.29440 0.33100 0.33761 0.34853 Eigenvalues --- 0.34897 0.35409 0.35515 0.35805 0.35864 Eigenvalues --- 0.35877 0.35912 0.35953 0.36093 0.36244 Eigenvalues --- 0.36359 0.36470 0.37012 0.38696 0.40814 Eigenvalues --- 0.41192 0.41470 0.42273 0.42353 0.42978 Eigenvalues --- 0.43928 0.45197 0.45238 0.46244 0.46582 Eigenvalues --- 0.46983 0.47269 0.47440 0.48381 0.50014 Eigenvalues --- 0.50312 0.52141 0.52411 0.52644 0.53710 Eigenvalues --- 0.54380 0.54669 0.55618 0.56780 0.57272 Eigenvalues --- 0.60944 0.67347 1.28768 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-6.68824870D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04965846D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003132 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 -0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91886 -0.00000 0.00000 0.00000 0.00000 2.91886 R19 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 -0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 -0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 -0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 -0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13431 D5 -2.85222 0.00000 0.00000 0.00000 0.00000 -2.85222 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09301 D46 -3.03093 0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90183 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00001 0.00001 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07770 0.00000 0.00000 0.00005 0.00005 -3.07765 D80 0.06457 0.00000 0.00000 0.00005 0.00005 0.06462 D81 0.07530 0.00000 0.00000 0.00005 0.00005 0.07535 D82 -3.06561 0.00000 0.00000 0.00005 0.00005 -3.06556 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 -0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 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=-6.167010D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233964 5.336064 7.763112 2 9 0 -0.209399 7.358289 1.454099 3 9 0 3.029560 10.099840 4.840815 4 8 0 2.783124 5.893664 5.091162 5 1 0 1.838036 5.707575 5.036009 6 7 0 4.851964 6.240106 1.504169 7 7 0 4.808768 8.241229 2.550053 8 7 0 4.710838 7.232898 3.444445 9 7 0 1.916307 7.709221 8.767770 10 7 0 -0.156710 9.187806 15.911227 11 6 0 4.895029 7.593323 1.406767 12 6 0 4.725915 6.052017 2.801496 13 6 0 4.463368 7.507975 4.834623 14 6 0 2.973941 7.286568 5.178663 15 6 0 2.074391 8.054483 4.161651 16 6 0 1.282075 7.344791 3.260261 17 6 0 0.549358 8.050817 2.323637 18 6 0 0.525410 9.443976 2.303930 19 6 0 1.347050 10.131594 3.171367 20 6 0 2.119889 9.440134 4.055791 21 6 0 2.621982 7.813804 6.505053 22 6 0 2.249852 7.098283 7.625129 23 6 0 1.780200 5.496557 9.376802 24 6 0 1.658573 6.838350 9.749277 25 6 0 1.271825 7.320941 11.080665 26 6 0 1.069431 6.441031 12.146921 27 6 0 0.701850 6.917132 13.391367 28 6 0 0.532261 8.290730 13.584712 29 6 0 0.734567 9.179567 12.524839 30 6 0 1.101589 8.693338 11.284910 31 6 0 0.152074 8.786245 14.868941 32 1 0 4.999129 8.114551 0.469855 33 1 0 4.645929 5.110874 3.316838 34 1 0 1.267078 6.266253 3.226285 35 1 0 -0.180080 9.936466 1.642539 36 1 0 2.637970 8.887359 6.627331 37 1 0 1.614048 4.623523 9.985536 38 1 0 1.201961 5.376804 12.016284 39 1 0 0.547079 6.233944 14.213271 40 1 0 0.602719 10.240432 12.678912 41 1 0 1.259824 9.370013 10.458551 42 1 0 4.745253 8.537388 5.020327 43 1 0 5.057008 6.840051 5.455607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061379 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780624 4.443752 4.555198 0.964812 0.000000 6 N 6.844384 5.183651 5.417741 4.155315 4.673462 7 N 6.499661 5.211784 3.444940 4.008932 4.628675 8 N 5.327643 5.309042 3.604983 2.867283 3.621144 9 N 2.596559 7.624406 4.730261 4.191070 4.235417 10 N 9.324324 14.572525 11.555871 11.686223 11.591436 11 C 7.251180 5.110055 4.642768 4.574249 5.106139 12 C 5.598218 5.280071 4.839558 3.007006 3.667633 13 C 4.273581 5.769324 2.962028 2.344149 3.189728 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515063 3.609878 2.357350 2.456711 2.515620 16 C 5.021628 2.342412 3.625211 2.776890 2.478478 17 C 6.308382 1.345883 4.084861 4.159593 3.808994 18 C 7.042498 2.369018 3.624460 5.046846 4.811231 19 C 6.698347 3.614244 2.370423 4.869083 4.825962 20 C 5.531784 4.065521 1.370758 3.753575 3.869401 21 C 2.805792 5.808300 2.856881 2.389977 2.684933 22 C 1.767684 6.648093 4.167697 2.855954 2.967694 23 C 1.683940 8.378173 6.582271 4.419305 4.346304 24 C 2.555932 8.518781 6.050613 4.884166 4.850335 25 C 3.983919 9.739928 7.053201 6.339976 6.281832 26 C 4.668497 10.808016 8.402866 7.281489 7.189838 27 C 6.043542 11.980124 9.415934 8.618155 8.518565 28 C 6.746619 12.188982 9.271737 9.107837 9.025412 29 C 6.300377 11.259192 8.072057 8.381724 8.327962 30 C 4.995661 10.007292 6.871803 7.002018 6.964618 31 C 8.168894 13.495470 10.515169 10.530642 10.440653 32 H 8.279960 5.354384 5.189014 5.585651 6.052752 33 H 5.063363 5.665235 5.461222 2.689058 3.346022 34 H 4.731060 2.552091 4.517681 2.432074 1.978185 35 H 8.028246 2.585220 4.534032 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142720 7.646037 5.189884 5.071800 38 H 4.376775 10.838725 8.782627 7.122116 7.016996 39 H 6.727282 12.830935 10.437950 9.398328 9.282552 40 H 7.132943 11.617345 8.206405 9.012353 8.971442 41 H 4.948443 9.342687 5.934945 6.573759 6.568999 42 H 4.906926 6.217462 2.327463 3.293060 4.057093 43 H 3.944127 6.634431 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799754 14.336606 13 C 3.584748 2.424092 1.438577 4.690167 12.118503 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179457 2.853111 4.621745 12.013108 16 C 4.128958 3.707501 3.435529 5.555873 12.865215 17 C 4.739475 4.269672 4.386698 6.596370 13.653347 18 C 5.442745 4.455820 4.869030 6.835584 13.626792 19 C 5.496149 3.992869 4.448829 6.124678 12.862973 20 C 4.920893 3.306765 3.458129 5.023968 12.074682 21 C 5.697209 4.539466 3.750746 2.372510 9.903794 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483333 7.956755 6.840788 2.298984 7.750849 24 C 8.862135 7.982520 7.015903 1.337236 6.839944 25 C 10.280802 9.280531 8.375347 2.432201 5.372172 26 C 11.296729 10.455775 9.466783 3.707312 4.818527 27 C 12.609016 11.668509 10.729071 4.845613 3.498969 28 C 12.992475 11.834470 11.018373 5.045460 2.586909 29 C 12.126358 10.815542 10.102169 4.204045 3.501724 30 C 10.758558 9.499754 8.753997 2.822808 4.819816 31 C 14.394059 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861348 16.314734 33 H 2.145550 3.227011 2.126848 6.626832 14.082094 34 H 3.977156 4.111130 3.583501 5.762961 13.094671 35 H 6.245294 5.346589 5.871731 7.753991 14.288334 36 H 6.177095 4.664123 4.143041 2.547604 9.700064 37 H 9.221227 8.864561 7.693167 3.331043 7.686487 38 H 11.161199 10.527275 9.446361 4.062425 5.616076 39 H 13.418396 12.578627 11.588892 5.805576 3.479034 40 H 12.606886 11.148159 10.545013 4.840410 3.483190 41 H 10.143015 8.741482 8.103978 2.459256 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960936 43 H 4.001980 3.235300 2.078205 4.646491 11.916996 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244041 3.200696 1.544597 0.000000 15 C 3.969642 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706989 3.553290 2.558529 1.394249 17 C 4.464841 4.654802 4.681795 3.822807 2.388312 18 C 4.829429 5.421919 5.065573 4.349001 2.789473 19 C 4.705825 5.310036 4.400141 3.843200 2.413313 20 C 4.257868 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522047 3.585307 2.558310 3.597331 23 C 8.810224 7.226370 5.645935 4.717364 5.816127 24 C 8.980095 7.635350 5.698166 4.777196 5.733537 25 C 10.333737 9.060108 7.016693 6.142638 7.003924 26 C 11.459227 10.042817 8.131843 7.273149 8.208392 27 C 12.714977 11.361642 9.365682 8.529208 9.400271 28 C 12.954631 11.784580 9.624468 8.810891 9.551338 29 C 11.976524 10.966122 8.708479 7.909775 8.544229 30 C 10.638512 9.595866 7.369726 6.539951 7.217707 31 C 14.323018 13.191636 10.995853 10.203600 10.903066 32 H 1.077182 3.124939 4.439164 5.192285 4.710315 33 H 3.142129 1.075976 2.843078 3.315959 3.998919 34 H 4.270104 3.491403 3.787466 2.786791 2.173575 35 H 5.594876 6.364033 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906645 2.184959 2.662871 37 H 9.652970 7.958313 6.555196 5.661019 6.775030 38 H 11.450483 9.888705 8.170368 7.317114 8.344241 39 H 13.592613 12.154192 10.243023 9.413916 10.328703 40 H 12.348780 11.493777 9.159902 8.402484 8.915600 41 H 9.914946 9.036226 6.734869 5.929263 6.484219 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672921 4.970163 4.255710 2.982605 22 C 4.477660 5.648436 6.065571 5.463701 4.270988 23 C 6.409070 7.601734 8.196472 7.757488 6.631768 24 C 6.519629 7.605298 7.969099 7.362840 6.276773 25 C 7.820448 8.817042 9.060657 8.394190 7.386410 26 C 8.935028 9.967888 10.305247 9.708651 8.692782 27 C 10.156716 11.126686 11.373098 10.733008 9.773912 28 C 10.394774 11.263643 11.339580 10.606150 9.728413 29 C 9.460368 10.265130 10.226468 9.421726 8.585556 30 C 8.139174 9.001234 9.030695 8.243690 7.338583 31 C 11.752283 12.573120 12.587753 11.835167 11.010181 32 H 4.711198 4.820896 5.014515 4.970343 4.786035 33 H 4.038453 5.139223 6.064688 6.009276 5.066500 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262564 8.460769 9.133947 8.766016 7.656206 38 H 8.974816 10.075894 10.551277 10.042989 8.984580 39 H 11.033705 12.027653 12.334391 11.736920 10.766977 40 H 9.877108 10.584375 10.405796 9.537258 8.792070 41 H 7.477794 8.271751 8.187960 7.327392 6.460648 42 H 4.063708 5.011430 5.099784 4.184248 2.939016 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547542 1.468014 0.000000 26 C 6.010456 4.719319 3.011774 2.500729 1.397178 27 C 7.205016 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203005 4.253064 2.785264 29 C 6.454879 5.534888 4.956617 3.746843 2.414286 30 C 5.092368 4.154119 3.784283 2.471717 1.397916 31 C 8.775005 7.728047 6.605788 5.681092 4.213312 32 H 6.493450 7.732353 9.825941 9.944631 11.274392 33 H 4.644018 5.315294 6.714486 7.299639 8.749056 34 H 3.870530 4.583443 6.219694 6.559725 7.924878 35 H 6.000108 7.053456 9.130954 8.871199 9.900870 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931295 38 H 6.191049 4.831542 2.704730 2.735677 2.158687 39 H 8.137432 6.859310 5.045370 4.639825 3.394118 40 H 6.934153 6.174696 5.898707 4.612131 3.394926 41 H 4.461772 3.764199 4.055198 2.659209 2.141463 42 H 2.690030 3.883689 6.084165 5.897227 7.090285 43 H 2.824691 3.557195 5.283769 5.475852 6.797069 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447206 3.708840 32 H 12.433707 13.669891 13.855809 12.831344 11.510484 33 H 9.619304 10.968795 11.509257 10.800014 9.427968 34 H 8.924537 10.201570 10.579957 9.758795 8.417813 35 H 11.140977 12.162612 12.076066 10.946868 9.806292 36 H 6.237844 7.306336 7.293499 6.203944 4.908274 37 H 2.876026 4.206238 5.250976 5.289526 4.302834 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288227 9.436559 9.547713 8.533211 7.248835 43 H 7.799594 9.052604 9.415952 8.609928 7.284284 31 32 33 34 35 31 C 0.000000 32 H 15.207854 0.000000 33 H 12.928812 4.153570 0.000000 34 H 11.964324 4.994228 3.572078 0.000000 35 H 13.280476 5.614158 7.027090 4.251232 0.000000 36 H 8.608952 6.639791 5.408614 4.507400 5.821527 37 H 6.581282 10.686171 7.341754 6.964656 10.052455 38 H 4.567735 12.459285 9.360128 8.835126 11.415565 39 H 2.664615 14.568422 11.695901 11.010600 13.124814 40 H 2.667203 13.149482 11.415268 10.275584 11.068274 41 H 4.584696 10.739304 8.978310 7.870137 8.950769 42 H 10.869886 4.577122 3.827890 4.524859 6.133985 43 H 10.791521 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589911 2.204810 0.000000 39 H 8.304151 4.648185 2.447511 0.000000 40 H 6.526461 6.310842 4.945002 4.290606 0.000000 41 H 4.100060 4.783136 4.286676 4.943769 2.473746 42 H 2.673122 7.055217 8.455035 10.365362 8.872140 43 H 3.378780 6.106327 7.748868 9.869321 9.142178 41 42 43 41 H 0.000000 42 H 6.512738 0.000000 43 H 6.771172 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356218 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708117726 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7355995818 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3026. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2296 1627. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3026. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2963 851. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000512 -0.000000124 -0.000000314 2 9 -0.000001750 0.000001564 0.000000675 3 9 0.000000271 -0.000000020 0.000000099 4 8 -0.000001148 0.000000080 -0.000000438 5 1 -0.000001248 0.000000356 -0.000000155 6 7 -0.000002097 -0.000000190 -0.000001013 7 7 -0.000001082 -0.000000328 -0.000000695 8 7 -0.000001170 -0.000000391 -0.000000841 9 7 0.000000602 -0.000000157 0.000000115 10 7 0.000003291 -0.000000423 0.000000909 11 6 -0.000001692 -0.000000245 -0.000000819 12 6 -0.000001795 -0.000000338 -0.000000980 13 6 -0.000000651 -0.000000513 -0.000000721 14 6 -0.000000652 -0.000000063 -0.000000328 15 6 -0.000000665 0.000000353 0.000000094 16 6 -0.000001159 0.000000801 0.000000269 17 6 -0.000001204 0.000001237 0.000000583 18 6 -0.000000762 0.000001193 0.000000744 19 6 -0.000000286 0.000000852 0.000000543 20 6 -0.000000201 0.000000353 0.000000290 21 6 -0.000000045 -0.000000065 -0.000000097 22 6 0.000000012 -0.000000184 -0.000000082 23 6 0.000000006 -0.000000221 -0.000000184 24 6 0.000000645 -0.000000199 0.000000031 25 6 0.000001154 -0.000000254 0.000000218 26 6 0.000001181 -0.000000339 0.000000190 27 6 0.000001713 -0.000000396 0.000000340 28 6 0.000002265 -0.000000338 0.000000604 29 6 0.000002282 -0.000000261 0.000000649 30 6 0.000001718 -0.000000220 0.000000462 31 6 0.000002840 -0.000000367 0.000000795 32 1 -0.000001770 -0.000000116 -0.000000784 33 1 -0.000001955 -0.000000385 -0.000001100 34 1 -0.000001581 0.000000818 0.000000086 35 1 -0.000000757 0.000001543 0.000001043 36 1 0.000000365 -0.000000130 0.000000034 37 1 -0.000000112 -0.000000219 -0.000000251 38 1 0.000000757 -0.000000354 -0.000000008 39 1 0.000001733 -0.000000432 0.000000303 40 1 0.000002688 -0.000000233 0.000000838 41 1 0.000001715 -0.000000168 0.000000524 42 1 -0.000000243 -0.000000653 -0.000000656 43 1 -0.000000705 -0.000000826 -0.000000973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003291 RMS 0.000000947 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 0.000000018 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 76 DE= -1.23D-11 DEPred=-6.17D-12 R= 1.99D+00 Trust test= 1.99D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00103 0.00371 0.00545 0.00637 0.01116 Eigenvalues --- 0.01185 0.01371 0.01512 0.01610 0.01840 Eigenvalues --- 0.01846 0.01879 0.01946 0.02071 0.02119 Eigenvalues --- 0.02122 0.02154 0.02183 0.02188 0.02225 Eigenvalues --- 0.02227 0.02236 0.02252 0.02254 0.02261 Eigenvalues --- 0.02307 0.02363 0.02471 0.02491 0.02523 Eigenvalues --- 0.02635 0.03561 0.03674 0.04748 0.05358 Eigenvalues --- 0.05567 0.06450 0.06495 0.07052 0.07488 Eigenvalues --- 0.07939 0.08219 0.09274 0.12135 0.12805 Eigenvalues --- 0.15485 0.15665 0.15894 0.15981 0.15988 Eigenvalues --- 0.16002 0.16010 0.16024 0.16053 0.16132 Eigenvalues --- 0.16147 0.16776 0.19840 0.21817 0.22051 Eigenvalues --- 0.22678 0.23018 0.23357 0.23633 0.23747 Eigenvalues --- 0.23968 0.24301 0.24848 0.24931 0.25019 Eigenvalues --- 0.25236 0.25775 0.25826 0.26059 0.26941 Eigenvalues --- 0.28196 0.29457 0.33099 0.33753 0.34857 Eigenvalues --- 0.34896 0.35412 0.35515 0.35805 0.35864 Eigenvalues --- 0.35877 0.35913 0.35954 0.36093 0.36245 Eigenvalues --- 0.36360 0.36469 0.37020 0.38705 0.40812 Eigenvalues --- 0.41202 0.41508 0.42272 0.42350 0.42979 Eigenvalues --- 0.43933 0.45199 0.45247 0.46245 0.46586 Eigenvalues --- 0.46985 0.47269 0.47440 0.48382 0.50011 Eigenvalues --- 0.50309 0.52141 0.52402 0.52645 0.53714 Eigenvalues --- 0.54377 0.54671 0.55628 0.56792 0.57276 Eigenvalues --- 0.60959 0.67374 1.28769 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-6.91685886D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02591175D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003486 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 -0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 -0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 -0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 -0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 -0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 -0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 -0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 -0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 -0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 -0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 -0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 -0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 -0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85222 -0.00000 0.00000 0.00000 0.00000 -2.85222 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09301 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90183 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00001 -0.00001 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07765 -0.00000 0.00000 -0.00006 -0.00006 -3.07771 D80 0.06462 -0.00000 0.00000 -0.00005 -0.00005 0.06456 D81 0.07535 -0.00000 0.00000 -0.00006 -0.00006 0.07530 D82 -3.06556 -0.00000 0.00000 -0.00006 -0.00006 -3.06561 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00001 -0.00001 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 -0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-7.168294D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233984 5.336064 7.763116 2 9 0 -0.209406 7.358263 1.454111 3 9 0 3.029546 10.099841 4.840811 4 8 0 2.783140 5.893664 5.091164 5 1 0 1.838054 5.707567 5.036014 6 7 0 4.851969 6.240119 1.504165 7 7 0 4.808759 8.241243 2.550048 8 7 0 4.710841 7.232912 3.444441 9 7 0 1.916312 7.709220 8.767770 10 7 0 -0.156719 9.187812 15.911221 11 6 0 4.895021 7.593337 1.406762 12 6 0 4.725926 6.052030 2.801493 13 6 0 4.463373 7.507987 4.834619 14 6 0 2.973948 7.286569 5.178664 15 6 0 2.074388 8.054476 4.161654 16 6 0 1.282075 7.344777 3.260267 17 6 0 0.549349 8.050797 2.323646 18 6 0 0.525390 9.443956 2.303937 19 6 0 1.347029 10.131581 3.171370 20 6 0 2.119876 9.440127 4.055792 21 6 0 2.621988 7.813804 6.505054 22 6 0 2.249862 7.098282 7.625131 23 6 0 1.780215 5.496556 9.376804 24 6 0 1.658580 6.838349 9.749277 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069371 6.441027 12.146905 27 6 0 0.701787 6.917129 13.391350 28 6 0 0.532257 8.290733 13.584709 29 6 0 0.734625 9.179574 12.524850 30 6 0 1.101649 8.693343 11.284923 31 6 0 0.152067 8.786249 14.868937 32 1 0 4.999113 8.114566 0.469849 33 1 0 4.645950 5.110887 3.316836 34 1 0 1.267085 6.266239 3.226292 35 1 0 -0.180107 9.936440 1.642550 36 1 0 2.637969 8.887359 6.627330 37 1 0 1.614070 4.623521 9.985539 38 1 0 1.201850 5.376795 12.016257 39 1 0 0.546967 6.233938 14.213242 40 1 0 0.602823 10.240442 12.678934 41 1 0 1.259931 9.370021 10.458576 42 1 0 4.745250 8.537402 5.020323 43 1 0 5.057019 6.840068 5.455602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061373 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443750 4.555198 0.964812 0.000000 6 N 6.844387 5.183654 5.417738 4.155315 4.673462 7 N 6.499662 5.211786 3.444936 4.008931 4.628674 8 N 5.327646 5.309045 3.604981 2.867283 3.621144 9 N 2.596559 7.624399 4.730261 4.191070 4.235416 10 N 9.324326 14.572511 11.555867 11.686224 11.591435 11 C 7.251182 5.110057 4.642764 4.574248 5.106138 12 C 5.598222 5.280074 4.839556 3.007007 3.667634 13 C 4.273584 5.769325 2.962027 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408633 1.950346 15 C 4.515060 3.609878 2.357350 2.456711 2.515619 16 C 5.021624 2.342412 3.625211 2.776889 2.478476 17 C 6.308376 1.345883 4.084860 4.159592 3.808993 18 C 7.042493 2.369018 3.624460 5.046845 4.811230 19 C 6.698344 3.614244 2.370423 4.869083 4.825961 20 C 5.531782 4.065520 1.370758 3.753574 3.869401 21 C 2.805791 5.808298 2.856881 2.389977 2.684933 22 C 1.767684 6.648088 4.167697 2.855955 2.967693 23 C 1.683940 8.378163 6.582271 4.419306 4.346301 24 C 2.555932 8.518771 6.050613 4.884167 4.850333 25 C 3.983919 9.739917 7.053200 6.339976 6.281830 26 C 4.668498 10.807980 8.402869 7.281489 7.189827 27 C 6.043543 11.980090 9.415935 8.618155 8.518556 28 C 6.746621 12.188969 9.271735 9.107838 9.025411 29 C 6.300378 11.259202 8.072051 8.381725 8.327969 30 C 4.995661 10.007306 6.871798 7.002019 6.964626 31 C 8.168895 13.495457 10.515166 10.530643 10.440652 32 H 8.279961 5.354385 5.189010 5.585651 6.052751 33 H 5.063368 5.665239 5.461221 2.689060 3.346025 34 H 4.731056 2.552091 4.517681 2.432074 1.978184 35 H 8.028239 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194332 3.367951 3.644617 37 H 2.414782 9.142709 7.646037 5.189883 5.071797 38 H 4.376776 10.838671 8.782634 7.122117 7.016977 39 H 6.727283 12.830886 10.437953 9.398328 9.282537 40 H 7.132944 11.617372 8.206395 9.012354 8.971454 41 H 4.948444 9.342725 5.934935 6.573761 6.569016 42 H 4.906928 6.217464 2.327462 3.293060 4.057093 43 H 3.944132 6.634432 3.887767 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970966 6.878181 6.031094 0.000000 10 N 15.535093 14.285409 13.525361 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799756 14.336608 13 C 3.584748 2.424092 1.438577 4.690169 12.118505 14 C 4.257225 3.344780 2.455037 3.765490 11.340352 15 C 4.250775 3.179455 2.853111 4.621742 12.013103 16 C 4.128959 3.707501 3.435531 5.555868 12.865207 17 C 4.739477 4.269673 4.386700 6.596363 13.653335 18 C 5.442746 4.455821 4.869031 6.835577 13.626778 19 C 5.496149 3.992868 4.448829 6.124673 12.862961 20 C 4.920892 3.306762 3.458128 5.023965 12.074675 21 C 5.697209 4.539465 3.750746 2.372510 9.903792 22 C 6.706238 5.797480 4.853114 1.337956 8.877898 23 C 8.483337 7.956757 6.840792 2.298984 7.750851 24 C 8.862138 7.982521 7.015906 1.337236 6.839945 25 C 10.280804 9.280531 8.375350 2.432201 5.372172 26 C 11.296739 10.455786 9.466798 3.707313 4.818527 27 C 12.609025 11.668519 10.729084 4.845614 3.498969 28 C 12.992477 11.834469 11.018375 5.045460 2.586909 29 C 12.126352 10.815531 10.102159 4.204043 3.501724 30 C 10.758551 9.499742 8.753987 2.822806 4.819816 31 C 14.394060 13.180927 12.398161 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314731 33 H 2.145550 3.227011 2.126848 6.626835 14.082099 34 H 3.977159 4.111131 3.583503 5.762957 13.094665 35 H 6.245296 5.346590 5.871733 7.753983 14.288316 36 H 6.177094 4.664121 4.143040 2.547604 9.700061 37 H 9.221230 8.864563 7.693171 3.331043 7.686492 38 H 11.161217 10.527296 9.446387 4.062429 5.616075 39 H 13.418410 12.578642 11.588912 5.805577 3.479034 40 H 12.606875 11.148140 10.544995 4.840407 3.483190 41 H 10.143002 8.741461 8.103956 2.459252 5.636616 42 H 4.201460 2.488776 2.046042 4.767823 11.960936 43 H 4.001979 3.235301 2.078205 4.646495 11.917002 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706991 3.553291 2.558529 1.394249 17 C 4.464842 4.654804 4.681796 3.822807 2.388312 18 C 4.829429 5.421921 5.065574 4.349001 2.789473 19 C 4.705823 5.310037 4.400141 3.843200 2.413313 20 C 4.257866 4.454656 3.135557 2.574508 1.390433 21 C 5.586400 4.609422 2.504910 1.470089 2.418535 22 C 6.775696 5.522049 3.585309 2.558310 3.597328 23 C 8.810226 7.226374 5.645939 4.717364 5.816123 24 C 8.980096 7.635353 5.698170 4.777196 5.733533 25 C 10.333737 9.060111 7.016696 6.142638 7.003920 26 C 11.459236 10.042830 8.131861 7.273152 8.208381 27 C 12.714984 11.361654 9.365697 8.529210 9.400260 28 C 12.954631 11.784583 9.624470 8.810890 9.551333 29 C 11.976516 10.966116 8.708468 7.909772 8.544230 30 C 10.638503 9.595859 7.369713 6.539948 7.217710 31 C 14.323017 13.191639 10.995855 10.203599 10.903060 32 H 1.077182 3.124939 4.439164 5.192284 4.710313 33 H 3.142129 1.075976 2.843078 3.315960 3.998921 34 H 4.270105 3.491406 3.787467 2.786792 2.173575 35 H 5.594877 6.364035 6.135845 5.428994 3.869163 36 H 5.832933 5.199586 2.906644 2.184959 2.662870 37 H 9.652971 7.958316 6.555199 5.661019 6.775026 38 H 11.450500 9.888728 8.170399 7.317120 8.344225 39 H 13.592626 12.154210 10.243046 9.413919 10.328689 40 H 12.348765 11.493765 9.159882 8.402479 8.915606 41 H 9.914929 9.036211 6.734842 5.929258 6.484229 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541750 4.672919 4.970161 4.255709 2.982604 22 C 4.477656 5.648431 6.065566 5.463698 4.270986 23 C 6.409063 7.601725 8.196463 7.757482 6.631764 24 C 6.519623 7.605290 7.969091 7.362833 6.276769 25 C 7.820441 8.817032 9.060646 8.394182 7.386405 26 C 8.935006 9.967859 10.305218 9.708631 8.692772 27 C 10.156695 11.126658 11.373069 10.732988 9.773902 28 C 10.394766 11.263632 11.339567 10.606140 9.728407 29 C 9.460374 10.265137 10.226473 9.421728 8.585556 30 C 8.139182 9.001244 9.030704 8.243694 7.338584 31 C 11.752275 12.573108 12.587739 11.835156 11.010174 32 H 4.711198 4.820896 5.014514 4.970341 4.786032 33 H 4.038456 5.139226 6.064690 6.009278 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893363 2.680818 37 H 7.262557 8.460760 9.133938 8.766010 7.656203 38 H 8.974784 10.075851 10.551235 10.042963 8.984568 39 H 11.033676 12.027614 12.334352 11.736893 10.766963 40 H 9.877123 10.584395 10.405814 9.537268 8.792073 41 H 7.477817 8.271782 8.187989 7.327410 6.460655 42 H 4.063710 5.011431 5.099785 4.184249 2.939017 43 H 4.395956 5.620864 6.103187 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719320 3.011774 2.500730 1.397178 27 C 7.205018 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253065 2.785265 29 C 6.454875 5.534887 4.956619 3.746843 2.414286 30 C 5.092364 4.154118 3.784285 2.471717 1.397916 31 C 8.775004 7.728046 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825942 9.944631 11.274392 33 H 4.644020 5.315297 6.714492 7.299645 8.749062 34 H 3.870529 4.583441 6.219688 6.559719 7.924871 35 H 6.000105 7.053451 9.130943 8.871188 9.900857 36 H 1.080614 2.084953 4.448921 3.860596 4.914488 37 H 4.827793 3.478534 1.077196 2.227838 2.931298 38 H 6.191055 4.831546 2.704729 2.735679 2.158688 39 H 8.137436 6.859312 5.045370 4.639825 3.394118 40 H 6.934148 6.174694 5.898709 4.612131 3.394926 41 H 4.461765 3.764196 4.055201 2.659209 2.141463 42 H 2.690030 3.883690 6.084169 5.897230 7.090288 43 H 2.824692 3.557198 5.283776 5.475859 6.797076 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422923 1.397959 0.000000 30 C 2.411842 2.784216 2.403189 1.381502 0.000000 31 C 3.708230 2.445212 1.428048 2.447207 3.708840 32 H 12.433714 13.669896 13.855807 12.831335 11.510475 33 H 9.619320 10.968809 11.509262 10.800010 9.427963 34 H 8.924516 10.201550 10.579950 9.758802 8.417823 35 H 11.140942 12.162578 12.076050 10.946874 9.806302 36 H 6.237848 7.306338 7.293497 6.203938 4.908268 37 H 2.876027 4.206240 5.250980 5.289532 4.302840 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288247 9.436576 9.547715 8.533195 7.248818 43 H 7.799622 9.052628 9.415958 8.609915 7.284268 31 32 33 34 35 31 C 0.000000 32 H 15.207851 0.000000 33 H 12.928817 4.153570 0.000000 34 H 11.964317 4.994229 3.572082 0.000000 35 H 13.280459 5.614158 7.027092 4.251232 0.000000 36 H 8.608949 6.639788 5.408614 4.507400 5.821525 37 H 6.581287 10.686171 7.341759 6.964649 10.052445 38 H 4.567735 12.459299 9.360153 8.835092 11.415515 39 H 2.664615 14.568432 11.695922 11.010572 13.124765 40 H 2.667203 13.149467 11.415258 10.275601 11.068297 41 H 4.584696 10.739288 8.978296 7.870162 8.950802 42 H 10.869887 4.577123 3.827890 4.524860 6.133988 43 H 10.791526 5.146400 2.780893 4.434264 7.180138 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589919 2.204805 0.000000 39 H 8.304155 4.648186 2.447511 0.000000 40 H 6.526451 6.310849 4.945001 4.290606 0.000000 41 H 4.100048 4.783141 4.286676 4.943769 2.473745 42 H 2.673121 7.055219 8.455070 10.365389 8.872112 43 H 3.378780 6.106333 7.748915 9.869357 9.142151 41 42 43 41 H 0.000000 42 H 6.512703 0.000000 43 H 6.771136 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356215 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709865275 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357743363 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= 0.000051 -0.000029 0.000016 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 187. Iteration 1 A*A^-1 deviation from orthogonality is 1.64D-15 for 3090 2938. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 927. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1692 219. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 A.U. after 5 cycles NFock= 5 Conv=0.91D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000567 -0.000000177 -0.000000374 2 9 -0.000001722 0.000001607 0.000000715 3 9 0.000000245 -0.000000006 0.000000074 4 8 -0.000001149 -0.000000011 -0.000000406 5 1 -0.000001209 0.000000385 -0.000000153 6 7 -0.000002163 -0.000000238 -0.000000962 7 7 -0.000001140 -0.000000324 -0.000000730 8 7 -0.000001164 -0.000000440 -0.000000780 9 7 0.000000598 -0.000000184 0.000000081 10 7 0.000003286 -0.000000407 0.000000942 11 6 -0.000001601 -0.000000182 -0.000000816 12 6 -0.000001775 -0.000000349 -0.000001048 13 6 -0.000000643 -0.000000529 -0.000000720 14 6 -0.000000610 -0.000000060 -0.000000242 15 6 -0.000000692 0.000000505 0.000000055 16 6 -0.000001229 0.000000803 0.000000207 17 6 -0.000001255 0.000001143 0.000000509 18 6 -0.000000728 0.000001231 0.000000756 19 6 -0.000000177 0.000000722 0.000000662 20 6 -0.000000250 0.000000448 0.000000227 21 6 -0.000000043 -0.000000145 -0.000000082 22 6 0.000000098 -0.000000050 -0.000000123 23 6 0.000000026 -0.000000179 -0.000000124 24 6 0.000000548 -0.000000223 0.000000039 25 6 0.000001187 -0.000000274 0.000000258 26 6 0.000001187 -0.000000322 0.000000170 27 6 0.000001750 -0.000000354 0.000000356 28 6 0.000002265 -0.000000327 0.000000595 29 6 0.000002242 -0.000000281 0.000000647 30 6 0.000001707 -0.000000212 0.000000496 31 6 0.000002851 -0.000000406 0.000000731 32 1 -0.000001769 -0.000000115 -0.000000787 33 1 -0.000001966 -0.000000376 -0.000001087 34 1 -0.000001576 0.000000823 0.000000097 35 1 -0.000000781 0.000001546 0.000001018 36 1 0.000000376 -0.000000132 0.000000027 37 1 -0.000000108 -0.000000234 -0.000000225 38 1 0.000000787 -0.000000366 -0.000000015 39 1 0.000001745 -0.000000429 0.000000305 40 1 0.000002676 -0.000000250 0.000000833 41 1 0.000001690 -0.000000171 0.000000509 42 1 -0.000000240 -0.000000650 -0.000000649 43 1 -0.000000707 -0.000000810 -0.000000988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003286 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000104 RMS 0.000000022 Search for a local minimum. Step number 77 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 77 DE= -4.09D-12 DEPred=-7.17D-12 R= 5.71D-01 Trust test= 5.71D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00105 0.00381 0.00545 0.00637 0.01110 Eigenvalues --- 0.01183 0.01366 0.01513 0.01610 0.01840 Eigenvalues --- 0.01854 0.01880 0.01935 0.02072 0.02119 Eigenvalues --- 0.02122 0.02157 0.02183 0.02188 0.02225 Eigenvalues --- 0.02227 0.02237 0.02251 0.02254 0.02261 Eigenvalues --- 0.02307 0.02363 0.02471 0.02491 0.02523 Eigenvalues --- 0.02636 0.03561 0.03672 0.04753 0.05360 Eigenvalues --- 0.05566 0.06447 0.06495 0.07050 0.07485 Eigenvalues --- 0.07942 0.08220 0.09272 0.12141 0.12805 Eigenvalues --- 0.15487 0.15660 0.15891 0.15981 0.15988 Eigenvalues --- 0.16002 0.16010 0.16024 0.16052 0.16132 Eigenvalues --- 0.16147 0.16767 0.19829 0.21797 0.22051 Eigenvalues --- 0.22672 0.23018 0.23349 0.23631 0.23746 Eigenvalues --- 0.23968 0.24304 0.24849 0.24932 0.25019 Eigenvalues --- 0.25234 0.25780 0.25828 0.26062 0.26952 Eigenvalues --- 0.28203 0.29447 0.33101 0.33765 0.34853 Eigenvalues --- 0.34897 0.35409 0.35515 0.35805 0.35864 Eigenvalues --- 0.35877 0.35912 0.35953 0.36094 0.36245 Eigenvalues --- 0.36360 0.36470 0.37015 0.38692 0.40815 Eigenvalues --- 0.41197 0.41469 0.42280 0.42351 0.42978 Eigenvalues --- 0.43931 0.45200 0.45238 0.46245 0.46583 Eigenvalues --- 0.46984 0.47269 0.47442 0.48388 0.50016 Eigenvalues --- 0.50313 0.52136 0.52413 0.52644 0.53709 Eigenvalues --- 0.54374 0.54671 0.55618 0.56799 0.57280 Eigenvalues --- 0.60950 0.67346 1.28767 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.01802248D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.05355604D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003806 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 -0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 -0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91886 -0.00000 0.00000 0.00000 0.00000 2.91886 R19 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 -0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 -0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 -0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 -0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 -0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 -0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13431 D5 -2.85222 0.00000 0.00000 -0.00000 -0.00000 -2.85222 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 0.00000 0.00000 3.02519 D19 -0.11895 0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09301 D46 -3.03093 0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90183 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00001 0.00001 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07771 0.00000 0.00000 0.00006 0.00006 -3.07765 D80 0.06456 0.00000 0.00000 0.00006 0.00006 0.06462 D81 0.07530 0.00000 0.00000 0.00006 0.00006 0.07536 D82 -3.06561 0.00000 0.00000 0.00006 0.00006 -3.06555 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00001 0.00001 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 -0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 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=-9.188265D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233963 5.336064 7.763112 2 9 0 -0.209399 7.358292 1.454099 3 9 0 3.029562 10.099840 4.840815 4 8 0 2.783122 5.893664 5.091162 5 1 0 1.838035 5.707575 5.036009 6 7 0 4.851963 6.240104 1.504169 7 7 0 4.808769 8.241228 2.550053 8 7 0 4.710838 7.232897 3.444445 9 7 0 1.916307 7.709221 8.767770 10 7 0 -0.156709 9.187806 15.911228 11 6 0 4.895030 7.593322 1.406767 12 6 0 4.725914 6.052015 2.801496 13 6 0 4.463368 7.507973 4.834623 14 6 0 2.973941 7.286568 5.178663 15 6 0 2.074391 8.054483 4.161651 16 6 0 1.282075 7.344792 3.260260 17 6 0 0.549358 8.050819 2.323637 18 6 0 0.525412 9.443978 2.303929 19 6 0 1.347052 10.131595 3.171367 20 6 0 2.119890 9.440134 4.055791 21 6 0 2.621982 7.813803 6.505053 22 6 0 2.249852 7.098283 7.625129 23 6 0 1.780199 5.496557 9.376802 24 6 0 1.658573 6.838350 9.749277 25 6 0 1.271825 7.320941 11.080665 26 6 0 1.069437 6.441032 12.146922 27 6 0 0.701856 6.917132 13.391369 28 6 0 0.532261 8.290730 13.584712 29 6 0 0.734561 9.179567 12.524837 30 6 0 1.101583 8.693338 11.284909 31 6 0 0.152074 8.786244 14.868942 32 1 0 4.999130 8.114550 0.469855 33 1 0 4.645928 5.110872 3.316838 34 1 0 1.267077 6.266255 3.226284 35 1 0 -0.180078 9.936468 1.642539 36 1 0 2.637970 8.887358 6.627331 37 1 0 1.614045 4.623523 9.985536 38 1 0 1.201971 5.376805 12.016286 39 1 0 0.547089 6.233945 14.213274 40 1 0 0.602709 10.240431 12.678910 41 1 0 1.259813 9.370012 10.458549 42 1 0 4.745254 8.537387 5.020328 43 1 0 5.057008 6.840050 5.455607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061379 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932398 4.220820 0.000000 5 H 2.780625 4.443751 4.555198 0.964812 0.000000 6 N 6.844383 5.183651 5.417741 4.155315 4.673462 7 N 6.499661 5.211785 3.444940 4.008932 4.628675 8 N 5.327643 5.309042 3.604983 2.867283 3.621144 9 N 2.596559 7.624406 4.730261 4.191070 4.235417 10 N 9.324324 14.572525 11.555871 11.686223 11.591437 11 C 7.251180 5.110055 4.642768 4.574249 5.106139 12 C 5.598218 5.280071 4.839558 3.007006 3.667633 13 C 4.273580 5.769324 2.962028 2.344149 3.189728 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515063 3.609878 2.357350 2.456711 2.515620 16 C 5.021629 2.342412 3.625211 2.776890 2.478478 17 C 6.308382 1.345883 4.084861 4.159593 3.808994 18 C 7.042498 2.369018 3.624460 5.046846 4.811231 19 C 6.698348 3.614244 2.370423 4.869083 4.825962 20 C 5.531784 4.065521 1.370758 3.753575 3.869401 21 C 2.805792 5.808300 2.856882 2.389977 2.684933 22 C 1.767684 6.648093 4.167697 2.855954 2.967694 23 C 1.683940 8.378173 6.582271 4.419305 4.346304 24 C 2.555932 8.518781 6.050613 4.884166 4.850335 25 C 3.983919 9.739928 7.053201 6.339976 6.281832 26 C 4.668497 10.808018 8.402866 7.281489 7.189839 27 C 6.043542 11.980126 9.415934 8.618155 8.518566 28 C 6.746619 12.188982 9.271738 9.107837 9.025412 29 C 6.300377 11.259190 8.072058 8.381724 8.327961 30 C 4.995661 10.007290 6.871804 7.002017 6.964617 31 C 8.168894 13.495471 10.515169 10.530642 10.440653 32 H 8.279960 5.354385 5.189014 5.585652 6.052752 33 H 5.063362 5.665235 5.461222 2.689058 3.346022 34 H 4.731060 2.552091 4.517681 2.432074 1.978185 35 H 8.028246 2.585220 4.534032 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142720 7.646037 5.189884 5.071800 38 H 4.376775 10.838730 8.782627 7.122116 7.016998 39 H 6.727282 12.830939 10.437950 9.398328 9.282554 40 H 7.132943 11.617342 8.206406 9.012353 8.971441 41 H 4.948443 9.342683 5.934946 6.573759 6.568997 42 H 4.906926 6.217462 2.327463 3.293061 4.057093 43 H 3.944127 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441562 12 C 1.316937 2.205162 1.344653 6.799754 14.336606 13 C 3.584748 2.424092 1.438577 4.690167 12.118503 14 C 4.257225 3.344782 2.455037 3.765490 11.340353 15 C 4.250775 3.179457 2.853111 4.621745 12.013109 16 C 4.128958 3.707501 3.435529 5.555873 12.865216 17 C 4.739475 4.269672 4.386698 6.596370 13.653348 18 C 5.442745 4.455820 4.869030 6.835584 13.626793 19 C 5.496149 3.992869 4.448829 6.124678 12.862974 20 C 4.920893 3.306765 3.458129 5.023968 12.074682 21 C 5.697209 4.539466 3.750746 2.372510 9.903794 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483333 7.956755 6.840788 2.298984 7.750849 24 C 8.862135 7.982520 7.015903 1.337236 6.839944 25 C 10.280801 9.280531 8.375347 2.432201 5.372172 26 C 11.296728 10.455774 9.466782 3.707312 4.818527 27 C 12.609016 11.668509 10.729070 4.845613 3.498969 28 C 12.992475 11.834470 11.018373 5.045460 2.586909 29 C 12.126358 10.815543 10.102170 4.204045 3.501724 30 C 10.758558 9.499755 8.753998 2.822809 4.819816 31 C 14.394059 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861348 16.314734 33 H 2.145550 3.227011 2.126848 6.626832 14.082093 34 H 3.977157 4.111130 3.583501 5.762961 13.094672 35 H 6.245294 5.346590 5.871731 7.753991 14.288335 36 H 6.177095 4.664124 4.143041 2.547604 9.700064 37 H 9.221227 8.864561 7.693167 3.331043 7.686487 38 H 11.161198 10.527273 9.446359 4.062425 5.616076 39 H 13.418395 12.578625 11.588891 5.805576 3.479034 40 H 12.606887 11.148161 10.545015 4.840411 3.483190 41 H 10.143016 8.741484 8.103980 2.459257 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960936 43 H 4.001980 3.235300 2.078205 4.646491 11.916996 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244041 3.200696 1.544597 0.000000 15 C 3.969642 3.590331 2.541413 1.559871 0.000000 16 C 4.068249 3.706989 3.553291 2.558529 1.394249 17 C 4.464842 4.654802 4.681795 3.822807 2.388312 18 C 4.829430 5.421919 5.065573 4.349001 2.789473 19 C 4.705825 5.310036 4.400141 3.843200 2.413313 20 C 4.257869 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522047 3.585307 2.558310 3.597331 23 C 8.810224 7.226370 5.645935 4.717364 5.816127 24 C 8.980095 7.635349 5.698166 4.777195 5.733537 25 C 10.333737 9.060108 7.016693 6.142638 7.003924 26 C 11.459226 10.042816 8.131842 7.273149 8.208393 27 C 12.714976 11.361641 9.365680 8.529208 9.400272 28 C 12.954631 11.784580 9.624467 8.810891 9.551338 29 C 11.976525 10.966122 8.708480 7.909775 8.544228 30 C 10.638513 9.595866 7.369727 6.539951 7.217707 31 C 14.323018 13.191636 10.995853 10.203600 10.903066 32 H 1.077182 3.124939 4.439164 5.192285 4.710315 33 H 3.142129 1.075976 2.843078 3.315959 3.998919 34 H 4.270104 3.491403 3.787466 2.786791 2.173575 35 H 5.594877 6.364033 6.135844 5.428995 3.869163 36 H 5.832936 5.199586 2.906645 2.184959 2.662871 37 H 9.652970 7.958313 6.555196 5.661019 6.775030 38 H 11.450481 9.888703 8.170366 7.317114 8.344242 39 H 13.592612 12.154190 10.243021 9.413916 10.328704 40 H 12.348782 11.493779 9.159904 8.402484 8.915599 41 H 9.914947 9.036228 6.734871 5.929263 6.484217 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672921 4.970163 4.255710 2.982605 22 C 4.477660 5.648436 6.065571 5.463701 4.270988 23 C 6.409070 7.601734 8.196472 7.757488 6.631768 24 C 6.519629 7.605299 7.969100 7.362840 6.276773 25 C 7.820448 8.817042 9.060657 8.394191 7.386410 26 C 8.935029 9.967890 10.305249 9.708652 8.692783 27 C 10.156717 11.126688 11.373100 10.733010 9.773913 28 C 10.394774 11.263644 11.339581 10.606151 9.728414 29 C 9.460367 10.265129 10.226466 9.421726 8.585556 30 C 8.139173 9.001232 9.030694 8.243689 7.338583 31 C 11.752283 12.573121 12.587753 11.835168 11.010182 32 H 4.711198 4.820896 5.014515 4.970343 4.786035 33 H 4.038453 5.139223 6.064688 6.009276 5.066500 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262564 8.460769 9.133947 8.766016 7.656206 38 H 8.974819 10.075897 10.551280 10.042991 8.984581 39 H 11.033707 12.027656 12.334394 11.736922 10.766978 40 H 9.877106 10.584372 10.405793 9.537257 8.792070 41 H 7.477792 8.271748 8.187957 7.327390 6.460647 42 H 4.063708 5.011430 5.099784 4.184248 2.939016 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547542 1.468014 0.000000 26 C 6.010456 4.719319 3.011774 2.500729 1.397178 27 C 7.205015 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203005 4.253064 2.785264 29 C 6.454879 5.534888 4.956616 3.746843 2.414286 30 C 5.092368 4.154119 3.784283 2.471717 1.397916 31 C 8.775005 7.728047 6.605788 5.681092 4.213312 32 H 6.493450 7.732353 9.825941 9.944631 11.274392 33 H 4.644018 5.315294 6.714485 7.299639 8.749056 34 H 3.870530 4.583443 6.219694 6.559725 7.924878 35 H 6.000108 7.053456 9.130954 8.871199 9.900870 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931295 38 H 6.191049 4.831542 2.704730 2.735677 2.158687 39 H 8.137432 6.859310 5.045370 4.639825 3.394118 40 H 6.934154 6.174696 5.898706 4.612131 3.394926 41 H 4.461773 3.764199 4.055198 2.659209 2.141463 42 H 2.690030 3.883689 6.084165 5.897227 7.090285 43 H 2.824691 3.557195 5.283769 5.475852 6.797069 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447206 3.708840 32 H 12.433706 13.669890 13.855809 12.831345 11.510485 33 H 9.619303 10.968794 11.509257 10.800014 9.427968 34 H 8.924538 10.201571 10.579957 9.758793 8.417812 35 H 11.140979 12.162615 12.076066 10.946866 9.806290 36 H 6.237844 7.306335 7.293499 6.203945 4.908275 37 H 2.876026 4.206237 5.250975 5.289526 4.302834 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288225 9.436558 9.547713 8.533212 7.248837 43 H 7.799591 9.052602 9.415952 8.609930 7.284285 31 32 33 34 35 31 C 0.000000 32 H 15.207854 0.000000 33 H 12.928812 4.153570 0.000000 34 H 11.964324 4.994229 3.572078 0.000000 35 H 13.280477 5.614159 7.027090 4.251232 0.000000 36 H 8.608952 6.639791 5.408614 4.507400 5.821527 37 H 6.581282 10.686171 7.341753 6.964656 10.052455 38 H 4.567735 12.459283 9.360126 8.835128 11.415569 39 H 2.664615 14.568422 11.695900 11.010602 13.124817 40 H 2.667203 13.149483 11.415269 10.275582 11.068271 41 H 4.584696 10.739305 8.978311 7.870134 8.950765 42 H 10.869886 4.577122 3.827890 4.524859 6.133985 43 H 10.791520 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523247 0.000000 38 H 6.589910 2.204810 0.000000 39 H 8.304150 4.648185 2.447511 0.000000 40 H 6.526461 6.310842 4.945002 4.290606 0.000000 41 H 4.100061 4.783135 4.286676 4.943769 2.473746 42 H 2.673122 7.055217 8.455032 10.365360 8.872142 43 H 3.378780 6.106327 7.748864 9.869318 9.142180 41 42 43 41 H 0.000000 42 H 6.512742 0.000000 43 H 6.771175 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356218 0.0584773 0.0557155 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708005424 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7355883519 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= -0.000056 0.000032 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 919. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2691 2464. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 919. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2480 1691. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000509 -0.000000121 -0.000000312 2 9 -0.000001753 0.000001561 0.000000673 3 9 0.000000278 -0.000000016 0.000000106 4 8 -0.000001147 0.000000093 -0.000000442 5 1 -0.000001252 0.000000353 -0.000000154 6 7 -0.000002097 -0.000000187 -0.000001015 7 7 -0.000001082 -0.000000328 -0.000000691 8 7 -0.000001167 -0.000000383 -0.000000841 9 7 0.000000601 -0.000000156 0.000000120 10 7 0.000003290 -0.000000424 0.000000905 11 6 -0.000001692 -0.000000255 -0.000000817 12 6 -0.000001795 -0.000000337 -0.000000981 13 6 -0.000000647 -0.000000511 -0.000000726 14 6 -0.000000658 -0.000000066 -0.000000338 15 6 -0.000000666 0.000000340 0.000000092 16 6 -0.000001151 0.000000800 0.000000278 17 6 -0.000001197 0.000001249 0.000000589 18 6 -0.000000767 0.000001187 0.000000743 19 6 -0.000000297 0.000000867 0.000000528 20 6 -0.000000204 0.000000335 0.000000295 21 6 -0.000000045 -0.000000058 -0.000000090 22 6 0.000000007 -0.000000193 -0.000000082 23 6 0.000000006 -0.000000226 -0.000000185 24 6 0.000000655 -0.000000195 0.000000022 25 6 0.000001150 -0.000000254 0.000000216 26 6 0.000001180 -0.000000340 0.000000195 27 6 0.000001709 -0.000000399 0.000000337 28 6 0.000002263 -0.000000338 0.000000609 29 6 0.000002286 -0.000000262 0.000000649 30 6 0.000001718 -0.000000217 0.000000461 31 6 0.000002843 -0.000000366 0.000000797 32 1 -0.000001770 -0.000000116 -0.000000783 33 1 -0.000001953 -0.000000385 -0.000001102 34 1 -0.000001580 0.000000819 0.000000085 35 1 -0.000000753 0.000001543 0.000001046 36 1 0.000000364 -0.000000132 0.000000033 37 1 -0.000000112 -0.000000217 -0.000000253 38 1 0.000000755 -0.000000353 -0.000000007 39 1 0.000001732 -0.000000432 0.000000302 40 1 0.000002689 -0.000000231 0.000000839 41 1 0.000001718 -0.000000168 0.000000526 42 1 -0.000000244 -0.000000655 -0.000000657 43 1 -0.000000706 -0.000000827 -0.000000972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003290 RMS 0.000000947 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 0.000000022 Search for a local minimum. Step number 78 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 78 DE= 2.73D-12 DEPred=-9.19D-12 R=-2.97D-01 Trust test=-2.97D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00102 0.00370 0.00545 0.00637 0.01115 Eigenvalues --- 0.01186 0.01371 0.01512 0.01610 0.01840 Eigenvalues --- 0.01845 0.01879 0.01948 0.02071 0.02119 Eigenvalues --- 0.02122 0.02154 0.02183 0.02188 0.02225 Eigenvalues --- 0.02227 0.02236 0.02252 0.02254 0.02261 Eigenvalues --- 0.02307 0.02363 0.02471 0.02491 0.02523 Eigenvalues --- 0.02636 0.03562 0.03674 0.04747 0.05359 Eigenvalues --- 0.05567 0.06450 0.06497 0.07053 0.07488 Eigenvalues --- 0.07939 0.08219 0.09275 0.12134 0.12805 Eigenvalues --- 0.15472 0.15664 0.15894 0.15981 0.15988 Eigenvalues --- 0.16002 0.16010 0.16024 0.16053 0.16132 Eigenvalues --- 0.16147 0.16769 0.19839 0.21819 0.22051 Eigenvalues --- 0.22677 0.23018 0.23358 0.23631 0.23742 Eigenvalues --- 0.23968 0.24301 0.24847 0.24932 0.25020 Eigenvalues --- 0.25235 0.25774 0.25827 0.26063 0.26949 Eigenvalues --- 0.28204 0.29467 0.33100 0.33754 0.34858 Eigenvalues --- 0.34896 0.35412 0.35515 0.35805 0.35864 Eigenvalues --- 0.35877 0.35913 0.35954 0.36094 0.36246 Eigenvalues --- 0.36361 0.36470 0.37024 0.38702 0.40812 Eigenvalues --- 0.41207 0.41517 0.42278 0.42348 0.42979 Eigenvalues --- 0.43937 0.45201 0.45248 0.46246 0.46588 Eigenvalues --- 0.46987 0.47269 0.47442 0.48388 0.50011 Eigenvalues --- 0.50310 0.52137 0.52402 0.52645 0.53714 Eigenvalues --- 0.54372 0.54672 0.55630 0.56811 0.57284 Eigenvalues --- 0.60967 0.67378 1.28768 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-1.02142561D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02477358D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004256 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 -0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 -0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 -0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 -0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 -0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 -0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 -0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 -0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 -0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 -0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 -0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 -0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 -0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00001 0.00001 3.13432 D5 -2.85222 -0.00000 0.00000 0.00000 0.00000 -2.85222 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02519 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09301 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90183 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08242 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 0.00000 0.00000 0.00000 0.00000 3.13529 D77 -3.12907 0.00000 0.00000 -0.00001 -0.00001 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07765 -0.00000 0.00000 -0.00007 -0.00007 -3.07771 D80 0.06462 -0.00000 0.00000 -0.00007 -0.00007 0.06456 D81 0.07536 -0.00000 0.00000 -0.00007 -0.00007 0.07529 D82 -3.06555 -0.00000 0.00000 -0.00007 -0.00007 -3.06562 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00001 -0.00001 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00001 -0.00001 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 -0.00000 0.00000 0.00001 0.00001 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 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 0.000043 0.000004 NO Predicted change in Energy=-1.063830D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233986 5.336063 7.763116 2 9 0 -0.209408 7.358259 1.454114 3 9 0 3.029545 10.099841 4.840811 4 8 0 2.783143 5.893664 5.091165 5 1 0 1.838057 5.707566 5.036014 6 7 0 4.851969 6.240121 1.504164 7 7 0 4.808758 8.241245 2.550047 8 7 0 4.710841 7.232913 3.444440 9 7 0 1.916313 7.709220 8.767770 10 7 0 -0.156721 9.187813 15.911220 11 6 0 4.895020 7.593339 1.406761 12 6 0 4.725927 6.052032 2.801492 13 6 0 4.463373 7.507988 4.834619 14 6 0 2.973949 7.286569 5.178664 15 6 0 2.074388 8.054475 4.161654 16 6 0 1.282074 7.344775 3.260268 17 6 0 0.549347 8.050794 2.323647 18 6 0 0.525387 9.443953 2.303939 19 6 0 1.347026 10.131579 3.171371 20 6 0 2.119875 9.440126 4.055792 21 6 0 2.621989 7.813804 6.505054 22 6 0 2.249863 7.098282 7.625131 23 6 0 1.780217 5.496556 9.376805 24 6 0 1.658581 6.838348 9.749277 25 6 0 1.271827 7.320941 11.080664 26 6 0 1.069364 6.441027 12.146903 27 6 0 0.701779 6.917129 13.391348 28 6 0 0.532257 8.290734 13.584708 29 6 0 0.734632 9.179575 12.524852 30 6 0 1.101657 8.693344 11.284925 31 6 0 0.152066 8.786250 14.868936 32 1 0 4.999111 8.114568 0.469848 33 1 0 4.645953 5.110888 3.316835 34 1 0 1.267086 6.266237 3.226293 35 1 0 -0.180111 9.936436 1.642552 36 1 0 2.637969 8.887359 6.627330 37 1 0 1.614073 4.623520 9.985539 38 1 0 1.201836 5.376794 12.016254 39 1 0 0.546952 6.233937 14.213238 40 1 0 0.602837 10.240444 12.678937 41 1 0 1.259945 9.370022 10.458579 42 1 0 4.745250 8.537404 5.020323 43 1 0 5.057020 6.840070 5.455601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061371 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784209 4.932397 4.220820 0.000000 5 H 2.780622 4.443750 4.555198 0.964812 0.000000 6 N 6.844387 5.183655 5.417737 4.155315 4.673462 7 N 6.499663 5.211787 3.444935 4.008931 4.628674 8 N 5.327647 5.309045 3.604980 2.867283 3.621144 9 N 2.596559 7.624398 4.730261 4.191070 4.235416 10 N 9.324326 14.572508 11.555867 11.686224 11.591435 11 C 7.251182 5.110058 4.642763 4.574249 5.106138 12 C 5.598223 5.280075 4.839555 3.007007 3.667634 13 C 4.273584 5.769326 2.962027 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408633 1.950346 15 C 4.515060 3.609878 2.357350 2.456711 2.515619 16 C 5.021623 2.342412 3.625211 2.776889 2.478476 17 C 6.308375 1.345883 4.084860 4.159592 3.808993 18 C 7.042492 2.369018 3.624460 5.046845 4.811229 19 C 6.698343 3.614244 2.370423 4.869083 4.825961 20 C 5.531782 4.065520 1.370758 3.753574 3.869401 21 C 2.805791 5.808298 2.856882 2.389977 2.684933 22 C 1.767684 6.648087 4.167697 2.855955 2.967693 23 C 1.683940 8.378161 6.582271 4.419306 4.346301 24 C 2.555932 8.518769 6.050613 4.884167 4.850333 25 C 3.983919 9.739914 7.053200 6.339977 6.281830 26 C 4.668498 10.807975 8.402870 7.281489 7.189826 27 C 6.043543 11.980084 9.415935 8.618155 8.518555 28 C 6.746621 12.188966 9.271735 9.107838 9.025411 29 C 6.300378 11.259203 8.072050 8.381725 8.327970 30 C 4.995662 10.007307 6.871797 7.002019 6.964628 31 C 8.168895 13.495454 10.515165 10.530643 10.440652 32 H 8.279962 5.354386 5.189009 5.585651 6.052751 33 H 5.063369 5.665239 5.461220 2.689060 3.346025 34 H 4.731055 2.552091 4.517681 2.432074 1.978184 35 H 8.028238 2.585220 4.534032 6.084227 5.785493 36 H 3.750322 6.099825 2.194333 3.367951 3.644617 37 H 2.414782 9.142707 7.646037 5.189883 5.071796 38 H 4.376776 10.838663 8.782635 7.122117 7.016975 39 H 6.727283 12.830879 10.437954 9.398328 9.282535 40 H 7.132944 11.617375 8.206394 9.012354 8.971456 41 H 4.948444 9.342729 5.934934 6.573761 6.569019 42 H 4.906928 6.217464 2.327462 3.293060 4.057093 43 H 3.944133 6.634432 3.887767 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970966 6.878181 6.031095 0.000000 10 N 15.535093 14.285409 13.525362 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799756 14.336609 13 C 3.584748 2.424092 1.438577 4.690170 12.118506 14 C 4.257225 3.344780 2.455037 3.765490 11.340352 15 C 4.250775 3.179455 2.853111 4.621742 12.013102 16 C 4.128960 3.707501 3.435531 5.555867 12.865205 17 C 4.739478 4.269673 4.386700 6.596362 13.653332 18 C 5.442747 4.455821 4.869031 6.835576 13.626775 19 C 5.496149 3.992868 4.448830 6.124672 12.862959 20 C 4.920892 3.306762 3.458128 5.023964 12.074673 21 C 5.697209 4.539465 3.750746 2.372510 9.903792 22 C 6.706238 5.797480 4.853114 1.337956 8.877898 23 C 8.483338 7.956758 6.840793 2.298984 7.750851 24 C 8.862138 7.982521 7.015907 1.337236 6.839945 25 C 10.280804 9.280531 8.375350 2.432201 5.372172 26 C 11.296741 10.455788 9.466800 3.707314 4.818527 27 C 12.609027 11.668520 10.729086 4.845614 3.498969 28 C 12.992477 11.834469 11.018375 5.045459 2.586909 29 C 12.126351 10.815530 10.102158 4.204042 3.501724 30 C 10.758551 9.499741 8.753986 2.822805 4.819816 31 C 14.394061 13.180927 12.398161 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861346 16.314730 33 H 2.145550 3.227011 2.126848 6.626836 14.082100 34 H 3.977160 4.111131 3.583504 5.762956 13.094663 35 H 6.245297 5.346591 5.871733 7.753981 14.288313 36 H 6.177094 4.664121 4.143040 2.547604 9.700061 37 H 9.221230 8.864563 7.693171 3.331043 7.686493 38 H 11.161220 10.527299 9.446390 4.062429 5.616075 39 H 13.418412 12.578644 11.588915 5.805577 3.479034 40 H 12.606873 11.148138 10.544993 4.840407 3.483190 41 H 10.143000 8.741458 8.103954 2.459251 5.636616 42 H 4.201460 2.488776 2.046042 4.767823 11.960937 43 H 4.001979 3.235301 2.078205 4.646496 11.917003 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969640 3.590331 2.541413 1.559871 0.000000 16 C 4.068249 3.706991 3.553292 2.558529 1.394249 17 C 4.464843 4.654805 4.681797 3.822807 2.388312 18 C 4.829430 5.421921 5.065574 4.349001 2.789473 19 C 4.705824 5.310037 4.400142 3.843200 2.413313 20 C 4.257866 4.454656 3.135557 2.574508 1.390433 21 C 5.586400 4.609422 2.504910 1.470089 2.418535 22 C 6.775696 5.522049 3.585309 2.558310 3.597328 23 C 8.810227 7.226375 5.645940 4.717364 5.816122 24 C 8.980096 7.635354 5.698170 4.777196 5.733532 25 C 10.333737 9.060112 7.016697 6.142638 7.003919 26 C 11.459237 10.042832 8.131864 7.273152 8.208379 27 C 12.714985 11.361655 9.365699 8.529210 9.400259 28 C 12.954631 11.784584 9.624471 8.810890 9.551332 29 C 11.976515 10.966115 8.708467 7.909771 8.544230 30 C 10.638502 9.595858 7.369712 6.539947 7.217710 31 C 14.323017 13.191640 10.995856 10.203599 10.903059 32 H 1.077182 3.124939 4.439164 5.192284 4.710313 33 H 3.142129 1.075976 2.843078 3.315960 3.998921 34 H 4.270105 3.491407 3.787467 2.786792 2.173575 35 H 5.594878 6.364036 6.135846 5.428994 3.869163 36 H 5.832933 5.199585 2.906644 2.184959 2.662870 37 H 9.652972 7.958317 6.555200 5.661019 6.775026 38 H 11.450503 9.888731 8.170404 7.317121 8.344223 39 H 13.592628 12.154212 10.243049 9.413919 10.328686 40 H 12.348763 11.493763 9.159879 8.402479 8.915606 41 H 9.914927 9.036209 6.734839 5.929257 6.484230 42 H 3.737849 3.331765 1.083346 2.174205 2.846759 43 H 4.121501 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541750 4.672919 4.970160 4.255708 2.982604 22 C 4.477656 5.648430 6.065565 5.463697 4.270985 23 C 6.409062 7.601724 8.196461 7.757480 6.631764 24 C 6.519622 7.605288 7.969089 7.362832 6.276768 25 C 7.820439 8.817030 9.060644 8.394181 7.386404 26 C 8.935003 9.967854 10.305214 9.708628 8.692770 27 C 10.156692 11.126654 11.373065 10.732985 9.773900 28 C 10.394764 11.263630 11.339565 10.606138 9.728406 29 C 9.460374 10.265137 10.226473 9.421727 8.585555 30 C 8.139183 9.001245 9.030704 8.243694 7.338584 31 C 11.752273 12.573106 12.587736 11.835154 11.010173 32 H 4.711198 4.820896 5.014515 4.970341 4.786032 33 H 4.038457 5.139227 6.064691 6.009278 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844018 3.893363 2.680818 37 H 7.262556 8.460758 9.133936 8.766009 7.656202 38 H 8.974780 10.075844 10.551229 10.042959 8.984566 39 H 11.033672 12.027608 12.334346 11.736889 10.766961 40 H 9.877124 10.584397 10.405815 9.537268 8.792073 41 H 7.477820 8.271785 8.187991 7.327411 6.460656 42 H 4.063710 5.011432 5.099786 4.184250 2.939017 43 H 4.395956 5.620864 6.103187 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010460 4.719321 3.011774 2.500730 1.397178 27 C 7.205018 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253065 2.785265 29 C 6.454875 5.534886 4.956619 3.746843 2.414286 30 C 5.092363 4.154117 3.784286 2.471717 1.397916 31 C 8.775004 7.728046 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825942 9.944631 11.274392 33 H 4.644020 5.315298 6.714493 7.299646 8.749063 34 H 3.870529 4.583440 6.219687 6.559718 7.924870 35 H 6.000105 7.053449 9.130941 8.871186 9.900854 36 H 1.080614 2.084953 4.448921 3.860596 4.914488 37 H 4.827792 3.478534 1.077196 2.227838 2.931298 38 H 6.191056 4.831547 2.704729 2.735679 2.158688 39 H 8.137436 6.859312 5.045371 4.639825 3.394118 40 H 6.934147 6.174693 5.898710 4.612131 3.394926 41 H 4.461764 3.764196 4.055201 2.659209 2.141463 42 H 2.690030 3.883691 6.084169 5.897231 7.090288 43 H 2.824693 3.557199 5.283778 5.475860 6.797077 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422923 1.397959 0.000000 30 C 2.411842 2.784216 2.403189 1.381502 0.000000 31 C 3.708230 2.445212 1.428048 2.447207 3.708840 32 H 12.433715 13.669897 13.855807 12.831334 11.510474 33 H 9.619322 10.968811 11.509263 10.800010 9.427962 34 H 8.924512 10.201547 10.579949 9.758803 8.417823 35 H 11.140936 12.162572 12.076047 10.946873 9.806302 36 H 6.237848 7.306338 7.293497 6.203937 4.908267 37 H 2.876027 4.206240 5.250981 5.289533 4.302840 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288250 9.436579 9.547715 8.533194 7.248816 43 H 7.799625 9.052632 9.415959 8.609914 7.284266 31 32 33 34 35 31 C 0.000000 32 H 15.207851 0.000000 33 H 12.928818 4.153570 0.000000 34 H 11.964316 4.994229 3.572083 0.000000 35 H 13.280456 5.614159 7.027093 4.251232 0.000000 36 H 8.608949 6.639788 5.408614 4.507400 5.821525 37 H 6.581288 10.686172 7.341760 6.964648 10.052442 38 H 4.567735 12.459301 9.360157 8.835088 11.415507 39 H 2.664615 14.568434 11.695924 11.010568 13.124758 40 H 2.667203 13.149465 11.415257 10.275603 11.068298 41 H 4.584696 10.739286 8.978295 7.870164 8.950805 42 H 10.869887 4.577123 3.827890 4.524861 6.133988 43 H 10.791527 5.146400 2.780893 4.434264 7.180138 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589920 2.204805 0.000000 39 H 8.304156 4.648186 2.447510 0.000000 40 H 6.526450 6.310849 4.945001 4.290606 0.000000 41 H 4.100047 4.783142 4.286676 4.943769 2.473745 42 H 2.673121 7.055220 8.455075 10.365392 8.872108 43 H 3.378780 6.106334 7.748921 9.869362 9.142148 41 42 43 41 H 0.000000 42 H 6.512698 0.000000 43 H 6.771132 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356214 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7710099673 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357977765 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= 0.000063 -0.000036 0.000020 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 214. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3336 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 214. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2480 1691. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 A.U. after 6 cycles NFock= 6 Conv=0.14D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000583 -0.000000186 -0.000000358 2 9 -0.000001720 0.000001610 0.000000721 3 9 0.000000289 0.000000040 0.000000116 4 8 -0.000001145 -0.000000006 -0.000000401 5 1 -0.000001214 0.000000380 -0.000000152 6 7 -0.000002176 -0.000000236 -0.000000954 7 7 -0.000001157 -0.000000325 -0.000000731 8 7 -0.000001158 -0.000000432 -0.000000764 9 7 0.000000593 -0.000000203 0.000000086 10 7 0.000003290 -0.000000415 0.000000918 11 6 -0.000001581 -0.000000191 -0.000000809 12 6 -0.000001771 -0.000000352 -0.000001074 13 6 -0.000000646 -0.000000531 -0.000000730 14 6 -0.000000604 -0.000000042 -0.000000254 15 6 -0.000000689 0.000000453 0.000000060 16 6 -0.000001226 0.000000808 0.000000213 17 6 -0.000001254 0.000001162 0.000000502 18 6 -0.000000739 0.000001203 0.000000749 19 6 -0.000000207 0.000000788 0.000000626 20 6 -0.000000279 0.000000389 0.000000209 21 6 -0.000000044 -0.000000166 -0.000000072 22 6 0.000000104 -0.000000034 -0.000000104 23 6 0.000000036 -0.000000170 -0.000000126 24 6 0.000000544 -0.000000225 0.000000006 25 6 0.000001189 -0.000000281 0.000000268 26 6 0.000001188 -0.000000319 0.000000146 27 6 0.000001756 -0.000000412 0.000000342 28 6 0.000002269 -0.000000339 0.000000579 29 6 0.000002255 -0.000000246 0.000000598 30 6 0.000001719 -0.000000225 0.000000479 31 6 0.000002824 -0.000000367 0.000000835 32 1 -0.000001770 -0.000000115 -0.000000784 33 1 -0.000001966 -0.000000380 -0.000001084 34 1 -0.000001574 0.000000830 0.000000099 35 1 -0.000000771 0.000001543 0.000001025 36 1 0.000000376 -0.000000127 0.000000026 37 1 -0.000000105 -0.000000219 -0.000000233 38 1 0.000000784 -0.000000359 -0.000000012 39 1 0.000001738 -0.000000429 0.000000316 40 1 0.000002676 -0.000000238 0.000000843 41 1 0.000001690 -0.000000173 0.000000516 42 1 -0.000000239 -0.000000651 -0.000000648 43 1 -0.000000704 -0.000000810 -0.000000987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003290 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000021 Search for a local minimum. Step number 79 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 DE= -3.82D-11 DEPred=-1.06D-11 R= 3.59D+00 Trust test= 3.59D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00105 0.00377 0.00544 0.00638 0.01110 Eigenvalues --- 0.01183 0.01368 0.01513 0.01610 0.01840 Eigenvalues --- 0.01852 0.01879 0.01939 0.02072 0.02119 Eigenvalues --- 0.02122 0.02156 0.02183 0.02188 0.02225 Eigenvalues --- 0.02227 0.02237 0.02251 0.02254 0.02261 Eigenvalues --- 0.02307 0.02363 0.02471 0.02492 0.02523 Eigenvalues --- 0.02636 0.03562 0.03675 0.04753 0.05361 Eigenvalues --- 0.05567 0.06449 0.06497 0.07056 0.07486 Eigenvalues --- 0.07940 0.08221 0.09273 0.12139 0.12805 Eigenvalues --- 0.15477 0.15660 0.15892 0.15981 0.15988 Eigenvalues --- 0.16002 0.16010 0.16024 0.16052 0.16133 Eigenvalues --- 0.16147 0.16763 0.19828 0.21800 0.22051 Eigenvalues --- 0.22669 0.23018 0.23350 0.23629 0.23740 Eigenvalues --- 0.23969 0.24305 0.24850 0.24933 0.25020 Eigenvalues --- 0.25233 0.25780 0.25829 0.26067 0.26959 Eigenvalues --- 0.28212 0.29460 0.33099 0.33770 0.34851 Eigenvalues --- 0.34895 0.35412 0.35515 0.35804 0.35865 Eigenvalues --- 0.35877 0.35912 0.35953 0.36094 0.36246 Eigenvalues --- 0.36362 0.36471 0.37023 0.38688 0.40813 Eigenvalues --- 0.41200 0.41474 0.42287 0.42346 0.42979 Eigenvalues --- 0.43934 0.45203 0.45247 0.46247 0.46588 Eigenvalues --- 0.46986 0.47269 0.47445 0.48397 0.50016 Eigenvalues --- 0.50311 0.52138 0.52405 0.52645 0.53717 Eigenvalues --- 0.54368 0.54673 0.55627 0.56820 0.57296 Eigenvalues --- 0.60962 0.67373 1.28765 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-7.25594136D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04514509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002966 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 -0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 -0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 -0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91886 -0.00000 0.00000 0.00000 0.00000 2.91886 R19 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 -0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 -0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 -0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 -0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 -0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 -0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 -0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 -0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 -0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 -0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 -0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 -0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13432 D5 -2.85222 0.00000 0.00000 -0.00000 -0.00000 -2.85222 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90183 D51 -3.08242 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13529 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00000 0.00000 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07771 0.00000 0.00000 0.00005 0.00005 -3.07767 D80 0.06456 0.00000 0.00000 0.00005 0.00005 0.06460 D81 0.07529 0.00000 0.00000 0.00005 0.00005 0.07534 D82 -3.06562 0.00000 0.00000 0.00005 0.00005 -3.06558 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 -0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-5.505324D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233969 5.336064 7.763113 2 9 0 -0.209400 7.358282 1.454101 3 9 0 3.029555 10.099841 4.840814 4 8 0 2.783128 5.893664 5.091163 5 1 0 1.838041 5.707573 5.036010 6 7 0 4.851966 6.240109 1.504169 7 7 0 4.808766 8.241232 2.550052 8 7 0 4.710839 7.232902 3.444444 9 7 0 1.916308 7.709221 8.767770 10 7 0 -0.156711 9.187807 15.911227 11 6 0 4.895027 7.593326 1.406766 12 6 0 4.725918 6.052020 2.801496 13 6 0 4.463369 7.507979 4.834622 14 6 0 2.973942 7.286569 5.178664 15 6 0 2.074389 8.054481 4.161651 16 6 0 1.282075 7.344787 3.260262 17 6 0 0.549356 8.050811 2.323638 18 6 0 0.525405 9.443970 2.303930 19 6 0 1.347044 10.131591 3.171367 20 6 0 2.119884 9.440132 4.055791 21 6 0 2.621983 7.813804 6.505053 22 6 0 2.249854 7.098283 7.625130 23 6 0 1.780204 5.496557 9.376803 24 6 0 1.658575 6.838349 9.749277 25 6 0 1.271826 7.320941 11.080665 26 6 0 1.069415 6.441030 12.146916 27 6 0 0.701833 6.917130 13.391363 28 6 0 0.532260 8.290731 13.584712 29 6 0 0.734584 9.179569 12.524842 30 6 0 1.101606 8.693339 11.284914 31 6 0 0.152073 8.786245 14.868941 32 1 0 4.999125 8.114554 0.469853 33 1 0 4.645935 5.110877 3.316839 34 1 0 1.267081 6.266249 3.226286 35 1 0 -0.180087 9.936458 1.642540 36 1 0 2.637968 8.887359 6.627331 37 1 0 1.614054 4.623522 9.985537 38 1 0 1.201930 5.376802 12.016276 39 1 0 0.547048 6.233942 14.213263 40 1 0 0.602749 10.240435 12.678919 41 1 0 1.259854 9.370015 10.458559 42 1 0 4.745251 8.537393 5.020326 43 1 0 5.057010 6.840057 5.455607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061378 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780624 4.443751 4.555198 0.964812 0.000000 6 N 6.844384 5.183651 5.417741 4.155315 4.673462 7 N 6.499661 5.211784 3.444940 4.008931 4.628675 8 N 5.327643 5.309042 3.604984 2.867283 3.621144 9 N 2.596559 7.624405 4.730261 4.191070 4.235417 10 N 9.324325 14.572523 11.555870 11.686223 11.591436 11 C 7.251180 5.110055 4.642768 4.574249 5.106138 12 C 5.598219 5.280071 4.839558 3.007006 3.667633 13 C 4.273581 5.769324 2.962029 2.344149 3.189728 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515062 3.609878 2.357350 2.456711 2.515620 16 C 5.021628 2.342412 3.625211 2.776890 2.478478 17 C 6.308381 1.345883 4.084861 4.159593 3.808994 18 C 7.042497 2.369018 3.624460 5.046846 4.811231 19 C 6.698347 3.614244 2.370423 4.869083 4.825962 20 C 5.531784 4.065520 1.370758 3.753575 3.869401 21 C 2.805792 5.808300 2.856881 2.389977 2.684933 22 C 1.767684 6.648092 4.167697 2.855954 2.967694 23 C 1.683940 8.378171 6.582271 4.419305 4.346303 24 C 2.555932 8.518780 6.050613 4.884166 4.850335 25 C 3.983919 9.739926 7.053200 6.339976 6.281832 26 C 4.668497 10.808007 8.402867 7.281489 7.189835 27 C 6.043542 11.980116 9.415934 8.618155 8.518563 28 C 6.746620 12.188980 9.271737 9.107837 9.025412 29 C 6.300377 11.259197 8.072055 8.381724 8.327964 30 C 4.995661 10.007298 6.871802 7.002018 6.964621 31 C 8.168894 13.495469 10.515168 10.530642 10.440653 32 H 8.279960 5.354384 5.189015 5.585651 6.052752 33 H 5.063363 5.665236 5.461222 2.689058 3.346023 34 H 4.731059 2.552091 4.517681 2.432074 1.978185 35 H 8.028245 2.585220 4.534033 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142718 7.646037 5.189883 5.071799 38 H 4.376775 10.838711 8.782629 7.122116 7.016991 39 H 6.727282 12.830923 10.437951 9.398327 9.282548 40 H 7.132943 11.617355 8.206402 9.012353 8.971446 41 H 4.948443 9.342700 5.934942 6.573760 6.569004 42 H 4.906926 6.217462 2.327463 3.293060 4.057093 43 H 3.944128 6.634431 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799754 14.336606 13 C 3.584748 2.424092 1.438577 4.690168 12.118504 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621745 12.013108 16 C 4.128958 3.707500 3.435529 5.555872 12.865215 17 C 4.739475 4.269672 4.386698 6.596369 13.653346 18 C 5.442745 4.455820 4.869030 6.835583 13.626791 19 C 5.496149 3.992869 4.448830 6.124677 12.862972 20 C 4.920893 3.306765 3.458129 5.023967 12.074681 21 C 5.697209 4.539466 3.750746 2.372510 9.903793 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483334 7.956756 6.840789 2.298984 7.750849 24 C 8.862135 7.982520 7.015904 1.337236 6.839944 25 C 10.280802 9.280531 8.375347 2.432201 5.372172 26 C 11.296731 10.455778 9.466787 3.707312 4.818527 27 C 12.609018 11.668512 10.729074 4.845613 3.498969 28 C 12.992476 11.834470 11.018373 5.045460 2.586909 29 C 12.126356 10.815539 10.102166 4.204044 3.501724 30 C 10.758556 9.499751 8.753994 2.822808 4.819816 31 C 14.394059 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861348 16.314734 33 H 2.145550 3.227011 2.126848 6.626833 14.082094 34 H 3.977156 4.111129 3.583501 5.762960 13.094671 35 H 6.245294 5.346589 5.871731 7.753990 14.288332 36 H 6.177095 4.664123 4.143041 2.547604 9.700063 37 H 9.221227 8.864561 7.693168 3.331043 7.686489 38 H 11.161203 10.527281 9.446368 4.062426 5.616076 39 H 13.418399 12.578631 11.588897 5.805576 3.479034 40 H 12.606883 11.148154 10.545008 4.840410 3.483190 41 H 10.143011 8.741477 8.103972 2.459255 5.636616 42 H 4.201460 2.488775 2.046042 4.767822 11.960936 43 H 4.001980 3.235300 2.078205 4.646492 11.916997 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244041 3.200696 1.544597 0.000000 15 C 3.969642 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706989 3.553290 2.558529 1.394249 17 C 4.464841 4.654802 4.681795 3.822807 2.388312 18 C 4.829429 5.421919 5.065573 4.349001 2.789473 19 C 4.705825 5.310037 4.400141 3.843200 2.413313 20 C 4.257868 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522047 3.585307 2.558310 3.597330 23 C 8.810224 7.226370 5.645936 4.717364 5.816126 24 C 8.980095 7.635350 5.698167 4.777196 5.733536 25 C 10.333737 9.060108 7.016693 6.142638 7.003923 26 C 11.459229 10.042820 8.131848 7.273150 8.208389 27 C 12.714979 11.361644 9.365685 8.529208 9.400269 28 C 12.954631 11.784580 9.624468 8.810891 9.551337 29 C 11.976522 10.966120 8.708475 7.909774 8.544230 30 C 10.638510 9.595863 7.369722 6.539950 7.217709 31 C 14.323018 13.191637 10.995853 10.203600 10.903065 32 H 1.077182 3.124939 4.439164 5.192285 4.710314 33 H 3.142129 1.075976 2.843078 3.315959 3.998920 34 H 4.270103 3.491403 3.787466 2.786791 2.173575 35 H 5.594876 6.364034 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906645 2.184959 2.662871 37 H 9.652970 7.958313 6.555197 5.661019 6.775030 38 H 11.450487 9.888710 8.170377 7.317116 8.344237 39 H 13.592616 12.154196 10.243029 9.413917 10.328700 40 H 12.348776 11.493774 9.159896 8.402483 8.915603 41 H 9.914942 9.036222 6.734861 5.929262 6.484222 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672921 4.970163 4.255710 2.982605 22 C 4.477659 5.648435 6.065570 5.463701 4.270987 23 C 6.409069 7.601732 8.196470 7.757487 6.631767 24 C 6.519628 7.605297 7.969098 7.362839 6.276772 25 C 7.820447 8.817040 9.060655 8.394189 7.386409 26 C 8.935023 9.967881 10.305240 9.708646 8.692779 27 C 10.156711 11.126680 11.373091 10.733004 9.773910 28 C 10.394773 11.263642 11.339579 10.606149 9.728412 29 C 9.460372 10.265134 10.226471 9.421728 8.585557 30 C 8.139178 9.001239 9.030699 8.243692 7.338584 31 C 11.752282 12.573119 12.587751 11.835166 11.010180 32 H 4.711198 4.820895 5.014515 4.970343 4.786035 33 H 4.038454 5.139224 6.064689 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262563 8.460767 9.133945 8.766015 7.656205 38 H 8.974808 10.075883 10.551266 10.042983 8.984577 39 H 11.033698 12.027643 12.334382 11.736914 10.766974 40 H 9.877114 10.584383 10.405803 9.537263 8.792072 41 H 7.477802 8.271762 8.187970 7.327399 6.460651 42 H 4.063708 5.011430 5.099784 4.184248 2.939017 43 H 4.395956 5.620863 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010457 4.719319 3.011773 2.500729 1.397178 27 C 7.205016 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203006 4.253064 2.785264 29 C 6.454878 5.534888 4.956617 3.746843 2.414286 30 C 5.092367 4.154119 3.784284 2.471717 1.397916 31 C 8.775005 7.728047 6.605789 5.681092 4.213312 32 H 6.493450 7.732353 9.825941 9.944631 11.274392 33 H 4.644019 5.315294 6.714486 7.299640 8.749057 34 H 3.870530 4.583443 6.219693 6.559724 7.924877 35 H 6.000108 7.053455 9.130952 8.871197 9.900868 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478534 1.077196 2.227837 2.931296 38 H 6.191051 4.831543 2.704730 2.735678 2.158687 39 H 8.137433 6.859310 5.045370 4.639825 3.394118 40 H 6.934152 6.174695 5.898707 4.612131 3.394926 41 H 4.461770 3.764198 4.055199 2.659209 2.141463 42 H 2.690030 3.883690 6.084166 5.897228 7.090286 43 H 2.824691 3.557195 5.283770 5.475854 6.797070 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433708 13.669892 13.855808 12.831342 11.510482 33 H 9.619307 10.968798 11.509257 10.800012 9.427966 34 H 8.924532 10.201566 10.579956 9.758798 8.417817 35 H 11.140969 12.162605 12.076064 10.946872 9.806297 36 H 6.237845 7.306336 7.293499 6.203943 4.908272 37 H 2.876026 4.206238 5.250977 5.289528 4.302836 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288232 9.436564 9.547713 8.533206 7.248830 43 H 7.799600 9.052610 9.415953 8.609924 7.284278 31 32 33 34 35 31 C 0.000000 32 H 15.207854 0.000000 33 H 12.928813 4.153570 0.000000 34 H 11.964324 4.994228 3.572078 0.000000 35 H 13.280474 5.614158 7.027090 4.251232 0.000000 36 H 8.608951 6.639790 5.408614 4.507400 5.821527 37 H 6.581283 10.686170 7.341754 6.964655 10.052453 38 H 4.567735 12.459288 9.360134 8.835117 11.415552 39 H 2.664615 14.568425 11.695906 11.010593 13.124802 40 H 2.667203 13.149478 11.415265 10.275591 11.068284 41 H 4.584696 10.739300 8.978305 7.870145 8.950781 42 H 10.869886 4.577122 3.827890 4.524859 6.133986 43 H 10.791521 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589913 2.204808 0.000000 39 H 8.304152 4.648185 2.447511 0.000000 40 H 6.526458 6.310844 4.945002 4.290606 0.000000 41 H 4.100057 4.783137 4.286676 4.943769 2.473746 42 H 2.673122 7.055217 8.455045 10.365370 8.872132 43 H 3.378779 6.106328 7.748881 9.869331 9.142169 41 42 43 41 H 0.000000 42 H 6.512728 0.000000 43 H 6.771161 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356218 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708216704 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356094798 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 189. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2088 383. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2122. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1692 219. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000510 -0.000000137 -0.000000321 2 9 -0.000001744 0.000001569 0.000000675 3 9 0.000000226 -0.000000057 0.000000058 4 8 -0.000001154 0.000000056 -0.000000442 5 1 -0.000001239 0.000000366 -0.000000158 6 7 -0.000002091 -0.000000198 -0.000001003 7 7 -0.000001071 -0.000000316 -0.000000704 8 7 -0.000001177 -0.000000409 -0.000000836 9 7 0.000000600 -0.000000175 0.000000132 10 7 0.000003291 -0.000000420 0.000000916 11 6 -0.000001700 -0.000000233 -0.000000824 12 6 -0.000001796 -0.000000345 -0.000000981 13 6 -0.000000649 -0.000000509 -0.000000714 14 6 -0.000000646 -0.000000090 -0.000000291 15 6 -0.000000657 0.000000422 0.000000099 16 6 -0.000001179 0.000000794 0.000000245 17 6 -0.000001226 0.000001180 0.000000570 18 6 -0.000000762 0.000001196 0.000000737 19 6 -0.000000230 0.000000851 0.000000605 20 6 -0.000000167 0.000000399 0.000000308 21 6 -0.000000047 -0.000000062 -0.000000103 22 6 0.000000014 -0.000000163 -0.000000095 23 6 0.000000003 -0.000000196 -0.000000177 24 6 0.000000641 -0.000000195 0.000000048 25 6 0.000001155 -0.000000257 0.000000214 26 6 0.000001187 -0.000000320 0.000000170 27 6 0.000001721 -0.000000404 0.000000336 28 6 0.000002277 -0.000000344 0.000000569 29 6 0.000002279 -0.000000256 0.000000638 30 6 0.000001712 -0.000000244 0.000000472 31 6 0.000002830 -0.000000362 0.000000811 32 1 -0.000001769 -0.000000115 -0.000000787 33 1 -0.000001957 -0.000000380 -0.000001099 34 1 -0.000001582 0.000000809 0.000000087 35 1 -0.000000775 0.000001555 0.000001027 36 1 0.000000368 -0.000000133 0.000000033 37 1 -0.000000113 -0.000000220 -0.000000254 38 1 0.000000760 -0.000000353 -0.000000003 39 1 0.000001735 -0.000000430 0.000000310 40 1 0.000002684 -0.000000236 0.000000842 41 1 0.000001711 -0.000000165 0.000000525 42 1 -0.000000243 -0.000000648 -0.000000657 43 1 -0.000000708 -0.000000823 -0.000000976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003291 RMS 0.000000947 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 0.000000013 Search for a local minimum. Step number 80 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 80 DE= 4.27D-11 DEPred=-5.51D-12 R=-7.76D+00 Trust test=-7.76D+00 RLast= 9.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00103 0.00372 0.00545 0.00637 0.01113 Eigenvalues --- 0.01184 0.01371 0.01512 0.01610 0.01840 Eigenvalues --- 0.01847 0.01879 0.01945 0.02071 0.02119 Eigenvalues --- 0.02122 0.02155 0.02183 0.02188 0.02225 Eigenvalues --- 0.02227 0.02236 0.02252 0.02254 0.02261 Eigenvalues --- 0.02307 0.02363 0.02471 0.02491 0.02523 Eigenvalues --- 0.02636 0.03562 0.03675 0.04749 0.05360 Eigenvalues --- 0.05567 0.06449 0.06497 0.07053 0.07487 Eigenvalues --- 0.07940 0.08220 0.09275 0.12135 0.12805 Eigenvalues --- 0.15466 0.15662 0.15892 0.15982 0.15988 Eigenvalues --- 0.16002 0.16010 0.16024 0.16052 0.16133 Eigenvalues --- 0.16147 0.16761 0.19835 0.21812 0.22051 Eigenvalues --- 0.22676 0.23019 0.23354 0.23629 0.23740 Eigenvalues --- 0.23969 0.24303 0.24848 0.24933 0.25021 Eigenvalues --- 0.25233 0.25776 0.25829 0.26070 0.26960 Eigenvalues --- 0.28213 0.29473 0.33100 0.33759 0.34855 Eigenvalues --- 0.34895 0.35412 0.35517 0.35804 0.35864 Eigenvalues --- 0.35877 0.35913 0.35953 0.36094 0.36246 Eigenvalues --- 0.36363 0.36470 0.37025 0.38713 0.40810 Eigenvalues --- 0.41199 0.41503 0.42288 0.42345 0.42979 Eigenvalues --- 0.43940 0.45207 0.45248 0.46248 0.46594 Eigenvalues --- 0.46986 0.47269 0.47446 0.48402 0.50012 Eigenvalues --- 0.50304 0.52133 0.52404 0.52645 0.53715 Eigenvalues --- 0.54365 0.54677 0.55628 0.56831 0.57300 Eigenvalues --- 0.60971 0.67377 1.28765 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-2.85209342D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02827784D-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 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 -0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 -0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 -0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91886 0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 -0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 -0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 -0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 -0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 -0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 -0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 -0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 -0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 -0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 -0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 -0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 -0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 -0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13432 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85222 0.00000 0.00000 -0.00000 -0.00000 -2.85222 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09301 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90183 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 -0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00000 -0.00000 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07767 -0.00000 0.00000 -0.00003 -0.00003 -3.07770 D80 0.06460 -0.00000 0.00000 -0.00003 -0.00003 0.06457 D81 0.07534 -0.00000 0.00000 -0.00003 -0.00003 0.07531 D82 -3.06558 -0.00000 0.00000 -0.00003 -0.00003 -3.06561 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00000 -0.00000 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 -0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 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=-2.424533D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233981 5.336064 7.763115 2 9 0 -0.209404 7.358266 1.454109 3 9 0 3.029547 10.099841 4.840812 4 8 0 2.783138 5.893664 5.091164 5 1 0 1.838051 5.707568 5.036013 6 7 0 4.851968 6.240117 1.504166 7 7 0 4.808760 8.241241 2.550049 8 7 0 4.710840 7.232910 3.444441 9 7 0 1.916311 7.709220 8.767771 10 7 0 -0.156718 9.187811 15.911223 11 6 0 4.895022 7.593334 1.406763 12 6 0 4.725924 6.052028 2.801494 13 6 0 4.463372 7.507985 4.834620 14 6 0 2.973946 7.286569 5.178664 15 6 0 2.074388 8.054477 4.161653 16 6 0 1.282075 7.344779 3.260266 17 6 0 0.549350 8.050799 2.323644 18 6 0 0.525393 9.443959 2.303935 19 6 0 1.347032 10.131583 3.171369 20 6 0 2.119878 9.440128 4.055791 21 6 0 2.621986 7.813804 6.505054 22 6 0 2.249860 7.098282 7.625131 23 6 0 1.780213 5.496556 9.376804 24 6 0 1.658579 6.838349 9.749277 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069380 6.441028 12.146907 27 6 0 0.701796 6.917129 13.391353 28 6 0 0.532258 8.290733 13.584710 29 6 0 0.734617 9.179573 12.524849 30 6 0 1.101641 8.693342 11.284922 31 6 0 0.152068 8.786248 14.868938 32 1 0 4.999116 8.114563 0.469850 33 1 0 4.645947 5.110885 3.316837 34 1 0 1.267084 6.266241 3.226291 35 1 0 -0.180103 9.936443 1.642547 36 1 0 2.637968 8.887359 6.627330 37 1 0 1.614067 4.623521 9.985538 38 1 0 1.201866 5.376796 12.016261 39 1 0 0.546983 6.233938 14.213246 40 1 0 0.602809 10.240441 12.678932 41 1 0 1.259916 9.370020 10.458573 42 1 0 4.745250 8.537401 5.020324 43 1 0 5.057017 6.840066 5.455603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061374 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443750 4.555198 0.964812 0.000000 6 N 6.844386 5.183653 5.417739 4.155315 4.673462 7 N 6.499662 5.211785 3.444937 4.008931 4.628674 8 N 5.327645 5.309044 3.604982 2.867283 3.621144 9 N 2.596559 7.624401 4.730261 4.191070 4.235416 10 N 9.324325 14.572514 11.555868 11.686224 11.591435 11 C 7.251181 5.110056 4.642765 4.574248 5.106138 12 C 5.598221 5.280073 4.839556 3.007007 3.667634 13 C 4.273583 5.769325 2.962028 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408633 1.950346 15 C 4.515061 3.609878 2.357350 2.456711 2.515619 16 C 5.021625 2.342412 3.625211 2.776889 2.478477 17 C 6.308377 1.345883 4.084860 4.159592 3.808993 18 C 7.042494 2.369018 3.624460 5.046845 4.811230 19 C 6.698345 3.614244 2.370423 4.869083 4.825961 20 C 5.531783 4.065520 1.370758 3.753574 3.869401 21 C 2.805791 5.808299 2.856881 2.389977 2.684933 22 C 1.767684 6.648089 4.167697 2.855955 2.967693 23 C 1.683940 8.378165 6.582271 4.419306 4.346302 24 C 2.555932 8.518774 6.050613 4.884166 4.850334 25 C 3.983919 9.739919 7.053200 6.339976 6.281831 26 C 4.668498 10.807986 8.402869 7.281489 7.189828 27 C 6.043543 11.980095 9.415935 8.618155 8.518557 28 C 6.746620 12.188972 9.271735 9.107838 9.025411 29 C 6.300378 11.259202 8.072052 8.381724 8.327968 30 C 4.995661 10.007305 6.871798 7.002018 6.964625 31 C 8.168895 13.495460 10.515166 10.530642 10.440652 32 H 8.279961 5.354384 5.189011 5.585651 6.052751 33 H 5.063366 5.665238 5.461221 2.689059 3.346024 34 H 4.731057 2.552091 4.517681 2.432074 1.978184 35 H 8.028241 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142711 7.646036 5.189883 5.071797 38 H 4.376776 10.838679 8.782633 7.122116 7.016980 39 H 6.727282 12.830894 10.437953 9.398327 9.282539 40 H 7.132944 11.617370 8.206397 9.012354 8.971453 41 H 4.948444 9.342721 5.934937 6.573761 6.569014 42 H 4.906927 6.217463 2.327462 3.293060 4.057093 43 H 3.944131 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970966 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799755 14.336608 13 C 3.584748 2.424092 1.438577 4.690169 12.118505 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179455 2.853111 4.621743 12.013104 16 C 4.128959 3.707501 3.435530 5.555869 12.865209 17 C 4.739476 4.269672 4.386699 6.596365 13.653338 18 C 5.442746 4.455820 4.869030 6.835579 13.626781 19 C 5.496149 3.992868 4.448829 6.124674 12.862964 20 C 4.920892 3.306763 3.458128 5.023966 12.074676 21 C 5.697208 4.539465 3.750746 2.372510 9.903793 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483336 7.956757 6.840791 2.298984 7.750851 24 C 8.862137 7.982521 7.015906 1.337236 6.839945 25 C 10.280803 9.280531 8.375349 2.432201 5.372172 26 C 11.296737 10.455784 9.466796 3.707313 4.818527 27 C 12.609024 11.668517 10.729082 4.845613 3.498969 28 C 12.992477 11.834469 11.018375 5.045460 2.586909 29 C 12.126353 10.815533 10.102161 4.204043 3.501724 30 C 10.758552 9.499744 8.753989 2.822806 4.819816 31 C 14.394060 13.180927 12.398160 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314732 33 H 2.145550 3.227011 2.126848 6.626835 14.082098 34 H 3.977158 4.111130 3.583503 5.762958 13.094666 35 H 6.245295 5.346590 5.871732 7.753985 14.288321 36 H 6.177095 4.664122 4.143040 2.547604 9.700062 37 H 9.221228 8.864562 7.693170 3.331043 7.686492 38 H 11.161214 10.527293 9.446383 4.062428 5.616076 39 H 13.418407 12.578640 11.588909 5.805577 3.479034 40 H 12.606876 11.148143 10.544998 4.840408 3.483191 41 H 10.143004 8.741464 8.103959 2.459252 5.636616 42 H 4.201460 2.488776 2.046042 4.767823 11.960936 43 H 4.001979 3.235301 2.078205 4.646494 11.917001 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706990 3.553291 2.558529 1.394249 17 C 4.464841 4.654804 4.681796 3.822807 2.388312 18 C 4.829429 5.421920 5.065573 4.349001 2.789473 19 C 4.705824 5.310037 4.400141 3.843200 2.413313 20 C 4.257866 4.454657 3.135557 2.574509 1.390433 21 C 5.586400 4.609421 2.504910 1.470089 2.418535 22 C 6.775696 5.522048 3.585309 2.558310 3.597329 23 C 8.810225 7.226373 5.645938 4.717364 5.816124 24 C 8.980096 7.635352 5.698169 4.777196 5.733534 25 C 10.333737 9.060110 7.016696 6.142638 7.003921 26 C 11.459234 10.042828 8.131858 7.273151 8.208383 27 C 12.714983 11.361651 9.365695 8.529209 9.400262 28 C 12.954631 11.784582 9.624469 8.810890 9.551334 29 C 11.976517 10.966116 8.708469 7.909772 8.544230 30 C 10.638505 9.595860 7.369715 6.539948 7.217710 31 C 14.323017 13.191639 10.995855 10.203600 10.903062 32 H 1.077182 3.124939 4.439164 5.192284 4.710313 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270104 3.491405 3.787467 2.786791 2.173575 35 H 5.594877 6.364035 6.135845 5.428995 3.869163 36 H 5.832934 5.199586 2.906644 2.184959 2.662870 37 H 9.652971 7.958315 6.555198 5.661019 6.775027 38 H 11.450498 9.888724 8.170395 7.317119 8.344228 39 H 13.592624 12.154207 10.243043 9.413919 10.328691 40 H 12.348768 11.493766 9.159884 8.402480 8.915606 41 H 9.914932 9.036213 6.734846 5.929258 6.484228 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541750 4.672920 4.970161 4.255709 2.982605 22 C 4.477657 5.648432 6.065567 5.463699 4.270986 23 C 6.409065 7.601727 8.196465 7.757483 6.631765 24 C 6.519624 7.605292 7.969093 7.362835 6.276770 25 C 7.820442 8.817034 9.060649 8.394184 7.386406 26 C 8.935010 9.967864 10.305223 9.708634 8.692773 27 C 10.156699 11.126663 11.373074 10.732992 9.773904 28 C 10.394768 11.263635 11.339570 10.606142 9.728409 29 C 9.460374 10.265137 10.226473 9.421728 8.585556 30 C 8.139182 9.001244 9.030704 8.243694 7.338585 31 C 11.752277 12.573111 12.587742 11.835159 11.010176 32 H 4.711197 4.820895 5.014514 4.970341 4.786033 33 H 4.038455 5.139225 6.064690 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893363 2.680818 37 H 7.262558 8.460762 9.133940 8.766012 7.656203 38 H 8.974789 10.075857 10.551242 10.042967 8.984570 39 H 11.033681 12.027620 12.334358 11.736898 10.766966 40 H 9.877121 10.584393 10.405813 9.537268 8.792073 41 H 7.477815 8.271778 8.187986 7.327408 6.460655 42 H 4.063709 5.011431 5.099785 4.184249 2.939017 43 H 4.395956 5.620863 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719320 3.011774 2.500730 1.397178 27 C 7.205017 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253065 2.785265 29 C 6.454876 5.534887 4.956619 3.746843 2.414286 30 C 5.092365 4.154118 3.784285 2.471717 1.397916 31 C 8.775004 7.728047 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825941 9.944631 11.274392 33 H 4.644020 5.315296 6.714490 7.299643 8.749060 34 H 3.870529 4.583441 6.219689 6.559720 7.924873 35 H 6.000106 7.053452 9.130946 8.871191 9.900860 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827792 3.478534 1.077196 2.227838 2.931297 38 H 6.191054 4.831546 2.704729 2.735678 2.158688 39 H 8.137435 6.859311 5.045370 4.639825 3.394118 40 H 6.934148 6.174694 5.898709 4.612131 3.394926 41 H 4.461766 3.764196 4.055200 2.659208 2.141463 42 H 2.690030 3.883690 6.084168 5.897230 7.090287 43 H 2.824692 3.557197 5.283775 5.475858 6.797074 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433712 13.669895 13.855807 12.831336 11.510477 33 H 9.619317 10.968807 11.509261 10.800010 9.427963 34 H 8.924519 10.201553 10.579952 9.758802 8.417822 35 H 11.140948 12.162584 12.076054 10.946875 9.806302 36 H 6.237847 7.306338 7.293498 6.203939 4.908269 37 H 2.876027 4.206239 5.250979 5.289531 4.302839 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288244 9.436574 9.547714 8.533198 7.248820 43 H 7.799617 9.052624 9.415957 8.609917 7.284270 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928816 4.153570 0.000000 34 H 11.964319 4.994228 3.572081 0.000000 35 H 13.280463 5.614158 7.027092 4.251232 0.000000 36 H 8.608950 6.639789 5.408614 4.507400 5.821526 37 H 6.581286 10.686171 7.341757 6.964650 10.052447 38 H 4.567735 12.459297 9.360149 8.835097 11.415523 39 H 2.664615 14.568431 11.695918 11.010576 13.124774 40 H 2.667203 13.149469 11.415259 10.275600 11.068295 41 H 4.584696 10.739291 8.978298 7.870159 8.950799 42 H 10.869887 4.577123 3.827890 4.524860 6.133987 43 H 10.791525 5.146400 2.780893 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589918 2.204806 0.000000 39 H 8.304155 4.648185 2.447511 0.000000 40 H 6.526453 6.310848 4.945001 4.290606 0.000000 41 H 4.100050 4.783140 4.286676 4.943769 2.473745 42 H 2.673121 7.055219 8.455065 10.365385 8.872116 43 H 3.378780 6.106331 7.748908 9.869352 9.142155 41 42 43 41 H 0.000000 42 H 6.512708 0.000000 43 H 6.771141 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356216 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709541221 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357419305 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2899 1246. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2488 1706. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000553 -0.000000163 -0.000000350 2 9 -0.000001727 0.000001599 0.000000705 3 9 0.000000247 -0.000000015 0.000000073 4 8 -0.000001145 0.000000009 -0.000000406 5 1 -0.000001219 0.000000378 -0.000000156 6 7 -0.000002142 -0.000000224 -0.000000983 7 7 -0.000001115 -0.000000336 -0.000000726 8 7 -0.000001170 -0.000000437 -0.000000793 9 7 0.000000607 -0.000000173 0.000000072 10 7 0.000003290 -0.000000411 0.000000933 11 6 -0.000001631 -0.000000187 -0.000000825 12 6 -0.000001777 -0.000000340 -0.000001018 13 6 -0.000000653 -0.000000530 -0.000000713 14 6 -0.000000620 -0.000000048 -0.000000263 15 6 -0.000000690 0.000000460 0.000000066 16 6 -0.000001209 0.000000812 0.000000224 17 6 -0.000001241 0.000001180 0.000000525 18 6 -0.000000731 0.000001218 0.000000761 19 6 -0.000000217 0.000000747 0.000000618 20 6 -0.000000232 0.000000427 0.000000251 21 6 -0.000000042 -0.000000134 -0.000000095 22 6 0.000000076 -0.000000076 -0.000000111 23 6 0.000000018 -0.000000198 -0.000000149 24 6 0.000000563 -0.000000219 0.000000048 25 6 0.000001183 -0.000000265 0.000000250 26 6 0.000001186 -0.000000327 0.000000177 27 6 0.000001740 -0.000000350 0.000000363 28 6 0.000002268 -0.000000332 0.000000597 29 6 0.000002245 -0.000000277 0.000000660 30 6 0.000001709 -0.000000214 0.000000487 31 6 0.000002847 -0.000000402 0.000000733 32 1 -0.000001768 -0.000000116 -0.000000789 33 1 -0.000001964 -0.000000379 -0.000001088 34 1 -0.000001580 0.000000823 0.000000093 35 1 -0.000000773 0.000001543 0.000001027 36 1 0.000000374 -0.000000131 0.000000030 37 1 -0.000000108 -0.000000237 -0.000000227 38 1 0.000000782 -0.000000368 -0.000000014 39 1 0.000001744 -0.000000428 0.000000303 40 1 0.000002678 -0.000000249 0.000000833 41 1 0.000001694 -0.000000169 0.000000511 42 1 -0.000000239 -0.000000651 -0.000000651 43 1 -0.000000704 -0.000000814 -0.000000985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003290 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000066 RMS 0.000000014 Search for a local minimum. Step number 81 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 81 DE= -1.68D-11 DEPred=-2.42D-12 R= 6.94D+00 Trust test= 6.94D+00 RLast= 6.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00105 0.00379 0.00544 0.00637 0.01109 Eigenvalues --- 0.01183 0.01367 0.01513 0.01610 0.01840 Eigenvalues --- 0.01853 0.01880 0.01937 0.02072 0.02119 Eigenvalues --- 0.02122 0.02157 0.02183 0.02188 0.02225 Eigenvalues --- 0.02227 0.02237 0.02251 0.02254 0.02261 Eigenvalues --- 0.02307 0.02363 0.02471 0.02491 0.02523 Eigenvalues --- 0.02636 0.03562 0.03673 0.04752 0.05361 Eigenvalues --- 0.05567 0.06447 0.06497 0.07051 0.07484 Eigenvalues --- 0.07941 0.08220 0.09273 0.12138 0.12805 Eigenvalues --- 0.15465 0.15659 0.15890 0.15981 0.15987 Eigenvalues --- 0.16002 0.16010 0.16024 0.16051 0.16133 Eigenvalues --- 0.16147 0.16754 0.19829 0.21800 0.22051 Eigenvalues --- 0.22670 0.23019 0.23349 0.23628 0.23740 Eigenvalues --- 0.23968 0.24305 0.24849 0.24934 0.25021 Eigenvalues --- 0.25232 0.25780 0.25830 0.26073 0.26968 Eigenvalues --- 0.28220 0.29468 0.33101 0.33765 0.34853 Eigenvalues --- 0.34895 0.35410 0.35516 0.35805 0.35864 Eigenvalues --- 0.35877 0.35912 0.35953 0.36095 0.36247 Eigenvalues --- 0.36363 0.36471 0.37022 0.38695 0.40812 Eigenvalues --- 0.41191 0.41486 0.42295 0.42348 0.42979 Eigenvalues --- 0.43937 0.45209 0.45242 0.46248 0.46593 Eigenvalues --- 0.46986 0.47269 0.47449 0.48406 0.50014 Eigenvalues --- 0.50307 0.52130 0.52410 0.52643 0.53707 Eigenvalues --- 0.54362 0.54674 0.55620 0.56839 0.57302 Eigenvalues --- 0.60964 0.67346 1.28763 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-4.63345505D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04711540D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002673 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 -0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91886 0.00000 0.00000 0.00000 0.00000 2.91886 R19 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 -0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 -0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 -0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 -0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 -0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13431 D5 -2.85222 0.00000 0.00000 -0.00000 -0.00000 -2.85222 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09301 D46 -3.03093 0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90183 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00000 0.00000 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07770 0.00000 0.00000 0.00004 0.00004 -3.07766 D80 0.06457 0.00000 0.00000 0.00004 0.00004 0.06461 D81 0.07531 0.00000 0.00000 0.00004 0.00004 0.07535 D82 -3.06561 0.00000 0.00000 0.00004 0.00004 -3.06556 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 -0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.450290D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233966 5.336064 7.763113 2 9 0 -0.209399 7.358287 1.454099 3 9 0 3.029558 10.099841 4.840815 4 8 0 2.783125 5.893664 5.091162 5 1 0 1.838037 5.707574 5.036009 6 7 0 4.851964 6.240107 1.504169 7 7 0 4.808767 8.241230 2.550052 8 7 0 4.710838 7.232899 3.444444 9 7 0 1.916307 7.709221 8.767770 10 7 0 -0.156710 9.187807 15.911227 11 6 0 4.895028 7.593324 1.406767 12 6 0 4.725916 6.052018 2.801496 13 6 0 4.463369 7.507976 4.834623 14 6 0 2.973941 7.286568 5.178664 15 6 0 2.074390 8.054482 4.161651 16 6 0 1.282075 7.344790 3.260261 17 6 0 0.549357 8.050815 2.323637 18 6 0 0.525409 9.443974 2.303929 19 6 0 1.347048 10.131593 3.171367 20 6 0 2.119887 9.440133 4.055791 21 6 0 2.621982 7.813804 6.505053 22 6 0 2.249853 7.098283 7.625129 23 6 0 1.780202 5.496557 9.376802 24 6 0 1.658574 6.838350 9.749277 25 6 0 1.271825 7.320941 11.080665 26 6 0 1.069426 6.441031 12.146919 27 6 0 0.701845 6.917131 13.391366 28 6 0 0.532261 8.290731 13.584712 29 6 0 0.734572 9.179568 12.524840 30 6 0 1.101594 8.693338 11.284912 31 6 0 0.152073 8.786245 14.868941 32 1 0 4.999128 8.114552 0.469854 33 1 0 4.645931 5.110875 3.316839 34 1 0 1.267079 6.266252 3.226285 35 1 0 -0.180082 9.936463 1.642539 36 1 0 2.637969 8.887359 6.627331 37 1 0 1.614050 4.623523 9.985536 38 1 0 1.201951 5.376803 12.016281 39 1 0 0.547069 6.233943 14.213269 40 1 0 0.602729 10.240433 12.678915 41 1 0 1.259833 9.370013 10.458554 42 1 0 4.745252 8.537390 5.020327 43 1 0 5.057009 6.840053 5.455607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061379 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780624 4.443752 4.555198 0.964812 0.000000 6 N 6.844384 5.183650 5.417741 4.155315 4.673462 7 N 6.499661 5.211784 3.444940 4.008932 4.628675 8 N 5.327643 5.309042 3.604984 2.867283 3.621144 9 N 2.596559 7.624406 4.730261 4.191070 4.235417 10 N 9.324324 14.572525 11.555870 11.686223 11.591437 11 C 7.251180 5.110055 4.642768 4.574249 5.106138 12 C 5.598218 5.280071 4.839558 3.007006 3.667633 13 C 4.273581 5.769324 2.962029 2.344149 3.189728 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515063 3.609878 2.357350 2.456711 2.515620 16 C 5.021628 2.342412 3.625211 2.776890 2.478478 17 C 6.308381 1.345883 4.084861 4.159593 3.808994 18 C 7.042498 2.369018 3.624460 5.046846 4.811231 19 C 6.698347 3.614244 2.370423 4.869083 4.825962 20 C 5.531784 4.065520 1.370758 3.753575 3.869401 21 C 2.805792 5.808300 2.856881 2.389977 2.684933 22 C 1.767684 6.648093 4.167697 2.855954 2.967694 23 C 1.683940 8.378172 6.582271 4.419305 4.346304 24 C 2.555932 8.518781 6.050613 4.884166 4.850335 25 C 3.983919 9.739928 7.053201 6.339976 6.281832 26 C 4.668497 10.808013 8.402867 7.281489 7.189837 27 C 6.043542 11.980122 9.415934 8.618155 8.518565 28 C 6.746619 12.188982 9.271737 9.107837 9.025412 29 C 6.300377 11.259194 8.072057 8.381724 8.327962 30 C 4.995661 10.007294 6.871803 7.002018 6.964619 31 C 8.168894 13.495470 10.515169 10.530642 10.440653 32 H 8.279960 5.354384 5.189015 5.585651 6.052752 33 H 5.063363 5.665235 5.461222 2.689058 3.346023 34 H 4.731060 2.552091 4.517681 2.432074 1.978185 35 H 8.028245 2.585220 4.534033 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142719 7.646037 5.189883 5.071800 38 H 4.376775 10.838721 8.782628 7.122116 7.016995 39 H 6.727282 12.830931 10.437950 9.398327 9.282551 40 H 7.132943 11.617349 8.206404 9.012353 8.971443 41 H 4.948443 9.342692 5.934944 6.573759 6.569001 42 H 4.906926 6.217462 2.327463 3.293061 4.057093 43 H 3.944127 6.634431 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799754 14.336606 13 C 3.584748 2.424092 1.438577 4.690167 12.118503 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179457 2.853111 4.621745 12.013108 16 C 4.128958 3.707500 3.435529 5.555873 12.865215 17 C 4.739475 4.269672 4.386698 6.596370 13.653347 18 C 5.442745 4.455820 4.869030 6.835584 13.626792 19 C 5.496149 3.992869 4.448829 6.124678 12.862973 20 C 4.920893 3.306765 3.458129 5.023968 12.074682 21 C 5.697209 4.539466 3.750746 2.372510 9.903794 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483334 7.956755 6.840788 2.298984 7.750849 24 C 8.862135 7.982520 7.015903 1.337236 6.839944 25 C 10.280802 9.280531 8.375347 2.432201 5.372172 26 C 11.296730 10.455776 9.466784 3.707312 4.818527 27 C 12.609017 11.668510 10.729072 4.845613 3.498969 28 C 12.992475 11.834470 11.018373 5.045460 2.586909 29 C 12.126357 10.815541 10.102168 4.204044 3.501724 30 C 10.758557 9.499753 8.753996 2.822808 4.819816 31 C 14.394059 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861348 16.314734 33 H 2.145550 3.227011 2.126848 6.626832 14.082094 34 H 3.977156 4.111129 3.583501 5.762961 13.094672 35 H 6.245294 5.346589 5.871731 7.753991 14.288334 36 H 6.177095 4.664123 4.143041 2.547604 9.700064 37 H 9.221227 8.864561 7.693167 3.331043 7.686488 38 H 11.161201 10.527277 9.446363 4.062426 5.616076 39 H 13.418397 12.578628 11.588894 5.805576 3.479034 40 H 12.606885 11.148158 10.545011 4.840410 3.483190 41 H 10.143014 8.741480 8.103976 2.459256 5.636616 42 H 4.201460 2.488775 2.046042 4.767822 11.960936 43 H 4.001980 3.235300 2.078205 4.646491 11.916996 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244041 3.200696 1.544597 0.000000 15 C 3.969642 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706989 3.553290 2.558529 1.394249 17 C 4.464841 4.654802 4.681795 3.822807 2.388312 18 C 4.829429 5.421919 5.065573 4.349001 2.789473 19 C 4.705825 5.310036 4.400141 3.843200 2.413313 20 C 4.257868 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522047 3.585307 2.558310 3.597331 23 C 8.810224 7.226370 5.645935 4.717364 5.816127 24 C 8.980095 7.635350 5.698166 4.777196 5.733537 25 C 10.333737 9.060108 7.016693 6.142638 7.003924 26 C 11.459227 10.042818 8.131845 7.273149 8.208391 27 C 12.714977 11.361642 9.365683 8.529208 9.400270 28 C 12.954631 11.784580 9.624468 8.810891 9.551338 29 C 11.976524 10.966121 8.708478 7.909774 8.544229 30 C 10.638511 9.595865 7.369724 6.539950 7.217708 31 C 14.323018 13.191637 10.995853 10.203600 10.903066 32 H 1.077182 3.124939 4.439164 5.192285 4.710315 33 H 3.142129 1.075976 2.843078 3.315959 3.998920 34 H 4.270103 3.491403 3.787466 2.786791 2.173575 35 H 5.594876 6.364033 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906645 2.184959 2.662871 37 H 9.652970 7.958313 6.555196 5.661019 6.775030 38 H 11.450484 9.888706 8.170371 7.317115 8.344239 39 H 13.592614 12.154193 10.243025 9.413916 10.328702 40 H 12.348779 11.493776 9.159900 8.402484 8.915601 41 H 9.914944 9.036225 6.734866 5.929262 6.484220 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672921 4.970163 4.255710 2.982605 22 C 4.477660 5.648436 6.065571 5.463701 4.270987 23 C 6.409070 7.601733 8.196471 7.757488 6.631768 24 C 6.519629 7.605298 7.969099 7.362839 6.276772 25 C 7.820447 8.817041 9.060657 8.394190 7.386410 26 C 8.935026 9.967886 10.305245 9.708649 8.692781 27 C 10.156714 11.126685 11.373096 10.733007 9.773912 28 C 10.394774 11.263643 11.339580 10.606150 9.728413 29 C 9.460370 10.265131 10.226469 9.421727 8.585557 30 C 8.139175 9.001236 9.030697 8.243691 7.338584 31 C 11.752283 12.573120 12.587752 11.835167 11.010181 32 H 4.711198 4.820895 5.014515 4.970343 4.786035 33 H 4.038453 5.139223 6.064688 6.009276 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262564 8.460768 9.133946 8.766016 7.656206 38 H 8.974814 10.075891 10.551273 10.042987 8.984579 39 H 11.033703 12.027650 12.334388 11.736918 10.766976 40 H 9.877110 10.584377 10.405798 9.537260 8.792071 41 H 7.477797 8.271755 8.187964 7.327394 6.460649 42 H 4.063708 5.011430 5.099783 4.184248 2.939016 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547542 1.468014 0.000000 26 C 6.010457 4.719319 3.011774 2.500729 1.397178 27 C 7.205016 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203005 4.253064 2.785264 29 C 6.454879 5.534888 4.956617 3.746843 2.414286 30 C 5.092367 4.154119 3.784283 2.471717 1.397916 31 C 8.775005 7.728047 6.605788 5.681092 4.213312 32 H 6.493450 7.732353 9.825941 9.944631 11.274392 33 H 4.644018 5.315294 6.714486 7.299639 8.749057 34 H 3.870530 4.583443 6.219694 6.559725 7.924878 35 H 6.000108 7.053456 9.130953 8.871198 9.900869 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931295 38 H 6.191050 4.831543 2.704730 2.735678 2.158687 39 H 8.137433 6.859310 5.045370 4.639825 3.394118 40 H 6.934153 6.174696 5.898707 4.612131 3.394926 41 H 4.461772 3.764199 4.055198 2.659209 2.141463 42 H 2.690030 3.883689 6.084165 5.897227 7.090285 43 H 2.824691 3.557195 5.283769 5.475853 6.797069 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381501 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433707 13.669891 13.855809 12.831343 11.510483 33 H 9.619305 10.968796 11.509257 10.800013 9.427967 34 H 8.924535 10.201569 10.579957 9.758796 8.417814 35 H 11.140975 12.162610 12.076066 10.946869 9.806294 36 H 6.237844 7.306336 7.293499 6.203944 4.908274 37 H 2.876026 4.206238 5.250976 5.289527 4.302835 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288229 9.436560 9.547713 8.533209 7.248833 43 H 7.799596 9.052605 9.415952 8.609927 7.284282 31 32 33 34 35 31 C 0.000000 32 H 15.207854 0.000000 33 H 12.928812 4.153570 0.000000 34 H 11.964324 4.994228 3.572078 0.000000 35 H 13.280476 5.614158 7.027090 4.251232 0.000000 36 H 8.608951 6.639791 5.408614 4.507400 5.821527 37 H 6.581283 10.686171 7.341753 6.964656 10.052455 38 H 4.567735 12.459286 9.360130 8.835123 11.415561 39 H 2.664615 14.568423 11.695903 11.010598 13.124810 40 H 2.667203 13.149481 11.415267 10.275587 11.068278 41 H 4.584696 10.739303 8.978308 7.870140 8.950773 42 H 10.869886 4.577122 3.827890 4.524858 6.133985 43 H 10.791521 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589912 2.204809 0.000000 39 H 8.304151 4.648185 2.447511 0.000000 40 H 6.526460 6.310843 4.945002 4.290606 0.000000 41 H 4.100059 4.783136 4.286676 4.943769 2.473746 42 H 2.673122 7.055217 8.455038 10.365365 8.872137 43 H 3.378779 6.106327 7.748872 9.869324 9.142175 41 42 43 41 H 0.000000 42 H 6.512735 0.000000 43 H 6.771168 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356218 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708111896 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7355989988 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= -0.000039 0.000022 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3458 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2905 961. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 A.U. after 5 cycles NFock= 5 Conv=0.56D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000514 -0.000000127 -0.000000315 2 9 -0.000001750 0.000001565 0.000000673 3 9 0.000000245 -0.000000040 0.000000077 4 8 -0.000001148 0.000000067 -0.000000438 5 1 -0.000001243 0.000000362 -0.000000156 6 7 -0.000002097 -0.000000192 -0.000001008 7 7 -0.000001081 -0.000000320 -0.000000701 8 7 -0.000001173 -0.000000401 -0.000000841 9 7 0.000000599 -0.000000163 0.000000129 10 7 0.000003291 -0.000000420 0.000000913 11 6 -0.000001692 -0.000000240 -0.000000820 12 6 -0.000001796 -0.000000342 -0.000000978 13 6 -0.000000649 -0.000000514 -0.000000714 14 6 -0.000000651 -0.000000072 -0.000000322 15 6 -0.000000659 0.000000384 0.000000098 16 6 -0.000001169 0.000000795 0.000000260 17 6 -0.000001215 0.000001209 0.000000575 18 6 -0.000000759 0.000001201 0.000000740 19 6 -0.000000259 0.000000846 0.000000577 20 6 -0.000000180 0.000000384 0.000000299 21 6 -0.000000044 -0.000000062 -0.000000100 22 6 0.000000019 -0.000000182 -0.000000093 23 6 0.000000004 -0.000000205 -0.000000180 24 6 0.000000637 -0.000000203 0.000000042 25 6 0.000001158 -0.000000256 0.000000216 26 6 0.000001186 -0.000000331 0.000000175 27 6 0.000001720 -0.000000405 0.000000338 28 6 0.000002269 -0.000000340 0.000000592 29 6 0.000002280 -0.000000255 0.000000639 30 6 0.000001718 -0.000000233 0.000000464 31 6 0.000002833 -0.000000364 0.000000808 32 1 -0.000001769 -0.000000116 -0.000000784 33 1 -0.000001956 -0.000000383 -0.000001099 34 1 -0.000001582 0.000000815 0.000000087 35 1 -0.000000767 0.000001548 0.000001035 36 1 0.000000366 -0.000000130 0.000000034 37 1 -0.000000111 -0.000000216 -0.000000253 38 1 0.000000759 -0.000000353 -0.000000007 39 1 0.000001734 -0.000000432 0.000000307 40 1 0.000002685 -0.000000233 0.000000839 41 1 0.000001711 -0.000000167 0.000000525 42 1 -0.000000243 -0.000000651 -0.000000656 43 1 -0.000000706 -0.000000825 -0.000000975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003291 RMS 0.000000947 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 82 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 82 DE= 2.05D-11 DEPred=-4.45D-12 R=-4.60D+00 Trust test=-4.60D+00 RLast= 8.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00103 0.00373 0.00544 0.00637 0.01113 Eigenvalues --- 0.01185 0.01370 0.01512 0.01610 0.01840 Eigenvalues --- 0.01848 0.01879 0.01945 0.02071 0.02119 Eigenvalues --- 0.02121 0.02155 0.02183 0.02188 0.02224 Eigenvalues --- 0.02227 0.02236 0.02252 0.02254 0.02261 Eigenvalues --- 0.02307 0.02363 0.02471 0.02491 0.02523 Eigenvalues --- 0.02637 0.03563 0.03674 0.04749 0.05361 Eigenvalues --- 0.05567 0.06449 0.06498 0.07052 0.07486 Eigenvalues --- 0.07941 0.08219 0.09275 0.12134 0.12805 Eigenvalues --- 0.15453 0.15662 0.15891 0.15981 0.15987 Eigenvalues --- 0.16002 0.16010 0.16024 0.16052 0.16133 Eigenvalues --- 0.16147 0.16753 0.19835 0.21813 0.22051 Eigenvalues --- 0.22677 0.23020 0.23355 0.23628 0.23739 Eigenvalues --- 0.23967 0.24303 0.24847 0.24934 0.25022 Eigenvalues --- 0.25233 0.25776 0.25830 0.26074 0.26967 Eigenvalues --- 0.28221 0.29481 0.33103 0.33763 0.34857 Eigenvalues --- 0.34895 0.35411 0.35517 0.35805 0.35864 Eigenvalues --- 0.35877 0.35913 0.35954 0.36095 0.36248 Eigenvalues --- 0.36364 0.36471 0.37026 0.38711 0.40811 Eigenvalues --- 0.41194 0.41514 0.42295 0.42346 0.42980 Eigenvalues --- 0.43942 0.45212 0.45247 0.46249 0.46597 Eigenvalues --- 0.46987 0.47269 0.47449 0.48407 0.50009 Eigenvalues --- 0.50302 0.52127 0.52408 0.52643 0.53702 Eigenvalues --- 0.54359 0.54678 0.55624 0.56849 0.57303 Eigenvalues --- 0.60976 0.67367 1.28763 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-3.68916023D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02802994D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002463 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 -0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 -0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 -0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 -0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 -0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 -0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 -0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 -0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 -0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 -0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 -0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 -0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 -0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 -0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 -0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85222 -0.00000 0.00000 -0.00000 -0.00000 -2.85223 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09301 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90183 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 -0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00000 -0.00000 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07766 -0.00000 0.00000 -0.00004 -0.00004 -3.07770 D80 0.06461 -0.00000 0.00000 -0.00004 -0.00004 0.06458 D81 0.07535 -0.00000 0.00000 -0.00004 -0.00004 0.07531 D82 -3.06556 -0.00000 0.00000 -0.00004 -0.00004 -3.06560 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00000 -0.00000 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 -0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.631982D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233980 5.336064 7.763115 2 9 0 -0.209404 7.358268 1.454108 3 9 0 3.029548 10.099841 4.840812 4 8 0 2.783136 5.893664 5.091164 5 1 0 1.838050 5.707569 5.036013 6 7 0 4.851968 6.240116 1.504166 7 7 0 4.808761 8.241240 2.550049 8 7 0 4.710840 7.232909 3.444442 9 7 0 1.916311 7.709220 8.767771 10 7 0 -0.156717 9.187810 15.911223 11 6 0 4.895023 7.593334 1.406763 12 6 0 4.725923 6.052027 2.801494 13 6 0 4.463371 7.507984 4.834620 14 6 0 2.973946 7.286569 5.178664 15 6 0 2.074389 8.054478 4.161653 16 6 0 1.282075 7.344780 3.260265 17 6 0 0.549351 8.050801 2.323643 18 6 0 0.525395 9.443960 2.303934 19 6 0 1.347033 10.131584 3.171369 20 6 0 2.119878 9.440129 4.055791 21 6 0 2.621986 7.813804 6.505054 22 6 0 2.249860 7.098282 7.625131 23 6 0 1.780212 5.496556 9.376804 24 6 0 1.658579 6.838349 9.749277 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069384 6.441028 12.146908 27 6 0 0.701800 6.917129 13.391354 28 6 0 0.532258 8.290732 13.584710 29 6 0 0.734613 9.179572 12.524848 30 6 0 1.101637 8.693342 11.284921 31 6 0 0.152068 8.786248 14.868938 32 1 0 4.999116 8.114562 0.469851 33 1 0 4.645946 5.110884 3.316837 34 1 0 1.267084 6.266242 3.226290 35 1 0 -0.180101 9.936445 1.642546 36 1 0 2.637968 8.887359 6.627330 37 1 0 1.614066 4.623521 9.985538 38 1 0 1.201873 5.376797 12.016263 39 1 0 0.546990 6.233939 14.213248 40 1 0 0.602802 10.240440 12.678930 41 1 0 1.259909 9.370019 10.458571 42 1 0 4.745250 8.537400 5.020324 43 1 0 5.057016 6.840065 5.455604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061375 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443751 4.555198 0.964812 0.000000 6 N 6.844385 5.183652 5.417739 4.155315 4.673462 7 N 6.499662 5.211785 3.444937 4.008931 4.628674 8 N 5.327645 5.309044 3.604982 2.867283 3.621144 9 N 2.596559 7.624401 4.730261 4.191070 4.235416 10 N 9.324325 14.572515 11.555868 11.686224 11.591435 11 C 7.251181 5.110055 4.642765 4.574248 5.106138 12 C 5.598221 5.280073 4.839556 3.007007 3.667634 13 C 4.273583 5.769325 2.962028 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408633 1.950346 15 C 4.515061 3.609878 2.357350 2.456711 2.515620 16 C 5.021625 2.342412 3.625211 2.776889 2.478477 17 C 6.308378 1.345883 4.084860 4.159592 3.808993 18 C 7.042495 2.369018 3.624460 5.046845 4.811230 19 C 6.698345 3.614244 2.370423 4.869083 4.825961 20 C 5.531783 4.065520 1.370758 3.753574 3.869401 21 C 2.805791 5.808299 2.856881 2.389977 2.684933 22 C 1.767684 6.648089 4.167697 2.855955 2.967693 23 C 1.683940 8.378166 6.582271 4.419306 4.346302 24 C 2.555932 8.518774 6.050613 4.884166 4.850334 25 C 3.983919 9.739920 7.053200 6.339976 6.281831 26 C 4.668498 10.807988 8.402868 7.281489 7.189829 27 C 6.043543 11.980098 9.415935 8.618155 8.518558 28 C 6.746620 12.188973 9.271735 9.107838 9.025411 29 C 6.300378 11.259201 8.072052 8.381724 8.327967 30 C 4.995661 10.007304 6.871799 7.002018 6.964625 31 C 8.168895 13.495461 10.515166 10.530642 10.440652 32 H 8.279961 5.354384 5.189011 5.585651 6.052751 33 H 5.063366 5.665238 5.461221 2.689059 3.346024 34 H 4.731057 2.552091 4.517681 2.432074 1.978185 35 H 8.028241 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142712 7.646036 5.189883 5.071797 38 H 4.376776 10.838683 8.782632 7.122116 7.016981 39 H 6.727282 12.830897 10.437952 9.398328 9.282540 40 H 7.132944 11.617368 8.206397 9.012354 8.971452 41 H 4.948443 9.342719 5.934937 6.573761 6.569013 42 H 4.906927 6.217463 2.327462 3.293060 4.057093 43 H 3.944130 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799755 14.336608 13 C 3.584748 2.424092 1.438577 4.690169 12.118505 14 C 4.257224 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179455 2.853111 4.621743 12.013104 16 C 4.128959 3.707500 3.435530 5.555869 12.865210 17 C 4.739476 4.269672 4.386699 6.596365 13.653339 18 C 5.442745 4.455820 4.869030 6.835580 13.626782 19 C 5.496148 3.992868 4.448829 6.124674 12.862965 20 C 4.920892 3.306763 3.458128 5.023966 12.074677 21 C 5.697208 4.539465 3.750746 2.372510 9.903793 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483336 7.956757 6.840791 2.298984 7.750851 24 C 8.862137 7.982521 7.015905 1.337236 6.839945 25 C 10.280803 9.280531 8.375349 2.432201 5.372172 26 C 11.296737 10.455783 9.466795 3.707313 4.818527 27 C 12.609023 11.668517 10.729081 4.845613 3.498969 28 C 12.992476 11.834469 11.018374 5.045460 2.586909 29 C 12.126353 10.815533 10.102161 4.204043 3.501724 30 C 10.758552 9.499745 8.753989 2.822806 4.819816 31 C 14.394060 13.180927 12.398160 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314732 33 H 2.145550 3.227011 2.126848 6.626834 14.082097 34 H 3.977158 4.111130 3.583503 5.762958 13.094667 35 H 6.245295 5.346589 5.871732 7.753986 14.288322 36 H 6.177095 4.664122 4.143041 2.547604 9.700062 37 H 9.221228 8.864562 7.693169 3.331043 7.686491 38 H 11.161213 10.527292 9.446381 4.062428 5.616076 39 H 13.418406 12.578639 11.588908 5.805577 3.479034 40 H 12.606877 11.148144 10.544999 4.840408 3.483191 41 H 10.143005 8.741465 8.103961 2.459253 5.636616 42 H 4.201460 2.488776 2.046042 4.767822 11.960936 43 H 4.001980 3.235301 2.078205 4.646494 11.917000 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706990 3.553291 2.558529 1.394249 17 C 4.464841 4.654803 4.681796 3.822807 2.388312 18 C 4.829429 5.421920 5.065573 4.349001 2.789473 19 C 4.705823 5.310037 4.400141 3.843200 2.413313 20 C 4.257866 4.454656 3.135557 2.574509 1.390433 21 C 5.586400 4.609421 2.504910 1.470089 2.418535 22 C 6.775696 5.522048 3.585308 2.558310 3.597329 23 C 8.810225 7.226373 5.645938 4.717364 5.816124 24 C 8.980095 7.635352 5.698169 4.777196 5.733534 25 C 10.333737 9.060110 7.016695 6.142638 7.003921 26 C 11.459234 10.042827 8.131857 7.273151 8.208383 27 C 12.714983 11.361651 9.365694 8.529209 9.400263 28 C 12.954631 11.784582 9.624469 8.810890 9.551334 29 C 11.976518 10.966117 8.708470 7.909772 8.544230 30 C 10.638505 9.595860 7.369715 6.539948 7.217710 31 C 14.323017 13.191638 10.995855 10.203600 10.903062 32 H 1.077182 3.124939 4.439164 5.192284 4.710313 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270104 3.491405 3.787467 2.786791 2.173575 35 H 5.594876 6.364034 6.135845 5.428995 3.869163 36 H 5.832934 5.199586 2.906644 2.184959 2.662870 37 H 9.652971 7.958315 6.555198 5.661019 6.775028 38 H 11.450497 9.888723 8.170393 7.317119 8.344229 39 H 13.592623 12.154206 10.243041 9.413918 10.328692 40 H 12.348768 11.493767 9.159886 8.402480 8.915605 41 H 9.914933 9.036214 6.734847 5.929259 6.484228 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541750 4.672920 4.970162 4.255709 2.982605 22 C 4.477658 5.648433 6.065568 5.463699 4.270986 23 C 6.409065 7.601728 8.196466 7.757484 6.631766 24 C 6.519625 7.605293 7.969093 7.362835 6.276770 25 C 7.820443 8.817035 9.060650 8.394185 7.386406 26 C 8.935011 9.967866 10.305225 9.708636 8.692774 27 C 10.156700 11.126665 11.373076 10.732993 9.773904 28 C 10.394768 11.263636 11.339571 10.606143 9.728409 29 C 9.460374 10.265137 10.226473 9.421728 8.585556 30 C 8.139181 9.001243 9.030703 8.243694 7.338585 31 C 11.752278 12.573112 12.587743 11.835160 11.010176 32 H 4.711197 4.820895 5.014514 4.970341 4.786033 33 H 4.038455 5.139225 6.064690 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893363 2.680818 37 H 7.262559 8.460762 9.133941 8.766012 7.656204 38 H 8.974791 10.075860 10.551245 10.042969 8.984571 39 H 11.033683 12.027623 12.334361 11.736900 10.766966 40 H 9.877121 10.584392 10.405812 9.537267 8.792073 41 H 7.477813 8.271777 8.187984 7.327407 6.460655 42 H 4.063709 5.011431 5.099785 4.184249 2.939017 43 H 4.395956 5.620863 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719320 3.011774 2.500730 1.397178 27 C 7.205017 5.973160 4.392905 3.766477 2.413976 28 C 7.397023 6.315748 5.203007 4.253064 2.785265 29 C 6.454876 5.534887 4.956618 3.746843 2.414286 30 C 5.092365 4.154118 3.784285 2.471717 1.397916 31 C 8.775004 7.728047 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825941 9.944631 11.274392 33 H 4.644019 5.315296 6.714490 7.299643 8.749060 34 H 3.870529 4.583442 6.219690 6.559721 7.924873 35 H 6.000106 7.053453 9.130947 8.871191 9.900861 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827792 3.478534 1.077196 2.227838 2.931297 38 H 6.191054 4.831545 2.704729 2.735678 2.158688 39 H 8.137435 6.859311 5.045370 4.639825 3.394118 40 H 6.934149 6.174694 5.898709 4.612131 3.394926 41 H 4.461766 3.764197 4.055200 2.659209 2.141463 42 H 2.690030 3.883690 6.084167 5.897229 7.090287 43 H 2.824692 3.557197 5.283774 5.475857 6.797074 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433712 13.669895 13.855807 12.831337 11.510477 33 H 9.619316 10.968806 11.509260 10.800010 9.427963 34 H 8.924520 10.201555 10.579952 9.758801 8.417821 35 H 11.140951 12.162586 12.076055 10.946874 9.806302 36 H 6.237847 7.306338 7.293498 6.203939 4.908269 37 H 2.876027 4.206239 5.250979 5.289531 4.302838 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288243 9.436573 9.547714 8.533198 7.248821 43 H 7.799615 9.052623 9.415956 8.609917 7.284271 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928816 4.153570 0.000000 34 H 11.964320 4.994228 3.572080 0.000000 35 H 13.280465 5.614157 7.027091 4.251232 0.000000 36 H 8.608950 6.639789 5.408614 4.507400 5.821526 37 H 6.581286 10.686171 7.341757 6.964651 10.052448 38 H 4.567735 12.459296 9.360147 8.835100 11.415526 39 H 2.664615 14.568430 11.695917 11.010578 13.124777 40 H 2.667203 13.149470 11.415259 10.275599 11.068294 41 H 4.584696 10.739292 8.978299 7.870157 8.950797 42 H 10.869887 4.577123 3.827890 4.524860 6.133987 43 H 10.791525 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589917 2.204806 0.000000 39 H 8.304154 4.648186 2.447511 0.000000 40 H 6.526453 6.310847 4.945001 4.290606 0.000000 41 H 4.100050 4.783140 4.286676 4.943769 2.473745 42 H 2.673121 7.055219 8.455063 10.365383 8.872117 43 H 3.378780 6.106331 7.748905 9.869350 9.142156 41 42 43 41 H 0.000000 42 H 6.512710 0.000000 43 H 6.771143 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356216 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709505966 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357384048 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= 0.000036 -0.000021 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 632. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2872 2707. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 632. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3194 998. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000556 -0.000000163 -0.000000355 2 9 -0.000001723 0.000001602 0.000000710 3 9 0.000000262 -0.000000001 0.000000085 4 8 -0.000001146 0.000000004 -0.000000406 5 1 -0.000001218 0.000000378 -0.000000155 6 7 -0.000002145 -0.000000224 -0.000000984 7 7 -0.000001120 -0.000000339 -0.000000722 8 7 -0.000001170 -0.000000436 -0.000000793 9 7 0.000000606 -0.000000174 0.000000068 10 7 0.000003290 -0.000000412 0.000000930 11 6 -0.000001625 -0.000000186 -0.000000827 12 6 -0.000001777 -0.000000338 -0.000001016 13 6 -0.000000651 -0.000000533 -0.000000715 14 6 -0.000000613 -0.000000041 -0.000000265 15 6 -0.000000688 0.000000440 0.000000072 16 6 -0.000001220 0.000000816 0.000000209 17 6 -0.000001238 0.000001180 0.000000530 18 6 -0.000000731 0.000001210 0.000000761 19 6 -0.000000220 0.000000750 0.000000613 20 6 -0.000000247 0.000000429 0.000000240 21 6 -0.000000045 -0.000000138 -0.000000093 22 6 0.000000078 -0.000000075 -0.000000103 23 6 0.000000022 -0.000000197 -0.000000147 24 6 0.000000562 -0.000000216 0.000000042 25 6 0.000001182 -0.000000264 0.000000254 26 6 0.000001185 -0.000000328 0.000000179 27 6 0.000001742 -0.000000352 0.000000359 28 6 0.000002269 -0.000000336 0.000000592 29 6 0.000002246 -0.000000277 0.000000654 30 6 0.000001710 -0.000000212 0.000000487 31 6 0.000002843 -0.000000397 0.000000747 32 1 -0.000001768 -0.000000115 -0.000000789 33 1 -0.000001964 -0.000000379 -0.000001088 34 1 -0.000001579 0.000000826 0.000000095 35 1 -0.000000773 0.000001543 0.000001028 36 1 0.000000374 -0.000000129 0.000000030 37 1 -0.000000109 -0.000000237 -0.000000226 38 1 0.000000783 -0.000000367 -0.000000014 39 1 0.000001744 -0.000000428 0.000000304 40 1 0.000002678 -0.000000247 0.000000834 41 1 0.000001694 -0.000000170 0.000000511 42 1 -0.000000238 -0.000000649 -0.000000650 43 1 -0.000000705 -0.000000812 -0.000000985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003290 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000015 Search for a local minimum. Step number 83 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 83 DE= -4.14D-11 DEPred=-3.63D-12 R= 1.14D+01 Trust test= 1.14D+01 RLast= 7.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00105 0.00379 0.00544 0.00637 0.01109 Eigenvalues --- 0.01184 0.01367 0.01513 0.01610 0.01840 Eigenvalues --- 0.01853 0.01880 0.01937 0.02072 0.02119 Eigenvalues --- 0.02122 0.02157 0.02183 0.02188 0.02224 Eigenvalues --- 0.02227 0.02237 0.02251 0.02254 0.02261 Eigenvalues --- 0.02308 0.02363 0.02471 0.02491 0.02523 Eigenvalues --- 0.02637 0.03563 0.03672 0.04752 0.05362 Eigenvalues --- 0.05567 0.06447 0.06499 0.07052 0.07484 Eigenvalues --- 0.07942 0.08220 0.09274 0.12138 0.12806 Eigenvalues --- 0.15454 0.15659 0.15889 0.15981 0.15987 Eigenvalues --- 0.16002 0.16009 0.16024 0.16051 0.16133 Eigenvalues --- 0.16147 0.16747 0.19827 0.21800 0.22051 Eigenvalues --- 0.22671 0.23020 0.23350 0.23626 0.23737 Eigenvalues --- 0.23967 0.24305 0.24848 0.24934 0.25022 Eigenvalues --- 0.25232 0.25780 0.25831 0.26076 0.26975 Eigenvalues --- 0.28227 0.29476 0.33104 0.33770 0.34855 Eigenvalues --- 0.34895 0.35409 0.35517 0.35805 0.35864 Eigenvalues --- 0.35877 0.35912 0.35954 0.36095 0.36249 Eigenvalues --- 0.36364 0.36472 0.37025 0.38688 0.40814 Eigenvalues --- 0.41188 0.41491 0.42299 0.42351 0.42980 Eigenvalues --- 0.43939 0.45212 0.45242 0.46249 0.46595 Eigenvalues --- 0.46987 0.47269 0.47451 0.48410 0.50010 Eigenvalues --- 0.50307 0.52126 0.52411 0.52643 0.53699 Eigenvalues --- 0.54357 0.54676 0.55618 0.56855 0.57308 Eigenvalues --- 0.60972 0.67349 1.28761 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-4.69464417D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04751351D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002679 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91886 -0.00000 0.00000 0.00000 0.00000 2.91886 R19 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 -0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 -0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 -0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 -0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 -0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13431 D5 -2.85223 0.00000 0.00000 0.00000 0.00000 -2.85222 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09301 D46 -3.03093 0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90183 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00000 0.00000 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07770 0.00000 0.00000 0.00004 0.00004 -3.07765 D80 0.06458 0.00000 0.00000 0.00004 0.00004 0.06462 D81 0.07531 0.00000 0.00000 0.00004 0.00004 0.07535 D82 -3.06560 0.00000 0.00000 0.00004 0.00004 -3.06556 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 -0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.494595D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233965 5.336064 7.763113 2 9 0 -0.209399 7.358289 1.454099 3 9 0 3.029559 10.099840 4.840815 4 8 0 2.783124 5.893664 5.091162 5 1 0 1.838036 5.707574 5.036009 6 7 0 4.851964 6.240106 1.504169 7 7 0 4.808768 8.241229 2.550053 8 7 0 4.710838 7.232898 3.444445 9 7 0 1.916307 7.709221 8.767770 10 7 0 -0.156710 9.187806 15.911228 11 6 0 4.895029 7.593323 1.406767 12 6 0 4.725915 6.052017 2.801496 13 6 0 4.463368 7.507975 4.834623 14 6 0 2.973941 7.286568 5.178663 15 6 0 2.074390 8.054483 4.161651 16 6 0 1.282075 7.344791 3.260261 17 6 0 0.549358 8.050816 2.323637 18 6 0 0.525410 9.443976 2.303929 19 6 0 1.347050 10.131594 3.171367 20 6 0 2.119888 9.440134 4.055791 21 6 0 2.621982 7.813804 6.505053 22 6 0 2.249852 7.098283 7.625129 23 6 0 1.780201 5.496557 9.376802 24 6 0 1.658574 6.838350 9.749277 25 6 0 1.271825 7.320941 11.080665 26 6 0 1.069430 6.441031 12.146920 27 6 0 0.701848 6.917131 13.391367 28 6 0 0.532261 8.290730 13.584712 29 6 0 0.734568 9.179568 12.524839 30 6 0 1.101590 8.693338 11.284911 31 6 0 0.152074 8.786245 14.868942 32 1 0 4.999129 8.114551 0.469855 33 1 0 4.645930 5.110874 3.316838 34 1 0 1.267078 6.266253 3.226285 35 1 0 -0.180081 9.936465 1.642539 36 1 0 2.637969 8.887359 6.627331 37 1 0 1.614048 4.623523 9.985536 38 1 0 1.201958 5.376804 12.016283 39 1 0 0.547076 6.233944 14.213270 40 1 0 0.602722 10.240432 12.678913 41 1 0 1.259826 9.370013 10.458552 42 1 0 4.745253 8.537389 5.020327 43 1 0 5.057008 6.840052 5.455607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061379 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780625 4.443752 4.555198 0.964812 0.000000 6 N 6.844383 5.183650 5.417741 4.155315 4.673462 7 N 6.499661 5.211784 3.444940 4.008932 4.628675 8 N 5.327643 5.309042 3.604984 2.867283 3.621144 9 N 2.596559 7.624406 4.730261 4.191070 4.235417 10 N 9.324324 14.572525 11.555871 11.686223 11.591437 11 C 7.251180 5.110055 4.642768 4.574249 5.106139 12 C 5.598218 5.280071 4.839558 3.007006 3.667633 13 C 4.273581 5.769324 2.962029 2.344149 3.189728 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515063 3.609878 2.357350 2.456711 2.515620 16 C 5.021629 2.342412 3.625211 2.776890 2.478478 17 C 6.308382 1.345883 4.084861 4.159593 3.808994 18 C 7.042498 2.369018 3.624460 5.046846 4.811231 19 C 6.698348 3.614244 2.370423 4.869083 4.825962 20 C 5.531784 4.065520 1.370758 3.753575 3.869401 21 C 2.805792 5.808300 2.856881 2.389977 2.684933 22 C 1.767684 6.648093 4.167697 2.855954 2.967694 23 C 1.683940 8.378173 6.582271 4.419305 4.346304 24 C 2.555932 8.518781 6.050613 4.884166 4.850335 25 C 3.983919 9.739928 7.053201 6.339976 6.281832 26 C 4.668497 10.808015 8.402866 7.281489 7.189838 27 C 6.043542 11.980123 9.415934 8.618155 8.518565 28 C 6.746619 12.188982 9.271737 9.107837 9.025412 29 C 6.300377 11.259192 8.072057 8.381724 8.327962 30 C 4.995661 10.007293 6.871803 7.002018 6.964618 31 C 8.168894 13.495471 10.515169 10.530642 10.440653 32 H 8.279960 5.354384 5.189015 5.585651 6.052752 33 H 5.063363 5.665235 5.461222 2.689058 3.346022 34 H 4.731060 2.552091 4.517681 2.432074 1.978185 35 H 8.028246 2.585220 4.534032 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142720 7.646037 5.189884 5.071800 38 H 4.376775 10.838724 8.782627 7.122116 7.016996 39 H 6.727282 12.830934 10.437950 9.398328 9.282552 40 H 7.132943 11.617347 8.206405 9.012353 8.971442 41 H 4.948443 9.342689 5.934945 6.573759 6.569000 42 H 4.906926 6.217462 2.327463 3.293061 4.057093 43 H 3.944127 6.634431 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441562 12 C 1.316937 2.205162 1.344653 6.799754 14.336606 13 C 3.584748 2.424092 1.438577 4.690167 12.118503 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179457 2.853111 4.621745 12.013109 16 C 4.128958 3.707501 3.435529 5.555873 12.865216 17 C 4.739475 4.269672 4.386698 6.596370 13.653347 18 C 5.442745 4.455820 4.869030 6.835584 13.626792 19 C 5.496149 3.992869 4.448829 6.124678 12.862973 20 C 4.920893 3.306765 3.458129 5.023968 12.074682 21 C 5.697209 4.539466 3.750746 2.372510 9.903794 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483333 7.956755 6.840788 2.298984 7.750849 24 C 8.862135 7.982520 7.015903 1.337236 6.839944 25 C 10.280802 9.280531 8.375347 2.432201 5.372172 26 C 11.296729 10.455775 9.466784 3.707312 4.818527 27 C 12.609016 11.668510 10.729071 4.845613 3.498969 28 C 12.992475 11.834470 11.018373 5.045460 2.586909 29 C 12.126357 10.815542 10.102168 4.204045 3.501724 30 C 10.758557 9.499753 8.753997 2.822808 4.819816 31 C 14.394059 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861348 16.314734 33 H 2.145550 3.227011 2.126848 6.626832 14.082094 34 H 3.977156 4.111129 3.583501 5.762961 13.094672 35 H 6.245294 5.346589 5.871731 7.753991 14.288335 36 H 6.177095 4.664124 4.143041 2.547604 9.700064 37 H 9.221227 8.864561 7.693167 3.331043 7.686488 38 H 11.161200 10.527275 9.446361 4.062425 5.616076 39 H 13.418396 12.578627 11.588893 5.805576 3.479034 40 H 12.606886 11.148159 10.545012 4.840410 3.483190 41 H 10.143015 8.741482 8.103977 2.459256 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960936 43 H 4.001980 3.235300 2.078205 4.646491 11.916996 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244041 3.200696 1.544597 0.000000 15 C 3.969642 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706989 3.553290 2.558529 1.394249 17 C 4.464841 4.654802 4.681795 3.822807 2.388312 18 C 4.829429 5.421919 5.065573 4.349001 2.789473 19 C 4.705825 5.310036 4.400141 3.843200 2.413313 20 C 4.257868 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522047 3.585307 2.558310 3.597331 23 C 8.810224 7.226370 5.645935 4.717364 5.816127 24 C 8.980095 7.635349 5.698166 4.777196 5.733537 25 C 10.333737 9.060108 7.016693 6.142638 7.003924 26 C 11.459227 10.042817 8.131844 7.273149 8.208392 27 C 12.714977 11.361642 9.365682 8.529208 9.400271 28 C 12.954631 11.784580 9.624467 8.810891 9.551338 29 C 11.976524 10.966122 8.708478 7.909774 8.544229 30 C 10.638512 9.595865 7.369725 6.539951 7.217708 31 C 14.323018 13.191636 10.995853 10.203600 10.903066 32 H 1.077182 3.124939 4.439164 5.192285 4.710315 33 H 3.142129 1.075976 2.843078 3.315959 3.998919 34 H 4.270103 3.491403 3.787466 2.786791 2.173575 35 H 5.594876 6.364033 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906645 2.184959 2.662871 37 H 9.652970 7.958313 6.555196 5.661019 6.775030 38 H 11.450483 9.888705 8.170369 7.317114 8.344240 39 H 13.592614 12.154192 10.243024 9.413916 10.328703 40 H 12.348780 11.493777 9.159902 8.402484 8.915600 41 H 9.914945 9.036226 6.734868 5.929263 6.484219 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672921 4.970163 4.255710 2.982605 22 C 4.477660 5.648436 6.065571 5.463701 4.270988 23 C 6.409070 7.601734 8.196471 7.757488 6.631768 24 C 6.519629 7.605298 7.969099 7.362840 6.276773 25 C 7.820448 8.817042 9.060657 8.394190 7.386410 26 C 8.935027 9.967887 10.305246 9.708650 8.692782 27 C 10.156715 11.126686 11.373097 10.733008 9.773912 28 C 10.394774 11.263644 11.339580 10.606150 9.728413 29 C 9.460369 10.265131 10.226468 9.421727 8.585556 30 C 8.139175 9.001234 9.030696 8.243690 7.338583 31 C 11.752283 12.573121 12.587753 11.835168 11.010181 32 H 4.711198 4.820895 5.014515 4.970343 4.786035 33 H 4.038453 5.139223 6.064688 6.009276 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262564 8.460769 9.133947 8.766016 7.656206 38 H 8.974816 10.075893 10.551276 10.042989 8.984580 39 H 11.033704 12.027652 12.334390 11.736919 10.766977 40 H 9.877108 10.584376 10.405797 9.537259 8.792071 41 H 7.477795 8.271753 8.187961 7.327393 6.460648 42 H 4.063708 5.011430 5.099783 4.184248 2.939016 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547542 1.468014 0.000000 26 C 6.010456 4.719319 3.011774 2.500729 1.397178 27 C 7.205016 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203005 4.253064 2.785264 29 C 6.454879 5.534888 4.956617 3.746843 2.414286 30 C 5.092368 4.154119 3.784283 2.471717 1.397916 31 C 8.775005 7.728047 6.605788 5.681092 4.213312 32 H 6.493450 7.732353 9.825941 9.944631 11.274392 33 H 4.644018 5.315294 6.714486 7.299639 8.749056 34 H 3.870530 4.583444 6.219694 6.559725 7.924878 35 H 6.000108 7.053456 9.130954 8.871199 9.900870 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931295 38 H 6.191049 4.831543 2.704730 2.735677 2.158687 39 H 8.137432 6.859310 5.045370 4.639825 3.394118 40 H 6.934153 6.174696 5.898707 4.612131 3.394926 41 H 4.461772 3.764199 4.055198 2.659209 2.141463 42 H 2.690030 3.883689 6.084165 5.897227 7.090285 43 H 2.824691 3.557195 5.283769 5.475852 6.797069 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433707 13.669891 13.855809 12.831344 11.510484 33 H 9.619304 10.968795 11.509257 10.800013 9.427967 34 H 8.924537 10.201570 10.579957 9.758795 8.417813 35 H 11.140976 12.162612 12.076066 10.946868 9.806293 36 H 6.237844 7.306336 7.293499 6.203944 4.908274 37 H 2.876026 4.206238 5.250976 5.289526 4.302835 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288227 9.436559 9.547713 8.533210 7.248834 43 H 7.799594 9.052604 9.415952 8.609928 7.284283 31 32 33 34 35 31 C 0.000000 32 H 15.207854 0.000000 33 H 12.928812 4.153570 0.000000 34 H 11.964324 4.994228 3.572078 0.000000 35 H 13.280476 5.614158 7.027090 4.251232 0.000000 36 H 8.608952 6.639791 5.408614 4.507400 5.821527 37 H 6.581282 10.686171 7.341753 6.964656 10.052455 38 H 4.567735 12.459285 9.360128 8.835125 11.415564 39 H 2.664615 14.568423 11.695902 11.010600 13.124813 40 H 2.667203 13.149482 11.415268 10.275585 11.068275 41 H 4.584696 10.739304 8.978309 7.870138 8.950770 42 H 10.869886 4.577122 3.827890 4.524858 6.133985 43 H 10.791521 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589911 2.204810 0.000000 39 H 8.304151 4.648185 2.447511 0.000000 40 H 6.526460 6.310842 4.945002 4.290606 0.000000 41 H 4.100060 4.783136 4.286676 4.943769 2.473746 42 H 2.673122 7.055217 8.455036 10.365363 8.872139 43 H 3.378780 6.106327 7.748869 9.869322 9.142177 41 42 43 41 H 0.000000 42 H 6.512737 0.000000 43 H 6.771171 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356218 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708071134 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7355949227 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2051 648. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 889 529. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000514 -0.000000126 -0.000000318 2 9 -0.000001749 0.000001564 0.000000674 3 9 0.000000260 -0.000000028 0.000000090 4 8 -0.000001147 0.000000070 -0.000000438 5 1 -0.000001244 0.000000361 -0.000000156 6 7 -0.000002098 -0.000000193 -0.000001008 7 7 -0.000001083 -0.000000322 -0.000000698 8 7 -0.000001170 -0.000000396 -0.000000841 9 7 0.000000600 -0.000000162 0.000000122 10 7 0.000003291 -0.000000422 0.000000910 11 6 -0.000001690 -0.000000241 -0.000000818 12 6 -0.000001796 -0.000000342 -0.000000981 13 6 -0.000000651 -0.000000514 -0.000000718 14 6 -0.000000651 -0.000000066 -0.000000323 15 6 -0.000000660 0.000000371 0.000000097 16 6 -0.000001166 0.000000797 0.000000262 17 6 -0.000001212 0.000001222 0.000000577 18 6 -0.000000760 0.000001200 0.000000742 19 6 -0.000000269 0.000000843 0.000000564 20 6 -0.000000195 0.000000371 0.000000288 21 6 -0.000000045 -0.000000067 -0.000000098 22 6 0.000000017 -0.000000179 -0.000000087 23 6 0.000000006 -0.000000211 -0.000000178 24 6 0.000000638 -0.000000201 0.000000035 25 6 0.000001157 -0.000000256 0.000000219 26 6 0.000001184 -0.000000334 0.000000179 27 6 0.000001718 -0.000000404 0.000000338 28 6 0.000002268 -0.000000339 0.000000595 29 6 0.000002281 -0.000000255 0.000000640 30 6 0.000001719 -0.000000228 0.000000462 31 6 0.000002834 -0.000000363 0.000000809 32 1 -0.000001770 -0.000000116 -0.000000784 33 1 -0.000001955 -0.000000384 -0.000001099 34 1 -0.000001581 0.000000816 0.000000088 35 1 -0.000000763 0.000001545 0.000001039 36 1 0.000000366 -0.000000130 0.000000034 37 1 -0.000000111 -0.000000217 -0.000000251 38 1 0.000000759 -0.000000354 -0.000000007 39 1 0.000001733 -0.000000432 0.000000306 40 1 0.000002686 -0.000000233 0.000000840 41 1 0.000001713 -0.000000168 0.000000525 42 1 -0.000000243 -0.000000652 -0.000000656 43 1 -0.000000706 -0.000000825 -0.000000974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003291 RMS 0.000000947 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 0.000000015 Search for a local minimum. Step number 84 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 84 DE= 3.27D-11 DEPred=-4.49D-12 R=-7.28D+00 Trust test=-7.28D+00 RLast= 8.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00103 0.00372 0.00544 0.00637 0.01112 Eigenvalues --- 0.01185 0.01370 0.01512 0.01610 0.01840 Eigenvalues --- 0.01847 0.01879 0.01946 0.02071 0.02119 Eigenvalues --- 0.02121 0.02155 0.02183 0.02188 0.02224 Eigenvalues --- 0.02227 0.02236 0.02252 0.02254 0.02262 Eigenvalues --- 0.02307 0.02363 0.02471 0.02491 0.02523 Eigenvalues --- 0.02637 0.03563 0.03674 0.04748 0.05362 Eigenvalues --- 0.05567 0.06449 0.06500 0.07054 0.07486 Eigenvalues --- 0.07940 0.08219 0.09276 0.12134 0.12806 Eigenvalues --- 0.15441 0.15661 0.15892 0.15981 0.15987 Eigenvalues --- 0.16002 0.16010 0.16024 0.16051 0.16133 Eigenvalues --- 0.16147 0.16747 0.19834 0.21814 0.22051 Eigenvalues --- 0.22677 0.23020 0.23357 0.23626 0.23735 Eigenvalues --- 0.23967 0.24303 0.24846 0.24935 0.25023 Eigenvalues --- 0.25232 0.25775 0.25830 0.26077 0.26974 Eigenvalues --- 0.28227 0.29490 0.33106 0.33765 0.34859 Eigenvalues --- 0.34895 0.35411 0.35517 0.35805 0.35864 Eigenvalues --- 0.35877 0.35914 0.35954 0.36095 0.36249 Eigenvalues --- 0.36365 0.36471 0.37031 0.38701 0.40812 Eigenvalues --- 0.41192 0.41523 0.42299 0.42348 0.42980 Eigenvalues --- 0.43944 0.45212 0.45248 0.46250 0.46599 Eigenvalues --- 0.46988 0.47269 0.47451 0.48411 0.50005 Eigenvalues --- 0.50304 0.52124 0.52405 0.52643 0.53699 Eigenvalues --- 0.54354 0.54679 0.55626 0.56865 0.57311 Eigenvalues --- 0.60985 0.67376 1.28761 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-4.76355034D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02689140D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002881 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 -0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 -0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 -0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 -0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 -0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 -0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 -0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 -0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 -0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85222 -0.00000 0.00000 -0.00000 -0.00000 -2.85222 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09301 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90183 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 -0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00000 -0.00000 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07765 -0.00000 0.00000 -0.00005 -0.00005 -3.07770 D80 0.06462 -0.00000 0.00000 -0.00004 -0.00004 0.06457 D81 0.07535 -0.00000 0.00000 -0.00005 -0.00005 0.07531 D82 -3.06556 -0.00000 0.00000 -0.00005 -0.00005 -3.06561 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00000 -0.00000 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 -0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.940476D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233981 5.336064 7.763116 2 9 0 -0.209404 7.358266 1.454109 3 9 0 3.029547 10.099841 4.840812 4 8 0 2.783138 5.893664 5.091164 5 1 0 1.838051 5.707568 5.036013 6 7 0 4.851968 6.240117 1.504166 7 7 0 4.808760 8.241241 2.550049 8 7 0 4.710840 7.232910 3.444441 9 7 0 1.916311 7.709220 8.767770 10 7 0 -0.156718 9.187811 15.911223 11 6 0 4.895022 7.593335 1.406763 12 6 0 4.725924 6.052028 2.801494 13 6 0 4.463372 7.507985 4.834620 14 6 0 2.973946 7.286569 5.178664 15 6 0 2.074388 8.054477 4.161653 16 6 0 1.282075 7.344779 3.260266 17 6 0 0.549350 8.050800 2.323644 18 6 0 0.525394 9.443959 2.303935 19 6 0 1.347032 10.131583 3.171369 20 6 0 2.119878 9.440128 4.055791 21 6 0 2.621986 7.813804 6.505054 22 6 0 2.249860 7.098282 7.625131 23 6 0 1.780213 5.496556 9.376804 24 6 0 1.658579 6.838349 9.749277 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069380 6.441028 12.146907 27 6 0 0.701796 6.917129 13.391353 28 6 0 0.532258 8.290733 13.584710 29 6 0 0.734617 9.179573 12.524849 30 6 0 1.101640 8.693342 11.284921 31 6 0 0.152068 8.786248 14.868938 32 1 0 4.999116 8.114563 0.469850 33 1 0 4.645947 5.110885 3.316837 34 1 0 1.267084 6.266241 3.226291 35 1 0 -0.180102 9.936443 1.642547 36 1 0 2.637968 8.887359 6.627330 37 1 0 1.614067 4.623521 9.985538 38 1 0 1.201866 5.376797 12.016261 39 1 0 0.546983 6.233939 14.213247 40 1 0 0.602808 10.240441 12.678932 41 1 0 1.259916 9.370020 10.458573 42 1 0 4.745250 8.537401 5.020324 43 1 0 5.057017 6.840066 5.455603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061374 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443750 4.555198 0.964812 0.000000 6 N 6.844386 5.183653 5.417739 4.155315 4.673462 7 N 6.499662 5.211785 3.444937 4.008931 4.628674 8 N 5.327645 5.309044 3.604982 2.867283 3.621144 9 N 2.596559 7.624401 4.730261 4.191070 4.235416 10 N 9.324326 14.572514 11.555868 11.686224 11.591435 11 C 7.251181 5.110056 4.642765 4.574248 5.106138 12 C 5.598221 5.280073 4.839556 3.007007 3.667634 13 C 4.273583 5.769325 2.962028 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408633 1.950346 15 C 4.515061 3.609878 2.357350 2.456711 2.515619 16 C 5.021625 2.342412 3.625211 2.776889 2.478477 17 C 6.308378 1.345883 4.084860 4.159592 3.808993 18 C 7.042494 2.369018 3.624460 5.046845 4.811230 19 C 6.698345 3.614244 2.370423 4.869083 4.825961 20 C 5.531783 4.065520 1.370758 3.753574 3.869401 21 C 2.805791 5.808299 2.856881 2.389977 2.684933 22 C 1.767684 6.648089 4.167697 2.855955 2.967693 23 C 1.683940 8.378165 6.582271 4.419306 4.346302 24 C 2.555932 8.518774 6.050613 4.884166 4.850334 25 C 3.983919 9.739919 7.053200 6.339976 6.281831 26 C 4.668498 10.807986 8.402869 7.281489 7.189829 27 C 6.043543 11.980096 9.415935 8.618155 8.518557 28 C 6.746620 12.188972 9.271735 9.107838 9.025411 29 C 6.300378 11.259202 8.072052 8.381724 8.327968 30 C 4.995661 10.007305 6.871798 7.002018 6.964625 31 C 8.168895 13.495460 10.515166 10.530642 10.440652 32 H 8.279961 5.354384 5.189011 5.585651 6.052751 33 H 5.063367 5.665238 5.461221 2.689059 3.346024 34 H 4.731057 2.552091 4.517681 2.432074 1.978185 35 H 8.028241 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142712 7.646036 5.189883 5.071797 38 H 4.376776 10.838680 8.782633 7.122116 7.016980 39 H 6.727283 12.830894 10.437953 9.398328 9.282539 40 H 7.132944 11.617369 8.206397 9.012354 8.971453 41 H 4.948444 9.342720 5.934937 6.573761 6.569014 42 H 4.906927 6.217463 2.327462 3.293060 4.057093 43 H 3.944130 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970966 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799755 14.336608 13 C 3.584748 2.424092 1.438577 4.690169 12.118505 14 C 4.257224 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179455 2.853111 4.621743 12.013104 16 C 4.128959 3.707501 3.435530 5.555869 12.865209 17 C 4.739476 4.269672 4.386699 6.596365 13.653338 18 C 5.442745 4.455820 4.869030 6.835579 13.626781 19 C 5.496148 3.992868 4.448829 6.124674 12.862964 20 C 4.920892 3.306763 3.458128 5.023966 12.074676 21 C 5.697208 4.539465 3.750746 2.372510 9.903793 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483336 7.956757 6.840791 2.298984 7.750851 24 C 8.862137 7.982521 7.015906 1.337236 6.839945 25 C 10.280803 9.280531 8.375349 2.432201 5.372172 26 C 11.296737 10.455784 9.466796 3.707313 4.818527 27 C 12.609024 11.668517 10.729082 4.845613 3.498969 28 C 12.992477 11.834469 11.018375 5.045460 2.586909 29 C 12.126353 10.815533 10.102161 4.204043 3.501724 30 C 10.758552 9.499744 8.753988 2.822806 4.819816 31 C 14.394060 13.180927 12.398160 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314731 33 H 2.145550 3.227011 2.126848 6.626835 14.082098 34 H 3.977158 4.111130 3.583503 5.762958 13.094666 35 H 6.245295 5.346590 5.871732 7.753985 14.288321 36 H 6.177095 4.664122 4.143040 2.547604 9.700062 37 H 9.221229 8.864562 7.693170 3.331043 7.686492 38 H 11.161214 10.527293 9.446383 4.062428 5.616076 39 H 13.418407 12.578640 11.588909 5.805577 3.479034 40 H 12.606876 11.148143 10.544998 4.840408 3.483191 41 H 10.143004 8.741464 8.103959 2.459252 5.636616 42 H 4.201460 2.488776 2.046042 4.767823 11.960936 43 H 4.001979 3.235301 2.078205 4.646494 11.917001 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706990 3.553291 2.558529 1.394249 17 C 4.464841 4.654804 4.681796 3.822807 2.388312 18 C 4.829429 5.421920 5.065573 4.349001 2.789473 19 C 4.705823 5.310037 4.400141 3.843200 2.413313 20 C 4.257866 4.454656 3.135557 2.574508 1.390433 21 C 5.586400 4.609422 2.504910 1.470089 2.418535 22 C 6.775696 5.522048 3.585308 2.558310 3.597329 23 C 8.810225 7.226373 5.645938 4.717364 5.816124 24 C 8.980096 7.635352 5.698169 4.777196 5.733534 25 C 10.333737 9.060111 7.016696 6.142638 7.003921 26 C 11.459234 10.042828 8.131858 7.273151 8.208383 27 C 12.714983 11.361651 9.365694 8.529209 9.400262 28 C 12.954631 11.784582 9.624469 8.810890 9.551334 29 C 11.976517 10.966116 8.708469 7.909772 8.544230 30 C 10.638505 9.595860 7.369715 6.539948 7.217710 31 C 14.323017 13.191639 10.995855 10.203600 10.903062 32 H 1.077182 3.124939 4.439164 5.192284 4.710313 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270104 3.491405 3.787467 2.786792 2.173575 35 H 5.594876 6.364035 6.135845 5.428994 3.869163 36 H 5.832934 5.199586 2.906644 2.184959 2.662870 37 H 9.652971 7.958315 6.555198 5.661019 6.775027 38 H 11.450498 9.888724 8.170395 7.317119 8.344228 39 H 13.592624 12.154207 10.243043 9.413919 10.328691 40 H 12.348767 11.493766 9.159884 8.402480 8.915605 41 H 9.914932 9.036213 6.734846 5.929258 6.484228 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541750 4.672920 4.970161 4.255709 2.982604 22 C 4.477657 5.648432 6.065567 5.463699 4.270986 23 C 6.409065 7.601727 8.196465 7.757483 6.631765 24 C 6.519624 7.605292 7.969093 7.362835 6.276770 25 C 7.820442 8.817034 9.060649 8.394184 7.386406 26 C 8.935010 9.967864 10.305223 9.708634 8.692773 27 C 10.156699 11.126663 11.373074 10.732992 9.773904 28 C 10.394768 11.263635 11.339570 10.606142 9.728408 29 C 9.460374 10.265137 10.226473 9.421728 8.585556 30 C 8.139182 9.001244 9.030703 8.243694 7.338584 31 C 11.752277 12.573111 12.587742 11.835159 11.010176 32 H 4.711197 4.820895 5.014514 4.970341 4.786032 33 H 4.038455 5.139225 6.064690 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893363 2.680818 37 H 7.262558 8.460762 9.133940 8.766012 7.656203 38 H 8.974789 10.075858 10.551242 10.042967 8.984570 39 H 11.033681 12.027620 12.334358 11.736898 10.766966 40 H 9.877121 10.584393 10.405812 9.537267 8.792073 41 H 7.477815 8.271778 8.187985 7.327408 6.460655 42 H 4.063709 5.011431 5.099785 4.184249 2.939017 43 H 4.395956 5.620863 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719320 3.011774 2.500730 1.397178 27 C 7.205017 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253065 2.785265 29 C 6.454876 5.534887 4.956619 3.746843 2.414286 30 C 5.092364 4.154118 3.784285 2.471717 1.397916 31 C 8.775004 7.728047 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825941 9.944631 11.274391 33 H 4.644020 5.315297 6.714490 7.299643 8.749061 34 H 3.870529 4.583441 6.219689 6.559721 7.924873 35 H 6.000106 7.053452 9.130946 8.871191 9.900860 36 H 1.080614 2.084953 4.448921 3.860596 4.914488 37 H 4.827792 3.478534 1.077196 2.227838 2.931297 38 H 6.191055 4.831546 2.704729 2.735678 2.158688 39 H 8.137435 6.859311 5.045370 4.639825 3.394119 40 H 6.934148 6.174694 5.898709 4.612131 3.394926 41 H 4.461766 3.764196 4.055200 2.659209 2.141463 42 H 2.690030 3.883690 6.084168 5.897229 7.090287 43 H 2.824692 3.557197 5.283775 5.475858 6.797074 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433712 13.669895 13.855807 12.831336 11.510476 33 H 9.619317 10.968807 11.509261 10.800010 9.427963 34 H 8.924519 10.201554 10.579952 9.758802 8.417822 35 H 11.140948 12.162584 12.076054 10.946874 9.806302 36 H 6.237847 7.306338 7.293497 6.203939 4.908269 37 H 2.876027 4.206239 5.250979 5.289531 4.302839 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288244 9.436574 9.547714 8.533197 7.248820 43 H 7.799617 9.052624 9.415957 8.609917 7.284270 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928816 4.153570 0.000000 34 H 11.964319 4.994228 3.572081 0.000000 35 H 13.280463 5.614157 7.027092 4.251232 0.000000 36 H 8.608950 6.639789 5.408614 4.507400 5.821526 37 H 6.581286 10.686171 7.341757 6.964651 10.052447 38 H 4.567735 12.459297 9.360149 8.835098 11.415523 39 H 2.664615 14.568431 11.695918 11.010576 13.124774 40 H 2.667203 13.149469 11.415259 10.275600 11.068295 41 H 4.584696 10.739291 8.978298 7.870159 8.950799 42 H 10.869887 4.577123 3.827890 4.524860 6.133987 43 H 10.791525 5.146400 2.780893 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589918 2.204806 0.000000 39 H 8.304155 4.648186 2.447511 0.000000 40 H 6.526453 6.310848 4.945001 4.290606 0.000000 41 H 4.100050 4.783140 4.286676 4.943769 2.473745 42 H 2.673121 7.055219 8.455065 10.365385 8.872116 43 H 3.378780 6.106331 7.748908 9.869352 9.142155 41 42 43 41 H 0.000000 42 H 6.512708 0.000000 43 H 6.771141 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356216 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709578795 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357456879 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2171. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2296 1627. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2171. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 3368 2672. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000561 -0.000000170 -0.000000361 2 9 -0.000001724 0.000001602 0.000000710 3 9 0.000000252 -0.000000006 0.000000077 4 8 -0.000001149 -0.000000003 -0.000000407 5 1 -0.000001214 0.000000381 -0.000000154 6 7 -0.000002151 -0.000000228 -0.000000975 7 7 -0.000001127 -0.000000333 -0.000000727 8 7 -0.000001168 -0.000000438 -0.000000786 9 7 0.000000602 -0.000000180 0.000000076 10 7 0.000003289 -0.000000410 0.000000935 11 6 -0.000001616 -0.000000185 -0.000000824 12 6 -0.000001776 -0.000000343 -0.000001030 13 6 -0.000000649 -0.000000530 -0.000000715 14 6 -0.000000612 -0.000000049 -0.000000253 15 6 -0.000000688 0.000000472 0.000000067 16 6 -0.000001222 0.000000810 0.000000210 17 6 -0.000001247 0.000001159 0.000000520 18 6 -0.000000731 0.000001220 0.000000757 19 6 -0.000000196 0.000000744 0.000000640 20 6 -0.000000247 0.000000436 0.000000236 21 6 -0.000000044 -0.000000140 -0.000000090 22 6 0.000000086 -0.000000064 -0.000000112 23 6 0.000000024 -0.000000187 -0.000000138 24 6 0.000000557 -0.000000219 0.000000042 25 6 0.000001184 -0.000000268 0.000000255 26 6 0.000001186 -0.000000324 0.000000172 27 6 0.000001745 -0.000000356 0.000000357 28 6 0.000002268 -0.000000333 0.000000590 29 6 0.000002246 -0.000000277 0.000000649 30 6 0.000001709 -0.000000217 0.000000490 31 6 0.000002845 -0.000000400 0.000000744 32 1 -0.000001769 -0.000000115 -0.000000788 33 1 -0.000001965 -0.000000378 -0.000001087 34 1 -0.000001578 0.000000824 0.000000095 35 1 -0.000000779 0.000001545 0.000001022 36 1 0.000000375 -0.000000132 0.000000029 37 1 -0.000000108 -0.000000234 -0.000000227 38 1 0.000000785 -0.000000366 -0.000000014 39 1 0.000001744 -0.000000429 0.000000305 40 1 0.000002677 -0.000000248 0.000000834 41 1 0.000001692 -0.000000170 0.000000511 42 1 -0.000000239 -0.000000650 -0.000000650 43 1 -0.000000706 -0.000000811 -0.000000986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003289 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000017 Search for a local minimum. Step number 85 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 85 DE= 9.09D-13 DEPred=-4.94D-12 R=-1.84D-01 Trust test=-1.84D-01 RLast= 9.30D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00105 0.00380 0.00544 0.00637 0.01108 Eigenvalues --- 0.01183 0.01366 0.01513 0.01610 0.01840 Eigenvalues --- 0.01854 0.01880 0.01936 0.02072 0.02119 Eigenvalues --- 0.02122 0.02157 0.02183 0.02188 0.02224 Eigenvalues --- 0.02227 0.02237 0.02251 0.02254 0.02261 Eigenvalues --- 0.02308 0.02363 0.02471 0.02491 0.02523 Eigenvalues --- 0.02637 0.03563 0.03672 0.04753 0.05363 Eigenvalues --- 0.05567 0.06447 0.06500 0.07052 0.07484 Eigenvalues --- 0.07942 0.08220 0.09274 0.12139 0.12806 Eigenvalues --- 0.15442 0.15658 0.15889 0.15980 0.15987 Eigenvalues --- 0.16002 0.16009 0.16024 0.16050 0.16133 Eigenvalues --- 0.16147 0.16740 0.19825 0.21798 0.22051 Eigenvalues --- 0.22671 0.23020 0.23351 0.23625 0.23734 Eigenvalues --- 0.23967 0.24306 0.24847 0.24935 0.25023 Eigenvalues --- 0.25230 0.25779 0.25832 0.26080 0.26982 Eigenvalues --- 0.28233 0.29484 0.33107 0.33773 0.34856 Eigenvalues --- 0.34896 0.35409 0.35517 0.35805 0.35864 Eigenvalues --- 0.35877 0.35913 0.35954 0.36096 0.36249 Eigenvalues --- 0.36365 0.36472 0.37027 0.38687 0.40815 Eigenvalues --- 0.41185 0.41493 0.42303 0.42352 0.42980 Eigenvalues --- 0.43941 0.45213 0.45242 0.46250 0.46595 Eigenvalues --- 0.46988 0.47269 0.47453 0.48415 0.50006 Eigenvalues --- 0.50307 0.52122 0.52413 0.52642 0.53696 Eigenvalues --- 0.54351 0.54679 0.55619 0.56870 0.57316 Eigenvalues --- 0.60979 0.67353 1.28759 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-6.48938719D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04984692D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003114 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91886 -0.00000 0.00000 0.00000 0.00000 2.91886 R19 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 -0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 -0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 -0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 -0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13431 D5 -2.85222 0.00000 0.00000 0.00000 0.00000 -2.85222 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 0.00000 0.00000 3.02519 D19 -0.11895 0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09301 D46 -3.03093 0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90183 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00001 0.00001 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07770 0.00000 0.00000 0.00005 0.00005 -3.07765 D80 0.06457 0.00000 0.00000 0.00005 0.00005 0.06462 D81 0.07531 0.00000 0.00000 0.00005 0.00005 0.07536 D82 -3.06561 0.00000 0.00000 0.00005 0.00005 -3.06556 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 -0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 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=-6.107295D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233964 5.336064 7.763112 2 9 0 -0.209398 7.358291 1.454099 3 9 0 3.029561 10.099840 4.840815 4 8 0 2.783123 5.893664 5.091162 5 1 0 1.838035 5.707575 5.036009 6 7 0 4.851964 6.240105 1.504169 7 7 0 4.808769 8.241228 2.550053 8 7 0 4.710838 7.232897 3.444445 9 7 0 1.916307 7.709221 8.767770 10 7 0 -0.156709 9.187806 15.911228 11 6 0 4.895029 7.593322 1.406767 12 6 0 4.725915 6.052016 2.801496 13 6 0 4.463368 7.507974 4.834623 14 6 0 2.973941 7.286568 5.178663 15 6 0 2.074391 8.054483 4.161651 16 6 0 1.282075 7.344792 3.260260 17 6 0 0.549358 8.050818 2.323637 18 6 0 0.525411 9.443977 2.303929 19 6 0 1.347051 10.131595 3.171367 20 6 0 2.119889 9.440134 4.055791 21 6 0 2.621982 7.813804 6.505053 22 6 0 2.249852 7.098283 7.625129 23 6 0 1.780200 5.496557 9.376802 24 6 0 1.658573 6.838350 9.749277 25 6 0 1.271825 7.320941 11.080665 26 6 0 1.069434 6.441031 12.146921 27 6 0 0.701853 6.917132 13.391368 28 6 0 0.532261 8.290730 13.584712 29 6 0 0.734564 9.179567 12.524838 30 6 0 1.101586 8.693338 11.284910 31 6 0 0.152074 8.786245 14.868942 32 1 0 4.999130 8.114551 0.469855 33 1 0 4.645929 5.110873 3.316838 34 1 0 1.267078 6.266254 3.226284 35 1 0 -0.180079 9.936467 1.642539 36 1 0 2.637970 8.887359 6.627331 37 1 0 1.614047 4.623523 9.985536 38 1 0 1.201965 5.376805 12.016285 39 1 0 0.547084 6.233944 14.213272 40 1 0 0.602715 10.240431 12.678911 41 1 0 1.259819 9.370012 10.458550 42 1 0 4.745253 8.537388 5.020328 43 1 0 5.057008 6.840051 5.455607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061379 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780625 4.443752 4.555198 0.964812 0.000000 6 N 6.844383 5.183651 5.417741 4.155315 4.673462 7 N 6.499661 5.211784 3.444940 4.008932 4.628675 8 N 5.327643 5.309042 3.604984 2.867283 3.621144 9 N 2.596559 7.624406 4.730261 4.191070 4.235417 10 N 9.324324 14.572525 11.555871 11.686223 11.591437 11 C 7.251180 5.110055 4.642768 4.574249 5.106139 12 C 5.598218 5.280071 4.839558 3.007006 3.667633 13 C 4.273580 5.769324 2.962028 2.344149 3.189728 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515063 3.609878 2.357350 2.456711 2.515620 16 C 5.021629 2.342412 3.625211 2.776890 2.478478 17 C 6.308382 1.345883 4.084861 4.159593 3.808994 18 C 7.042498 2.369018 3.624460 5.046846 4.811231 19 C 6.698348 3.614244 2.370423 4.869083 4.825962 20 C 5.531784 4.065521 1.370758 3.753575 3.869401 21 C 2.805792 5.808300 2.856881 2.389977 2.684933 22 C 1.767684 6.648093 4.167697 2.855954 2.967694 23 C 1.683940 8.378173 6.582271 4.419305 4.346304 24 C 2.555932 8.518781 6.050613 4.884166 4.850335 25 C 3.983919 9.739928 7.053201 6.339976 6.281832 26 C 4.668497 10.808017 8.402866 7.281489 7.189839 27 C 6.043542 11.980125 9.415934 8.618155 8.518566 28 C 6.746619 12.188982 9.271737 9.107837 9.025412 29 C 6.300377 11.259191 8.072058 8.381724 8.327961 30 C 4.995661 10.007291 6.871804 7.002018 6.964618 31 C 8.168894 13.495471 10.515169 10.530642 10.440653 32 H 8.279960 5.354384 5.189015 5.585651 6.052752 33 H 5.063362 5.665235 5.461222 2.689058 3.346022 34 H 4.731060 2.552091 4.517681 2.432074 1.978185 35 H 8.028246 2.585220 4.534033 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142720 7.646037 5.189884 5.071800 38 H 4.376775 10.838727 8.782627 7.122116 7.016997 39 H 6.727282 12.830937 10.437950 9.398328 9.282553 40 H 7.132943 11.617344 8.206406 9.012353 8.971442 41 H 4.948443 9.342686 5.934946 6.573759 6.568998 42 H 4.906926 6.217462 2.327463 3.293061 4.057093 43 H 3.944127 6.634431 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441562 12 C 1.316937 2.205162 1.344653 6.799754 14.336606 13 C 3.584748 2.424092 1.438577 4.690167 12.118503 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179457 2.853111 4.621745 12.013109 16 C 4.128958 3.707501 3.435529 5.555873 12.865216 17 C 4.739475 4.269672 4.386698 6.596370 13.653348 18 C 5.442745 4.455820 4.869030 6.835584 13.626793 19 C 5.496149 3.992869 4.448829 6.124678 12.862974 20 C 4.920893 3.306765 3.458129 5.023968 12.074682 21 C 5.697209 4.539466 3.750746 2.372510 9.903794 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483333 7.956755 6.840788 2.298984 7.750849 24 C 8.862135 7.982520 7.015903 1.337236 6.839944 25 C 10.280801 9.280530 8.375346 2.432201 5.372172 26 C 11.296728 10.455774 9.466783 3.707312 4.818527 27 C 12.609016 11.668509 10.729071 4.845613 3.498969 28 C 12.992475 11.834470 11.018373 5.045460 2.586909 29 C 12.126358 10.815542 10.102169 4.204045 3.501724 30 C 10.758558 9.499754 8.753998 2.822808 4.819816 31 C 14.394059 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861348 16.314734 33 H 2.145550 3.227011 2.126848 6.626832 14.082094 34 H 3.977156 4.111130 3.583501 5.762961 13.094672 35 H 6.245294 5.346590 5.871731 7.753991 14.288335 36 H 6.177095 4.664124 4.143041 2.547604 9.700064 37 H 9.221227 8.864561 7.693167 3.331043 7.686487 38 H 11.161198 10.527274 9.446360 4.062425 5.616076 39 H 13.418395 12.578626 11.588892 5.805576 3.479034 40 H 12.606886 11.148160 10.545014 4.840411 3.483190 41 H 10.143016 8.741483 8.103979 2.459256 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960936 43 H 4.001980 3.235300 2.078205 4.646491 11.916996 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244041 3.200696 1.544597 0.000000 15 C 3.969642 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706989 3.553290 2.558529 1.394249 17 C 4.464841 4.654802 4.681795 3.822807 2.388312 18 C 4.829429 5.421919 5.065573 4.349001 2.789473 19 C 4.705825 5.310036 4.400141 3.843200 2.413313 20 C 4.257869 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522046 3.585307 2.558310 3.597331 23 C 8.810224 7.226370 5.645935 4.717364 5.816127 24 C 8.980095 7.635349 5.698166 4.777195 5.733537 25 C 10.333737 9.060108 7.016693 6.142638 7.003924 26 C 11.459226 10.042816 8.131842 7.273149 8.208392 27 C 12.714976 11.361641 9.365681 8.529208 9.400271 28 C 12.954631 11.784580 9.624467 8.810891 9.551338 29 C 11.976525 10.966122 8.708479 7.909775 8.544229 30 C 10.638512 9.595866 7.369726 6.539951 7.217707 31 C 14.323018 13.191636 10.995853 10.203600 10.903066 32 H 1.077182 3.124939 4.439164 5.192285 4.710315 33 H 3.142129 1.075976 2.843078 3.315959 3.998919 34 H 4.270104 3.491403 3.787466 2.786791 2.173575 35 H 5.594876 6.364033 6.135844 5.428995 3.869163 36 H 5.832936 5.199586 2.906645 2.184959 2.662871 37 H 9.652970 7.958313 6.555196 5.661019 6.775030 38 H 11.450482 9.888704 8.170367 7.317114 8.344241 39 H 13.592613 12.154191 10.243022 9.413916 10.328704 40 H 12.348781 11.493778 9.159903 8.402484 8.915600 41 H 9.914947 9.036227 6.734870 5.929263 6.484218 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672921 4.970163 4.255710 2.982605 22 C 4.477660 5.648436 6.065571 5.463701 4.270988 23 C 6.409070 7.601734 8.196472 7.757488 6.631768 24 C 6.519629 7.605299 7.969100 7.362840 6.276773 25 C 7.820448 8.817042 9.060657 8.394191 7.386410 26 C 8.935029 9.967889 10.305248 9.708651 8.692782 27 C 10.156716 11.126687 11.373099 10.733009 9.773913 28 C 10.394774 11.263644 11.339581 10.606151 9.728414 29 C 9.460368 10.265130 10.226467 9.421726 8.585556 30 C 8.139174 9.001233 9.030695 8.243689 7.338583 31 C 11.752284 12.573121 12.587753 11.835168 11.010182 32 H 4.711198 4.820896 5.014515 4.970343 4.786035 33 H 4.038453 5.139223 6.064688 6.009276 5.066500 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262564 8.460769 9.133947 8.766016 7.656206 38 H 8.974818 10.075896 10.551278 10.042990 8.984581 39 H 11.033706 12.027654 12.334392 11.736921 10.766977 40 H 9.877107 10.584374 10.405795 9.537258 8.792070 41 H 7.477793 8.271750 8.187959 7.327391 6.460648 42 H 4.063708 5.011430 5.099783 4.184248 2.939016 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547542 1.468014 0.000000 26 C 6.010456 4.719319 3.011773 2.500729 1.397178 27 C 7.205016 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203005 4.253064 2.785264 29 C 6.454879 5.534888 4.956617 3.746843 2.414286 30 C 5.092368 4.154119 3.784283 2.471717 1.397916 31 C 8.775005 7.728047 6.605788 5.681092 4.213312 32 H 6.493450 7.732353 9.825941 9.944630 11.274392 33 H 4.644018 5.315294 6.714485 7.299639 8.749056 34 H 3.870530 4.583444 6.219694 6.559725 7.924878 35 H 6.000108 7.053456 9.130954 8.871199 9.900870 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931295 38 H 6.191049 4.831542 2.704730 2.735677 2.158687 39 H 8.137432 6.859310 5.045370 4.639825 3.394118 40 H 6.934154 6.174696 5.898707 4.612131 3.394926 41 H 4.461772 3.764199 4.055198 2.659209 2.141463 42 H 2.690030 3.883689 6.084165 5.897227 7.090285 43 H 2.824691 3.557195 5.283769 5.475852 6.797069 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433706 13.669890 13.855809 12.831344 11.510484 33 H 9.619303 10.968794 11.509256 10.800014 9.427968 34 H 8.924538 10.201571 10.579957 9.758794 8.417813 35 H 11.140978 12.162614 12.076066 10.946867 9.806291 36 H 6.237844 7.306336 7.293499 6.203944 4.908274 37 H 2.876026 4.206237 5.250975 5.289526 4.302834 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400257 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288226 9.436558 9.547713 8.533211 7.248835 43 H 7.799592 9.052603 9.415952 8.609929 7.284284 31 32 33 34 35 31 C 0.000000 32 H 15.207854 0.000000 33 H 12.928812 4.153570 0.000000 34 H 11.964325 4.994228 3.572078 0.000000 35 H 13.280477 5.614158 7.027090 4.251232 0.000000 36 H 8.608952 6.639791 5.408614 4.507400 5.821527 37 H 6.581282 10.686171 7.341753 6.964656 10.052455 38 H 4.567735 12.459284 9.360127 8.835127 11.415567 39 H 2.664615 14.568422 11.695901 11.010601 13.124815 40 H 2.667203 13.149483 11.415268 10.275584 11.068273 41 H 4.584696 10.739305 8.978310 7.870136 8.950767 42 H 10.869886 4.577122 3.827890 4.524858 6.133985 43 H 10.791520 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589911 2.204810 0.000000 39 H 8.304151 4.648185 2.447511 0.000000 40 H 6.526461 6.310842 4.945002 4.290606 0.000000 41 H 4.100060 4.783135 4.286676 4.943769 2.473746 42 H 2.673122 7.055217 8.455033 10.365361 8.872141 43 H 3.378780 6.106327 7.748866 9.869320 9.142179 41 42 43 41 H 0.000000 42 H 6.512740 0.000000 43 H 6.771173 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356218 0.0584773 0.0557155 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708002188 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7355880282 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1454. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2896 919. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1454. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2963 851. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000512 -0.000000124 -0.000000314 2 9 -0.000001750 0.000001564 0.000000675 3 9 0.000000270 -0.000000020 0.000000099 4 8 -0.000001146 0.000000080 -0.000000438 5 1 -0.000001248 0.000000357 -0.000000155 6 7 -0.000002098 -0.000000191 -0.000001010 7 7 -0.000001083 -0.000000325 -0.000000696 8 7 -0.000001169 -0.000000391 -0.000000841 9 7 0.000000601 -0.000000161 0.000000120 10 7 0.000003291 -0.000000424 0.000000906 11 6 -0.000001691 -0.000000246 -0.000000817 12 6 -0.000001795 -0.000000340 -0.000000982 13 6 -0.000000650 -0.000000513 -0.000000722 14 6 -0.000000654 -0.000000065 -0.000000329 15 6 -0.000000663 0.000000355 0.000000095 16 6 -0.000001160 0.000000800 0.000000268 17 6 -0.000001205 0.000001236 0.000000582 18 6 -0.000000763 0.000001191 0.000000743 19 6 -0.000000284 0.000000855 0.000000545 20 6 -0.000000200 0.000000353 0.000000290 21 6 -0.000000045 -0.000000065 -0.000000095 22 6 0.000000013 -0.000000183 -0.000000085 23 6 0.000000006 -0.000000218 -0.000000181 24 6 0.000000645 -0.000000198 0.000000028 25 6 0.000001154 -0.000000256 0.000000219 26 6 0.000001182 -0.000000336 0.000000185 27 6 0.000001715 -0.000000405 0.000000337 28 6 0.000002267 -0.000000340 0.000000599 29 6 0.000002284 -0.000000256 0.000000641 30 6 0.000001719 -0.000000224 0.000000461 31 6 0.000002836 -0.000000362 0.000000811 32 1 -0.000001770 -0.000000116 -0.000000784 33 1 -0.000001955 -0.000000385 -0.000001100 34 1 -0.000001580 0.000000818 0.000000087 35 1 -0.000000758 0.000001544 0.000001042 36 1 0.000000365 -0.000000130 0.000000033 37 1 -0.000000111 -0.000000217 -0.000000252 38 1 0.000000757 -0.000000353 -0.000000007 39 1 0.000001732 -0.000000432 0.000000305 40 1 0.000002687 -0.000000232 0.000000840 41 1 0.000001715 -0.000000168 0.000000525 42 1 -0.000000243 -0.000000653 -0.000000656 43 1 -0.000000705 -0.000000826 -0.000000973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003291 RMS 0.000000947 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 0.000000018 Search for a local minimum. Step number 86 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 86 DE= 4.23D-11 DEPred=-6.11D-12 R=-6.92D+00 Trust test=-6.92D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 1 0 -1 1 0 Eigenvalues --- 0.00103 0.00371 0.00544 0.00637 0.01112 Eigenvalues --- 0.01186 0.01370 0.01512 0.01610 0.01840 Eigenvalues --- 0.01847 0.01879 0.01947 0.02071 0.02119 Eigenvalues --- 0.02121 0.02155 0.02183 0.02188 0.02224 Eigenvalues --- 0.02227 0.02236 0.02252 0.02255 0.02262 Eigenvalues --- 0.02308 0.02363 0.02471 0.02491 0.02523 Eigenvalues --- 0.02637 0.03563 0.03674 0.04748 0.05362 Eigenvalues --- 0.05567 0.06450 0.06502 0.07054 0.07486 Eigenvalues --- 0.07940 0.08219 0.09276 0.12134 0.12806 Eigenvalues --- 0.15429 0.15661 0.15892 0.15981 0.15987 Eigenvalues --- 0.16002 0.16009 0.16024 0.16051 0.16133 Eigenvalues --- 0.16147 0.16741 0.19832 0.21816 0.22051 Eigenvalues --- 0.22676 0.23021 0.23358 0.23625 0.23732 Eigenvalues --- 0.23967 0.24303 0.24845 0.24935 0.25024 Eigenvalues --- 0.25231 0.25774 0.25831 0.26081 0.26980 Eigenvalues --- 0.28232 0.29500 0.33107 0.33765 0.34860 Eigenvalues --- 0.34895 0.35412 0.35517 0.35805 0.35864 Eigenvalues --- 0.35877 0.35914 0.35954 0.36096 0.36250 Eigenvalues --- 0.36366 0.36472 0.37034 0.38697 0.40813 Eigenvalues --- 0.41190 0.41532 0.42303 0.42349 0.42981 Eigenvalues --- 0.43946 0.45213 0.45250 0.46251 0.46600 Eigenvalues --- 0.46990 0.47269 0.47452 0.48415 0.50000 Eigenvalues --- 0.50305 0.52121 0.52405 0.52643 0.53699 Eigenvalues --- 0.54349 0.54681 0.55629 0.56879 0.57320 Eigenvalues --- 0.60993 0.67381 1.28760 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-6.80090100D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02578730D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003458 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 -0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 -0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 -0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 -0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 -0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 -0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 -0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 -0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 -0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 -0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 -0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 -0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85222 -0.00000 0.00000 0.00000 0.00000 -2.85222 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02519 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09301 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90183 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00001 -0.00001 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07765 -0.00000 0.00000 -0.00005 -0.00005 -3.07771 D80 0.06462 -0.00000 0.00000 -0.00005 -0.00005 0.06457 D81 0.07536 -0.00000 0.00000 -0.00006 -0.00006 0.07530 D82 -3.06556 -0.00000 0.00000 -0.00006 -0.00006 -3.06561 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00001 -0.00001 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 -0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-7.085824D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233983 5.336064 7.763116 2 9 0 -0.209406 7.358264 1.454110 3 9 0 3.029546 10.099841 4.840811 4 8 0 2.783139 5.893664 5.091164 5 1 0 1.838053 5.707568 5.036013 6 7 0 4.851969 6.240119 1.504166 7 7 0 4.808759 8.241242 2.550048 8 7 0 4.710841 7.232911 3.444441 9 7 0 1.916312 7.709220 8.767770 10 7 0 -0.156719 9.187811 15.911222 11 6 0 4.895021 7.593336 1.406762 12 6 0 4.725925 6.052029 2.801493 13 6 0 4.463372 7.507986 4.834620 14 6 0 2.973947 7.286569 5.178664 15 6 0 2.074388 8.054476 4.161653 16 6 0 1.282075 7.344778 3.260267 17 6 0 0.549349 8.050798 2.323645 18 6 0 0.525391 9.443957 2.303936 19 6 0 1.347030 10.131582 3.171369 20 6 0 2.119876 9.440127 4.055791 21 6 0 2.621987 7.813804 6.505054 22 6 0 2.249861 7.098282 7.625131 23 6 0 1.780214 5.496556 9.376804 24 6 0 1.658580 6.838349 9.749277 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069374 6.441027 12.146906 27 6 0 0.701790 6.917129 13.391351 28 6 0 0.532258 8.290733 13.584709 29 6 0 0.734622 9.179574 12.524850 30 6 0 1.101646 8.693343 11.284923 31 6 0 0.152067 8.786249 14.868937 32 1 0 4.999114 8.114565 0.469850 33 1 0 4.645949 5.110886 3.316836 34 1 0 1.267085 6.266240 3.226291 35 1 0 -0.180106 9.936441 1.642548 36 1 0 2.637968 8.887359 6.627330 37 1 0 1.614069 4.623521 9.985539 38 1 0 1.201855 5.376796 12.016259 39 1 0 0.546972 6.233938 14.213244 40 1 0 0.602819 10.240442 12.678934 41 1 0 1.259926 9.370020 10.458575 42 1 0 4.745250 8.537402 5.020324 43 1 0 5.057018 6.840067 5.455603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061373 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443750 4.555198 0.964812 0.000000 6 N 6.844386 5.183653 5.417738 4.155315 4.673462 7 N 6.499662 5.211786 3.444936 4.008931 4.628674 8 N 5.327646 5.309044 3.604981 2.867283 3.621144 9 N 2.596559 7.624400 4.730261 4.191070 4.235416 10 N 9.324326 14.572512 11.555867 11.686224 11.591435 11 C 7.251182 5.110056 4.642764 4.574248 5.106138 12 C 5.598222 5.280074 4.839556 3.007007 3.667634 13 C 4.273583 5.769325 2.962027 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408633 1.950346 15 C 4.515060 3.609878 2.357350 2.456711 2.515619 16 C 5.021625 2.342412 3.625211 2.776889 2.478477 17 C 6.308377 1.345883 4.084860 4.159592 3.808993 18 C 7.042494 2.369018 3.624460 5.046845 4.811230 19 C 6.698344 3.614244 2.370423 4.869083 4.825961 20 C 5.531782 4.065520 1.370758 3.753574 3.869401 21 C 2.805791 5.808298 2.856881 2.389977 2.684933 22 C 1.767684 6.648088 4.167697 2.855955 2.967693 23 C 1.683940 8.378164 6.582271 4.419306 4.346302 24 C 2.555932 8.518772 6.050613 4.884167 4.850333 25 C 3.983919 9.739918 7.053200 6.339976 6.281830 26 C 4.668498 10.807982 8.402869 7.281489 7.189828 27 C 6.043543 11.980092 9.415935 8.618155 8.518556 28 C 6.746621 12.188970 9.271735 9.107838 9.025411 29 C 6.300378 11.259202 8.072051 8.381725 8.327968 30 C 4.995661 10.007306 6.871798 7.002019 6.964626 31 C 8.168895 13.495458 10.515166 10.530643 10.440652 32 H 8.279961 5.354385 5.189010 5.585651 6.052751 33 H 5.063367 5.665238 5.461221 2.689060 3.346025 34 H 4.731057 2.552091 4.517681 2.432074 1.978184 35 H 8.028240 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142710 7.646036 5.189883 5.071797 38 H 4.376776 10.838674 8.782633 7.122116 7.016978 39 H 6.727283 12.830889 10.437953 9.398328 9.282538 40 H 7.132944 11.617372 8.206396 9.012354 8.971454 41 H 4.948444 9.342724 5.934936 6.573761 6.569016 42 H 4.906928 6.217464 2.327462 3.293060 4.057093 43 H 3.944131 6.634432 3.887767 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970966 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799755 14.336608 13 C 3.584748 2.424092 1.438577 4.690169 12.118505 14 C 4.257224 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179455 2.853111 4.621743 12.013103 16 C 4.128959 3.707501 3.435531 5.555869 12.865208 17 C 4.739477 4.269672 4.386700 6.596364 13.653336 18 C 5.442746 4.455820 4.869031 6.835578 13.626779 19 C 5.496149 3.992868 4.448829 6.124673 12.862963 20 C 4.920892 3.306763 3.458128 5.023965 12.074675 21 C 5.697208 4.539465 3.750746 2.372510 9.903792 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483336 7.956757 6.840792 2.298984 7.750851 24 C 8.862137 7.982521 7.015906 1.337236 6.839945 25 C 10.280804 9.280531 8.375349 2.432201 5.372172 26 C 11.296738 10.455785 9.466797 3.707313 4.818527 27 C 12.609025 11.668518 10.729083 4.845613 3.498969 28 C 12.992477 11.834469 11.018375 5.045460 2.586909 29 C 12.126352 10.815532 10.102160 4.204043 3.501724 30 C 10.758552 9.499743 8.753988 2.822806 4.819816 31 C 14.394060 13.180927 12.398161 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314731 33 H 2.145550 3.227011 2.126848 6.626835 14.082098 34 H 3.977158 4.111131 3.583503 5.762957 13.094665 35 H 6.245296 5.346590 5.871733 7.753984 14.288318 36 H 6.177094 4.664122 4.143040 2.547604 9.700062 37 H 9.221229 8.864562 7.693170 3.331043 7.686492 38 H 11.161216 10.527295 9.446385 4.062429 5.616076 39 H 13.418409 12.578642 11.588911 5.805577 3.479034 40 H 12.606875 11.148141 10.544996 4.840408 3.483191 41 H 10.143003 8.741462 8.103957 2.459252 5.636616 42 H 4.201460 2.488776 2.046042 4.767823 11.960936 43 H 4.001979 3.235301 2.078205 4.646495 11.917002 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706990 3.553291 2.558529 1.394249 17 C 4.464842 4.654804 4.681796 3.822807 2.388312 18 C 4.829429 5.421920 5.065574 4.349001 2.789473 19 C 4.705824 5.310037 4.400141 3.843200 2.413313 20 C 4.257866 4.454656 3.135557 2.574508 1.390433 21 C 5.586400 4.609422 2.504910 1.470089 2.418535 22 C 6.775696 5.522048 3.585309 2.558310 3.597329 23 C 8.810226 7.226374 5.645939 4.717364 5.816124 24 C 8.980096 7.635353 5.698169 4.777196 5.733534 25 C 10.333737 9.060111 7.016696 6.142638 7.003920 26 C 11.459235 10.042829 8.131860 7.273151 8.208381 27 C 12.714984 11.361653 9.365696 8.529210 9.400261 28 C 12.954631 11.784583 9.624470 8.810890 9.551333 29 C 11.976516 10.966116 8.708468 7.909772 8.544230 30 C 10.638504 9.595859 7.369714 6.539948 7.217710 31 C 14.323017 13.191639 10.995855 10.203600 10.903061 32 H 1.077182 3.124939 4.439164 5.192284 4.710313 33 H 3.142129 1.075976 2.843078 3.315960 3.998921 34 H 4.270104 3.491406 3.787467 2.786792 2.173575 35 H 5.594877 6.364035 6.135845 5.428994 3.869163 36 H 5.832934 5.199586 2.906644 2.184959 2.662870 37 H 9.652971 7.958316 6.555199 5.661019 6.775027 38 H 11.450499 9.888726 8.170398 7.317120 8.344226 39 H 13.592625 12.154209 10.243045 9.413919 10.328689 40 H 12.348766 11.493765 9.159882 8.402480 8.915606 41 H 9.914930 9.036212 6.734843 5.929258 6.484229 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541750 4.672919 4.970161 4.255709 2.982604 22 C 4.477657 5.648432 6.065567 5.463698 4.270986 23 C 6.409064 7.601726 8.196464 7.757482 6.631765 24 C 6.519623 7.605291 7.969091 7.362834 6.276769 25 C 7.820441 8.817033 9.060647 8.394183 7.386405 26 C 8.935008 9.967861 10.305220 9.708632 8.692772 27 C 10.156697 11.126660 11.373071 10.732990 9.773902 28 C 10.394767 11.263633 11.339568 10.606141 9.728408 29 C 9.460374 10.265137 10.226473 9.421728 8.585556 30 C 8.139182 9.001244 9.030704 8.243694 7.338584 31 C 11.752276 12.573110 12.587740 11.835157 11.010175 32 H 4.711197 4.820895 5.014514 4.970341 4.786032 33 H 4.038456 5.139226 6.064690 6.009278 5.066501 34 H 1.079177 2.124750 3.390978 3.866559 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893363 2.680818 37 H 7.262558 8.460761 9.133939 8.766011 7.656203 38 H 8.974786 10.075853 10.551237 10.042964 8.984568 39 H 11.033678 12.027616 12.334354 11.736895 10.766964 40 H 9.877123 10.584395 10.405814 9.537268 8.792073 41 H 7.477817 8.271781 8.187988 7.327409 6.460655 42 H 4.063710 5.011431 5.099785 4.184249 2.939017 43 H 4.395956 5.620864 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796046 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719320 3.011774 2.500730 1.397178 27 C 7.205017 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253065 2.785265 29 C 6.454876 5.534887 4.956619 3.746843 2.414286 30 C 5.092364 4.154118 3.784285 2.471717 1.397916 31 C 8.775004 7.728047 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825942 9.944631 11.274391 33 H 4.644020 5.315297 6.714491 7.299644 8.749061 34 H 3.870529 4.583441 6.219688 6.559720 7.924872 35 H 6.000105 7.053451 9.130944 8.871189 9.900858 36 H 1.080614 2.084953 4.448921 3.860596 4.914488 37 H 4.827792 3.478534 1.077196 2.227838 2.931297 38 H 6.191055 4.831546 2.704729 2.735679 2.158688 39 H 8.137435 6.859311 5.045370 4.639825 3.394119 40 H 6.934148 6.174694 5.898709 4.612131 3.394926 41 H 4.461765 3.764196 4.055201 2.659209 2.141463 42 H 2.690030 3.883690 6.084168 5.897230 7.090288 43 H 2.824692 3.557198 5.283776 5.475859 6.797075 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433713 13.669896 13.855807 12.831335 11.510475 33 H 9.619319 10.968808 11.509261 10.800010 9.427963 34 H 8.924517 10.201552 10.579951 9.758802 8.417823 35 H 11.140944 12.162580 12.076051 10.946874 9.806302 36 H 6.237848 7.306338 7.293497 6.203938 4.908268 37 H 2.876027 4.206239 5.250980 5.289532 4.302839 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288246 9.436575 9.547714 8.533196 7.248818 43 H 7.799620 9.052627 9.415958 8.609916 7.284268 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928817 4.153570 0.000000 34 H 11.964318 4.994228 3.572081 0.000000 35 H 13.280461 5.614158 7.027092 4.251232 0.000000 36 H 8.608950 6.639788 5.408614 4.507400 5.821526 37 H 6.581287 10.686171 7.341758 6.964650 10.052446 38 H 4.567735 12.459298 9.360152 8.835094 11.415518 39 H 2.664615 14.568432 11.695920 11.010573 13.124768 40 H 2.667203 13.149468 11.415258 10.275601 11.068296 41 H 4.584696 10.739289 8.978297 7.870161 8.950801 42 H 10.869887 4.577123 3.827890 4.524860 6.133987 43 H 10.791526 5.146400 2.780893 4.434264 7.180138 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589918 2.204805 0.000000 39 H 8.304155 4.648186 2.447511 0.000000 40 H 6.526452 6.310848 4.945001 4.290606 0.000000 41 H 4.100049 4.783141 4.286676 4.943769 2.473745 42 H 2.673121 7.055219 8.455068 10.365388 8.872113 43 H 3.378780 6.106332 7.748912 9.869355 9.142152 41 42 43 41 H 0.000000 42 H 6.512704 0.000000 43 H 6.771137 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356215 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709718729 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357596816 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= 0.000051 -0.000029 0.000016 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3200. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2872 2707. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3200. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1218 919. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000567 -0.000000178 -0.000000371 2 9 -0.000001722 0.000001607 0.000000714 3 9 0.000000246 -0.000000006 0.000000075 4 8 -0.000001151 -0.000000011 -0.000000406 5 1 -0.000001210 0.000000384 -0.000000153 6 7 -0.000002161 -0.000000237 -0.000000965 7 7 -0.000001138 -0.000000326 -0.000000729 8 7 -0.000001165 -0.000000440 -0.000000779 9 7 0.000000599 -0.000000186 0.000000080 10 7 0.000003287 -0.000000408 0.000000939 11 6 -0.000001603 -0.000000183 -0.000000818 12 6 -0.000001775 -0.000000347 -0.000001046 13 6 -0.000000644 -0.000000529 -0.000000719 14 6 -0.000000609 -0.000000057 -0.000000242 15 6 -0.000000690 0.000000498 0.000000059 16 6 -0.000001229 0.000000804 0.000000206 17 6 -0.000001254 0.000001143 0.000000509 18 6 -0.000000730 0.000001227 0.000000755 19 6 -0.000000179 0.000000732 0.000000659 20 6 -0.000000249 0.000000445 0.000000229 21 6 -0.000000045 -0.000000145 -0.000000082 22 6 0.000000096 -0.000000049 -0.000000119 23 6 0.000000026 -0.000000180 -0.000000127 24 6 0.000000550 -0.000000221 0.000000038 25 6 0.000001186 -0.000000273 0.000000258 26 6 0.000001188 -0.000000321 0.000000168 27 6 0.000001750 -0.000000358 0.000000356 28 6 0.000002267 -0.000000330 0.000000590 29 6 0.000002243 -0.000000278 0.000000644 30 6 0.000001708 -0.000000215 0.000000495 31 6 0.000002848 -0.000000402 0.000000741 32 1 -0.000001769 -0.000000115 -0.000000787 33 1 -0.000001965 -0.000000376 -0.000001087 34 1 -0.000001576 0.000000823 0.000000097 35 1 -0.000000781 0.000001547 0.000001018 36 1 0.000000376 -0.000000133 0.000000027 37 1 -0.000000108 -0.000000234 -0.000000226 38 1 0.000000787 -0.000000366 -0.000000014 39 1 0.000001745 -0.000000428 0.000000306 40 1 0.000002676 -0.000000249 0.000000834 41 1 0.000001690 -0.000000171 0.000000510 42 1 -0.000000240 -0.000000650 -0.000000649 43 1 -0.000000707 -0.000000810 -0.000000988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003287 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000021 Search for a local minimum. Step number 87 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 87 DE= -5.14D-11 DEPred=-7.09D-12 R= 7.25D+00 Trust test= 7.25D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 1 0 -1 1 0 Eigenvalues --- 0.00105 0.00381 0.00544 0.00637 0.01106 Eigenvalues --- 0.01183 0.01366 0.01513 0.01610 0.01840 Eigenvalues --- 0.01854 0.01880 0.01936 0.02072 0.02119 Eigenvalues --- 0.02122 0.02158 0.02183 0.02188 0.02224 Eigenvalues --- 0.02227 0.02237 0.02251 0.02254 0.02262 Eigenvalues --- 0.02308 0.02363 0.02472 0.02491 0.02523 Eigenvalues --- 0.02637 0.03563 0.03672 0.04753 0.05364 Eigenvalues --- 0.05567 0.06447 0.06502 0.07052 0.07483 Eigenvalues --- 0.07942 0.08220 0.09274 0.12140 0.12806 Eigenvalues --- 0.15431 0.15657 0.15889 0.15980 0.15987 Eigenvalues --- 0.16002 0.16009 0.16024 0.16050 0.16133 Eigenvalues --- 0.16147 0.16733 0.19821 0.21796 0.22050 Eigenvalues --- 0.22670 0.23021 0.23350 0.23623 0.23731 Eigenvalues --- 0.23967 0.24307 0.24847 0.24936 0.25023 Eigenvalues --- 0.25229 0.25778 0.25833 0.26084 0.26990 Eigenvalues --- 0.28238 0.29490 0.33108 0.33776 0.34856 Eigenvalues --- 0.34896 0.35409 0.35517 0.35805 0.35864 Eigenvalues --- 0.35877 0.35913 0.35954 0.36096 0.36250 Eigenvalues --- 0.36366 0.36473 0.37029 0.38684 0.40816 Eigenvalues --- 0.41183 0.41492 0.42307 0.42353 0.42981 Eigenvalues --- 0.43943 0.45214 0.45241 0.46251 0.46596 Eigenvalues --- 0.46988 0.47269 0.47454 0.48420 0.50001 Eigenvalues --- 0.50308 0.52118 0.52416 0.52642 0.53694 Eigenvalues --- 0.54346 0.54681 0.55620 0.56883 0.57324 Eigenvalues --- 0.60984 0.67352 1.28757 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-9.72311133D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.05353088D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003752 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 -0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 -0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91886 -0.00000 0.00000 0.00000 0.00000 2.91886 R19 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 -0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 -0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 -0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 -0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 -0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 -0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13431 D5 -2.85222 0.00000 0.00000 0.00000 0.00000 -2.85222 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 0.00000 0.00000 3.02519 D19 -0.11895 0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09302 D46 -3.03093 0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90183 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00001 0.00001 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07771 0.00000 0.00000 0.00006 0.00006 -3.07765 D80 0.06457 0.00000 0.00000 0.00006 0.00006 0.06463 D81 0.07530 0.00000 0.00000 0.00006 0.00006 0.07536 D82 -3.06561 0.00000 0.00000 0.00006 0.00006 -3.06555 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00001 0.00001 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 -0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-8.944508D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233962 5.336064 7.763112 2 9 0 -0.209398 7.358293 1.454098 3 9 0 3.029562 10.099840 4.840816 4 8 0 2.783122 5.893664 5.091162 5 1 0 1.838034 5.707575 5.036008 6 7 0 4.851963 6.240104 1.504169 7 7 0 4.808770 8.241227 2.550053 8 7 0 4.710838 7.232896 3.444445 9 7 0 1.916307 7.709221 8.767770 10 7 0 -0.156709 9.187806 15.911228 11 6 0 4.895030 7.593321 1.406767 12 6 0 4.725914 6.052015 2.801496 13 6 0 4.463368 7.507973 4.834623 14 6 0 2.973940 7.286568 5.178663 15 6 0 2.074391 8.054484 4.161651 16 6 0 1.282075 7.344793 3.260260 17 6 0 0.549359 8.050819 2.323636 18 6 0 0.525412 9.443979 2.303929 19 6 0 1.347053 10.131596 3.171367 20 6 0 2.119890 9.440135 4.055791 21 6 0 2.621982 7.813803 6.505053 22 6 0 2.249851 7.098283 7.625129 23 6 0 1.780198 5.496557 9.376802 24 6 0 1.658573 6.838350 9.749277 25 6 0 1.271825 7.320941 11.080665 26 6 0 1.069439 6.441032 12.146922 27 6 0 0.701858 6.917132 13.391369 28 6 0 0.532261 8.290730 13.584712 29 6 0 0.734559 9.179567 12.524837 30 6 0 1.101581 8.693337 11.284908 31 6 0 0.152074 8.786244 14.868942 32 1 0 4.999131 8.114550 0.469855 33 1 0 4.645927 5.110872 3.316838 34 1 0 1.267077 6.266255 3.226284 35 1 0 -0.180077 9.936469 1.642539 36 1 0 2.637970 8.887358 6.627331 37 1 0 1.614045 4.623523 9.985535 38 1 0 1.201975 5.376805 12.016287 39 1 0 0.547093 6.233945 14.213275 40 1 0 0.602706 10.240431 12.678909 41 1 0 1.259810 9.370012 10.458548 42 1 0 4.745254 8.537386 5.020328 43 1 0 5.057007 6.840049 5.455608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061379 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932398 4.220820 0.000000 5 H 2.780625 4.443751 4.555198 0.964812 0.000000 6 N 6.844383 5.183651 5.417741 4.155315 4.673462 7 N 6.499661 5.211785 3.444940 4.008932 4.628675 8 N 5.327642 5.309042 3.604984 2.867283 3.621144 9 N 2.596559 7.624406 4.730261 4.191070 4.235417 10 N 9.324324 14.572526 11.555871 11.686223 11.591437 11 C 7.251180 5.110055 4.642768 4.574249 5.106139 12 C 5.598218 5.280071 4.839558 3.007006 3.667633 13 C 4.273580 5.769324 2.962028 2.344149 3.189728 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515063 3.609878 2.357350 2.456711 2.515620 16 C 5.021629 2.342412 3.625211 2.776890 2.478478 17 C 6.308382 1.345883 4.084861 4.159593 3.808994 18 C 7.042499 2.369018 3.624460 5.046846 4.811231 19 C 6.698348 3.614244 2.370423 4.869083 4.825962 20 C 5.531784 4.065521 1.370758 3.753575 3.869401 21 C 2.805792 5.808300 2.856881 2.389977 2.684933 22 C 1.767684 6.648093 4.167697 2.855954 2.967694 23 C 1.683940 8.378173 6.582271 4.419305 4.346304 24 C 2.555932 8.518782 6.050613 4.884166 4.850336 25 C 3.983918 9.739929 7.053201 6.339976 6.281832 26 C 4.668497 10.808019 8.402866 7.281489 7.189840 27 C 6.043542 11.980127 9.415934 8.618155 8.518567 28 C 6.746619 12.188983 9.271738 9.107837 9.025413 29 C 6.300377 11.259190 8.072058 8.381724 8.327961 30 C 4.995660 10.007289 6.871804 7.002017 6.964617 31 C 8.168894 13.495471 10.515170 10.530642 10.440654 32 H 8.279960 5.354385 5.189015 5.585652 6.052752 33 H 5.063362 5.665235 5.461222 2.689058 3.346022 34 H 4.731060 2.552091 4.517681 2.432074 1.978185 35 H 8.028246 2.585220 4.534033 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142720 7.646037 5.189884 5.071800 38 H 4.376775 10.838731 8.782626 7.122115 7.016999 39 H 6.727281 12.830940 10.437950 9.398327 9.282554 40 H 7.132943 11.617341 8.206407 9.012353 8.971441 41 H 4.948443 9.342682 5.934947 6.573759 6.568997 42 H 4.906925 6.217462 2.327463 3.293061 4.057093 43 H 3.944126 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441562 12 C 1.316937 2.205162 1.344653 6.799754 14.336606 13 C 3.584748 2.424092 1.438577 4.690167 12.118503 14 C 4.257225 3.344782 2.455037 3.765490 11.340353 15 C 4.250775 3.179457 2.853111 4.621745 12.013109 16 C 4.128958 3.707501 3.435529 5.555873 12.865216 17 C 4.739475 4.269672 4.386698 6.596370 13.653348 18 C 5.442745 4.455821 4.869030 6.835584 13.626793 19 C 5.496149 3.992869 4.448829 6.124678 12.862974 20 C 4.920893 3.306765 3.458129 5.023968 12.074683 21 C 5.697209 4.539466 3.750746 2.372510 9.903794 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483333 7.956755 6.840788 2.298984 7.750849 24 C 8.862135 7.982520 7.015903 1.337236 6.839944 25 C 10.280801 9.280530 8.375346 2.432201 5.372172 26 C 11.296728 10.455773 9.466781 3.707312 4.818527 27 C 12.609015 11.668508 10.729070 4.845613 3.498969 28 C 12.992475 11.834470 11.018373 5.045460 2.586909 29 C 12.126358 10.815543 10.102170 4.204045 3.501724 30 C 10.758558 9.499755 8.753999 2.822809 4.819816 31 C 14.394059 13.180928 12.398159 6.441801 1.158861 32 H 2.145929 2.092728 3.115864 8.861348 16.314734 33 H 2.145550 3.227011 2.126848 6.626832 14.082093 34 H 3.977156 4.111130 3.583501 5.762961 13.094672 35 H 6.245294 5.346590 5.871731 7.753991 14.288336 36 H 6.177095 4.664124 4.143041 2.547604 9.700064 37 H 9.221227 8.864561 7.693167 3.331043 7.686487 38 H 11.161197 10.527272 9.446358 4.062425 5.616076 39 H 13.418394 12.578625 11.588890 5.805576 3.479034 40 H 12.606888 11.148162 10.545015 4.840411 3.483190 41 H 10.143017 8.741485 8.103981 2.459257 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960936 43 H 4.001980 3.235300 2.078205 4.646491 11.916996 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244041 3.200696 1.544597 0.000000 15 C 3.969642 3.590331 2.541413 1.559871 0.000000 16 C 4.068249 3.706989 3.553291 2.558529 1.394249 17 C 4.464842 4.654802 4.681795 3.822807 2.388312 18 C 4.829430 5.421919 5.065573 4.349001 2.789473 19 C 4.705825 5.310036 4.400141 3.843200 2.413313 20 C 4.257869 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522046 3.585307 2.558310 3.597331 23 C 8.810224 7.226369 5.645935 4.717364 5.816127 24 C 8.980095 7.635349 5.698166 4.777195 5.733537 25 C 10.333736 9.060107 7.016692 6.142638 7.003924 26 C 11.459226 10.042815 8.131841 7.273149 8.208393 27 C 12.714976 11.361640 9.365680 8.529207 9.400272 28 C 12.954631 11.784580 9.624467 8.810891 9.551338 29 C 11.976526 10.966123 8.708480 7.909775 8.544228 30 C 10.638513 9.595867 7.369727 6.539951 7.217707 31 C 14.323018 13.191636 10.995853 10.203600 10.903066 32 H 1.077182 3.124939 4.439164 5.192285 4.710315 33 H 3.142129 1.075976 2.843078 3.315959 3.998919 34 H 4.270104 3.491403 3.787466 2.786791 2.173575 35 H 5.594877 6.364033 6.135844 5.428995 3.869163 36 H 5.832936 5.199586 2.906645 2.184959 2.662871 37 H 9.652970 7.958312 6.555196 5.661019 6.775030 38 H 11.450481 9.888702 8.170365 7.317114 8.344242 39 H 13.592612 12.154190 10.243020 9.413915 10.328705 40 H 12.348782 11.493779 9.159905 8.402485 8.915599 41 H 9.914948 9.036228 6.734872 5.929264 6.484217 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672921 4.970163 4.255710 2.982605 22 C 4.477660 5.648436 6.065571 5.463701 4.270988 23 C 6.409070 7.601734 8.196472 7.757488 6.631768 24 C 6.519629 7.605299 7.969100 7.362840 6.276773 25 C 7.820448 8.817042 9.060657 8.394191 7.386410 26 C 8.935030 9.967891 10.305250 9.708652 8.692783 27 C 10.156718 11.126689 11.373101 10.733010 9.773913 28 C 10.394774 11.263644 11.339581 10.606151 9.728414 29 C 9.460367 10.265128 10.226466 9.421725 8.585556 30 C 8.139173 9.001232 9.030693 8.243689 7.338583 31 C 11.752284 12.573121 12.587754 11.835168 11.010182 32 H 4.711198 4.820896 5.014516 4.970343 4.786036 33 H 4.038453 5.139223 6.064688 6.009276 5.066500 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262564 8.460769 9.133947 8.766016 7.656206 38 H 8.974820 10.075899 10.551281 10.042992 8.984582 39 H 11.033708 12.027657 12.334395 11.736923 10.766978 40 H 9.877105 10.584371 10.405793 9.537256 8.792070 41 H 7.477791 8.271747 8.187956 7.327389 6.460647 42 H 4.063708 5.011430 5.099783 4.184248 2.939016 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547542 1.468014 0.000000 26 C 6.010456 4.719318 3.011773 2.500729 1.397178 27 C 7.205015 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203005 4.253064 2.785264 29 C 6.454879 5.534888 4.956616 3.746843 2.414286 30 C 5.092368 4.154119 3.784283 2.471717 1.397916 31 C 8.775006 7.728047 6.605788 5.681092 4.213312 32 H 6.493451 7.732353 9.825940 9.944631 11.274392 33 H 4.644018 5.315294 6.714485 7.299639 8.749056 34 H 3.870530 4.583444 6.219694 6.559725 7.924878 35 H 6.000108 7.053456 9.130954 8.871199 9.900870 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931295 38 H 6.191048 4.831542 2.704730 2.735677 2.158687 39 H 8.137432 6.859310 5.045370 4.639825 3.394118 40 H 6.934154 6.174696 5.898706 4.612131 3.394926 41 H 4.461773 3.764200 4.055198 2.659209 2.141463 42 H 2.690030 3.883689 6.084165 5.897226 7.090285 43 H 2.824691 3.557194 5.283768 5.475852 6.797068 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433706 13.669890 13.855809 12.831345 11.510485 33 H 9.619302 10.968793 11.509256 10.800014 9.427968 34 H 8.924539 10.201572 10.579957 9.758793 8.417811 35 H 11.140980 12.162616 12.076067 10.946866 9.806289 36 H 6.237844 7.306335 7.293499 6.203945 4.908275 37 H 2.876026 4.206237 5.250975 5.289526 4.302834 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400257 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288224 9.436557 9.547713 8.533213 7.248837 43 H 7.799590 9.052601 9.415952 8.609930 7.284286 31 32 33 34 35 31 C 0.000000 32 H 15.207854 0.000000 33 H 12.928812 4.153570 0.000000 34 H 11.964325 4.994229 3.572078 0.000000 35 H 13.280477 5.614159 7.027090 4.251232 0.000000 36 H 8.608952 6.639791 5.408614 4.507400 5.821527 37 H 6.581282 10.686171 7.341753 6.964656 10.052455 38 H 4.567735 12.459283 9.360125 8.835129 11.415571 39 H 2.664615 14.568421 11.695899 11.010603 13.124819 40 H 2.667203 13.149484 11.415270 10.275582 11.068270 41 H 4.584696 10.739306 8.978312 7.870134 8.950764 42 H 10.869886 4.577122 3.827890 4.524859 6.133985 43 H 10.791520 5.146400 2.780895 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589910 2.204810 0.000000 39 H 8.304150 4.648185 2.447512 0.000000 40 H 6.526462 6.310841 4.945002 4.290606 0.000000 41 H 4.100062 4.783135 4.286676 4.943769 2.473746 42 H 2.673122 7.055217 8.455031 10.365359 8.872143 43 H 3.378780 6.106327 7.748863 9.869317 9.142181 41 42 43 41 H 0.000000 42 H 6.512743 0.000000 43 H 6.771177 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356219 0.0584773 0.0557155 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7707898002 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7355776099 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2963 851. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2963 851. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 A.U. after 5 cycles NFock= 5 Conv=0.96D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000509 -0.000000122 -0.000000312 2 9 -0.000001753 0.000001562 0.000000674 3 9 0.000000278 -0.000000015 0.000000106 4 8 -0.000001145 0.000000093 -0.000000441 5 1 -0.000001252 0.000000354 -0.000000153 6 7 -0.000002099 -0.000000188 -0.000001011 7 7 -0.000001083 -0.000000326 -0.000000693 8 7 -0.000001166 -0.000000384 -0.000000840 9 7 0.000000600 -0.000000160 0.000000123 10 7 0.000003291 -0.000000425 0.000000902 11 6 -0.000001691 -0.000000254 -0.000000816 12 6 -0.000001795 -0.000000339 -0.000000984 13 6 -0.000000647 -0.000000511 -0.000000727 14 6 -0.000000658 -0.000000068 -0.000000338 15 6 -0.000000665 0.000000342 0.000000092 16 6 -0.000001152 0.000000800 0.000000276 17 6 -0.000001198 0.000001248 0.000000588 18 6 -0.000000768 0.000001184 0.000000742 19 6 -0.000000297 0.000000870 0.000000529 20 6 -0.000000203 0.000000334 0.000000296 21 6 -0.000000045 -0.000000059 -0.000000089 22 6 0.000000008 -0.000000190 -0.000000083 23 6 0.000000006 -0.000000223 -0.000000182 24 6 0.000000654 -0.000000195 0.000000020 25 6 0.000001150 -0.000000256 0.000000217 26 6 0.000001181 -0.000000338 0.000000190 27 6 0.000001711 -0.000000409 0.000000335 28 6 0.000002264 -0.000000340 0.000000602 29 6 0.000002288 -0.000000256 0.000000641 30 6 0.000001719 -0.000000221 0.000000460 31 6 0.000002838 -0.000000359 0.000000814 32 1 -0.000001770 -0.000000116 -0.000000783 33 1 -0.000001953 -0.000000386 -0.000001102 34 1 -0.000001579 0.000000819 0.000000085 35 1 -0.000000753 0.000001543 0.000001046 36 1 0.000000364 -0.000000132 0.000000033 37 1 -0.000000112 -0.000000215 -0.000000254 38 1 0.000000754 -0.000000352 -0.000000006 39 1 0.000001731 -0.000000432 0.000000305 40 1 0.000002688 -0.000000230 0.000000840 41 1 0.000001717 -0.000000168 0.000000526 42 1 -0.000000244 -0.000000654 -0.000000657 43 1 -0.000000706 -0.000000827 -0.000000972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003291 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000022 Search for a local minimum. Step number 88 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 88 DE= 3.05D-11 DEPred=-8.94D-12 R=-3.41D+00 Trust test=-3.41D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00102 0.00370 0.00544 0.00637 0.01111 Eigenvalues --- 0.01186 0.01370 0.01511 0.01610 0.01839 Eigenvalues --- 0.01847 0.01879 0.01949 0.02072 0.02119 Eigenvalues --- 0.02121 0.02155 0.02183 0.02188 0.02224 Eigenvalues --- 0.02227 0.02236 0.02252 0.02255 0.02263 Eigenvalues --- 0.02308 0.02364 0.02472 0.02491 0.02523 Eigenvalues --- 0.02637 0.03564 0.03674 0.04747 0.05363 Eigenvalues --- 0.05567 0.06450 0.06503 0.07055 0.07486 Eigenvalues --- 0.07940 0.08219 0.09276 0.12134 0.12806 Eigenvalues --- 0.15416 0.15661 0.15892 0.15980 0.15987 Eigenvalues --- 0.16002 0.16009 0.16024 0.16050 0.16133 Eigenvalues --- 0.16147 0.16735 0.19831 0.21818 0.22050 Eigenvalues --- 0.22676 0.23021 0.23358 0.23623 0.23728 Eigenvalues --- 0.23967 0.24303 0.24845 0.24936 0.25025 Eigenvalues --- 0.25231 0.25773 0.25831 0.26085 0.26986 Eigenvalues --- 0.28238 0.29510 0.33107 0.33764 0.34861 Eigenvalues --- 0.34895 0.35412 0.35517 0.35805 0.35864 Eigenvalues --- 0.35877 0.35914 0.35954 0.36096 0.36251 Eigenvalues --- 0.36367 0.36472 0.37037 0.38695 0.40813 Eigenvalues --- 0.41189 0.41541 0.42307 0.42350 0.42981 Eigenvalues --- 0.43949 0.45214 0.45252 0.46252 0.46603 Eigenvalues --- 0.46991 0.47269 0.47453 0.48420 0.49995 Eigenvalues --- 0.50304 0.52117 0.52405 0.52643 0.53700 Eigenvalues --- 0.54344 0.54682 0.55631 0.56893 0.57328 Eigenvalues --- 0.61000 0.67383 1.28758 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-9.91599322D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02465939D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004194 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 -0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 -0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 -0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 -0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 -0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 -0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 -0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 -0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 -0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 -0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 -0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 -0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 -0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00001 0.00001 3.13432 D5 -2.85222 -0.00000 0.00000 0.00000 0.00000 -2.85222 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02519 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09302 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90183 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 0.00000 0.00000 0.00000 0.00000 3.13529 D77 -3.12907 0.00000 0.00000 -0.00001 -0.00001 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07765 -0.00000 0.00000 -0.00007 -0.00007 -3.07771 D80 0.06463 -0.00000 0.00000 -0.00006 -0.00006 0.06456 D81 0.07536 -0.00000 0.00000 -0.00007 -0.00007 0.07529 D82 -3.06555 -0.00000 0.00000 -0.00007 -0.00007 -3.06562 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00001 -0.00001 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00001 -0.00001 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 -0.00000 0.00000 0.00001 0.00001 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000255 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.037415D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233985 5.336064 7.763116 2 9 0 -0.209407 7.358260 1.454112 3 9 0 3.029545 10.099841 4.840811 4 8 0 2.783142 5.893664 5.091165 5 1 0 1.838056 5.707566 5.036014 6 7 0 4.851969 6.240120 1.504165 7 7 0 4.808758 8.241244 2.550048 8 7 0 4.710841 7.232913 3.444440 9 7 0 1.916313 7.709220 8.767770 10 7 0 -0.156720 9.187812 15.911221 11 6 0 4.895021 7.593338 1.406762 12 6 0 4.725927 6.052031 2.801493 13 6 0 4.463373 7.507988 4.834619 14 6 0 2.973948 7.286569 5.178664 15 6 0 2.074388 8.054475 4.161654 16 6 0 1.282075 7.344776 3.260268 17 6 0 0.549348 8.050795 2.323646 18 6 0 0.525388 9.443954 2.303938 19 6 0 1.347027 10.131580 3.171370 20 6 0 2.119875 9.440127 4.055792 21 6 0 2.621988 7.813804 6.505054 22 6 0 2.249863 7.098282 7.625131 23 6 0 1.780216 5.496556 9.376804 24 6 0 1.658581 6.838348 9.749277 25 6 0 1.271827 7.320941 11.080664 26 6 0 1.069367 6.441027 12.146904 27 6 0 0.701782 6.917129 13.391349 28 6 0 0.532257 8.290733 13.584709 29 6 0 0.734629 9.179574 12.524851 30 6 0 1.101654 8.693343 11.284924 31 6 0 0.152066 8.786249 14.868936 32 1 0 4.999112 8.114567 0.469849 33 1 0 4.645952 5.110888 3.316836 34 1 0 1.267086 6.266238 3.226292 35 1 0 -0.180110 9.936437 1.642551 36 1 0 2.637968 8.887359 6.627330 37 1 0 1.614072 4.623521 9.985539 38 1 0 1.201841 5.376795 12.016255 39 1 0 0.546958 6.233937 14.213240 40 1 0 0.602832 10.240443 12.678936 41 1 0 1.259940 9.370021 10.458578 42 1 0 4.745250 8.537404 5.020323 43 1 0 5.057020 6.840069 5.455602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061372 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784209 4.932397 4.220820 0.000000 5 H 2.780623 4.443750 4.555198 0.964812 0.000000 6 N 6.844387 5.183654 5.417737 4.155315 4.673462 7 N 6.499663 5.211786 3.444935 4.008931 4.628674 8 N 5.327646 5.309045 3.604981 2.867283 3.621144 9 N 2.596559 7.624398 4.730261 4.191070 4.235416 10 N 9.324326 14.572509 11.555867 11.686224 11.591435 11 C 7.251182 5.110057 4.642763 4.574248 5.106138 12 C 5.598222 5.280075 4.839555 3.007007 3.667634 13 C 4.273584 5.769326 2.962027 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408633 1.950346 15 C 4.515060 3.609878 2.357350 2.456711 2.515619 16 C 5.021624 2.342412 3.625211 2.776889 2.478476 17 C 6.308376 1.345883 4.084860 4.159592 3.808993 18 C 7.042492 2.369018 3.624460 5.046845 4.811230 19 C 6.698343 3.614244 2.370423 4.869083 4.825961 20 C 5.531782 4.065520 1.370758 3.753574 3.869401 21 C 2.805791 5.808298 2.856881 2.389977 2.684933 22 C 1.767684 6.648087 4.167697 2.855955 2.967693 23 C 1.683940 8.378162 6.582271 4.419306 4.346301 24 C 2.555932 8.518771 6.050613 4.884167 4.850333 25 C 3.983919 9.739915 7.053200 6.339976 6.281830 26 C 4.668498 10.807977 8.402869 7.281489 7.189826 27 C 6.043543 11.980087 9.415935 8.618155 8.518555 28 C 6.746621 12.188968 9.271735 9.107838 9.025411 29 C 6.300378 11.259203 8.072051 8.381725 8.327969 30 C 4.995661 10.007307 6.871797 7.002019 6.964627 31 C 8.168895 13.495456 10.515166 10.530643 10.440652 32 H 8.279961 5.354386 5.189009 5.585651 6.052751 33 H 5.063368 5.665239 5.461220 2.689060 3.346025 34 H 4.731056 2.552091 4.517681 2.432074 1.978184 35 H 8.028239 2.585220 4.534032 6.084227 5.785493 36 H 3.750322 6.099826 2.194332 3.367951 3.644617 37 H 2.414782 9.142708 7.646036 5.189883 5.071797 38 H 4.376776 10.838666 8.782634 7.122117 7.016976 39 H 6.727283 12.830882 10.437953 9.398328 9.282536 40 H 7.132944 11.617374 8.206395 9.012354 8.971456 41 H 4.948444 9.342728 5.934934 6.573761 6.569018 42 H 4.906928 6.217464 2.327462 3.293060 4.057093 43 H 3.944132 6.634432 3.887767 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970966 6.878181 6.031095 0.000000 10 N 15.535093 14.285409 13.525362 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799756 14.336609 13 C 3.584748 2.424092 1.438577 4.690169 12.118506 14 C 4.257225 3.344780 2.455037 3.765490 11.340352 15 C 4.250775 3.179455 2.853111 4.621742 12.013102 16 C 4.128960 3.707501 3.435531 5.555868 12.865206 17 C 4.739477 4.269673 4.386700 6.596363 13.653334 18 C 5.442747 4.455821 4.869031 6.835577 13.626777 19 C 5.496149 3.992868 4.448830 6.124672 12.862960 20 C 4.920892 3.306762 3.458128 5.023965 12.074674 21 C 5.697209 4.539465 3.750746 2.372510 9.903792 22 C 6.706238 5.797480 4.853114 1.337956 8.877898 23 C 8.483337 7.956757 6.840793 2.298984 7.750851 24 C 8.862138 7.982521 7.015907 1.337236 6.839945 25 C 10.280804 9.280531 8.375350 2.432201 5.372172 26 C 11.296740 10.455787 9.466799 3.707313 4.818527 27 C 12.609026 11.668520 10.729085 4.845614 3.498969 28 C 12.992477 11.834469 11.018375 5.045459 2.586909 29 C 12.126352 10.815530 10.102159 4.204042 3.501724 30 C 10.758551 9.499741 8.753986 2.822805 4.819816 31 C 14.394061 13.180927 12.398161 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314731 33 H 2.145550 3.227011 2.126848 6.626836 14.082099 34 H 3.977159 4.111131 3.583504 5.762957 13.094664 35 H 6.245296 5.346591 5.871733 7.753982 14.288315 36 H 6.177094 4.664121 4.143040 2.547604 9.700061 37 H 9.221230 8.864563 7.693171 3.331043 7.686493 38 H 11.161219 10.527298 9.446389 4.062429 5.616076 39 H 13.418411 12.578644 11.588914 5.805577 3.479034 40 H 12.606874 11.148139 10.544994 4.840407 3.483191 41 H 10.143001 8.741459 8.103955 2.459251 5.636616 42 H 4.201460 2.488776 2.046042 4.767823 11.960936 43 H 4.001979 3.235301 2.078205 4.646496 11.917002 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969640 3.590331 2.541413 1.559871 0.000000 16 C 4.068249 3.706991 3.553291 2.558529 1.394249 17 C 4.464842 4.654805 4.681796 3.822807 2.388312 18 C 4.829430 5.421921 5.065574 4.349001 2.789473 19 C 4.705824 5.310037 4.400142 3.843200 2.413313 20 C 4.257866 4.454656 3.135557 2.574508 1.390433 21 C 5.586400 4.609422 2.504910 1.470089 2.418535 22 C 6.775696 5.522049 3.585309 2.558310 3.597328 23 C 8.810226 7.226375 5.645940 4.717364 5.816123 24 C 8.980096 7.635354 5.698170 4.777196 5.733533 25 C 10.333737 9.060112 7.016696 6.142638 7.003919 26 C 11.459236 10.042831 8.131862 7.273152 8.208380 27 C 12.714985 11.361654 9.365698 8.529210 9.400259 28 C 12.954631 11.784583 9.624470 8.810890 9.551332 29 C 11.976515 10.966115 8.708467 7.909771 8.544230 30 C 10.638503 9.595858 7.369712 6.539948 7.217711 31 C 14.323017 13.191640 10.995856 10.203599 10.903060 32 H 1.077182 3.124939 4.439164 5.192284 4.710313 33 H 3.142129 1.075976 2.843078 3.315960 3.998921 34 H 4.270105 3.491407 3.787467 2.786792 2.173575 35 H 5.594878 6.364036 6.135845 5.428994 3.869163 36 H 5.832933 5.199586 2.906644 2.184959 2.662870 37 H 9.652971 7.958317 6.555199 5.661019 6.775026 38 H 11.450502 9.888730 8.170402 7.317121 8.344224 39 H 13.592627 12.154211 10.243048 9.413919 10.328687 40 H 12.348764 11.493764 9.159880 8.402479 8.915606 41 H 9.914928 9.036210 6.734840 5.929257 6.484230 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121501 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541750 4.672919 4.970160 4.255709 2.982604 22 C 4.477656 5.648431 6.065566 5.463698 4.270985 23 C 6.409063 7.601724 8.196462 7.757481 6.631764 24 C 6.519622 7.605289 7.969090 7.362832 6.276769 25 C 7.820440 8.817031 9.060645 8.394181 7.386405 26 C 8.935005 9.967856 10.305215 9.708629 8.692771 27 C 10.156694 11.126656 11.373067 10.732987 9.773901 28 C 10.394765 11.263631 11.339566 10.606139 9.728407 29 C 9.460375 10.265138 10.226473 9.421727 8.585555 30 C 8.139183 9.001245 9.030704 8.243694 7.338584 31 C 11.752275 12.573107 12.587738 11.835155 11.010174 32 H 4.711198 4.820896 5.014515 4.970341 4.786032 33 H 4.038456 5.139226 6.064691 6.009278 5.066501 34 H 1.079177 2.124750 3.390978 3.866559 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844018 3.893363 2.680818 37 H 7.262556 8.460759 9.133937 8.766009 7.656202 38 H 8.974782 10.075847 10.551232 10.042960 8.984566 39 H 11.033674 12.027610 12.334348 11.736891 10.766962 40 H 9.877124 10.584397 10.405815 9.537268 8.792073 41 H 7.477819 8.271784 8.187991 7.327411 6.460656 42 H 4.063710 5.011432 5.099786 4.184249 2.939017 43 H 4.395956 5.620864 6.103187 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796046 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719320 3.011774 2.500730 1.397178 27 C 7.205018 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253065 2.785265 29 C 6.454875 5.534886 4.956619 3.746843 2.414286 30 C 5.092364 4.154117 3.784285 2.471717 1.397916 31 C 8.775004 7.728047 6.605790 5.681093 4.213312 32 H 6.493449 7.732352 9.825942 9.944631 11.274392 33 H 4.644020 5.315298 6.714492 7.299645 8.749062 34 H 3.870529 4.583440 6.219687 6.559719 7.924871 35 H 6.000105 7.053450 9.130942 8.871187 9.900855 36 H 1.080614 2.084953 4.448921 3.860596 4.914488 37 H 4.827792 3.478534 1.077196 2.227838 2.931298 38 H 6.191056 4.831546 2.704729 2.735679 2.158688 39 H 8.137436 6.859312 5.045371 4.639825 3.394119 40 H 6.934147 6.174693 5.898710 4.612131 3.394926 41 H 4.461765 3.764196 4.055201 2.659209 2.141463 42 H 2.690030 3.883690 6.084169 5.897230 7.090288 43 H 2.824692 3.557198 5.283777 5.475860 6.797076 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433714 13.669896 13.855807 12.831334 11.510474 33 H 9.619321 10.968810 11.509262 10.800009 9.427962 34 H 8.924514 10.201549 10.579950 9.758803 8.417823 35 H 11.140939 12.162574 12.076048 10.946874 9.806302 36 H 6.237848 7.306338 7.293497 6.203938 4.908267 37 H 2.876027 4.206240 5.250980 5.289532 4.302840 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288249 9.436578 9.547715 8.533194 7.248816 43 H 7.799624 9.052630 9.415959 8.609914 7.284267 31 32 33 34 35 31 C 0.000000 32 H 15.207851 0.000000 33 H 12.928818 4.153570 0.000000 34 H 11.964317 4.994229 3.572082 0.000000 35 H 13.280458 5.614159 7.027093 4.251232 0.000000 36 H 8.608949 6.639788 5.408614 4.507400 5.821525 37 H 6.581287 10.686171 7.341759 6.964649 10.052444 38 H 4.567735 12.459300 9.360155 8.835090 11.415510 39 H 2.664615 14.568433 11.695923 11.010569 13.124761 40 H 2.667203 13.149466 11.415257 10.275603 11.068298 41 H 4.584696 10.739287 8.978295 7.870164 8.950805 42 H 10.869887 4.577123 3.827890 4.524860 6.133988 43 H 10.791527 5.146400 2.780893 4.434264 7.180138 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589919 2.204805 0.000000 39 H 8.304156 4.648186 2.447511 0.000000 40 H 6.526450 6.310849 4.945001 4.290606 0.000000 41 H 4.100047 4.783142 4.286676 4.943769 2.473745 42 H 2.673121 7.055220 8.455073 10.365391 8.872110 43 H 3.378780 6.106333 7.748919 9.869360 9.142149 41 42 43 41 H 0.000000 42 H 6.512700 0.000000 43 H 6.771133 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356215 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709915669 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357793760 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1949. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 1896 43. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1949. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1965 732. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000575 -0.000000189 -0.000000385 2 9 -0.000001720 0.000001613 0.000000721 3 9 0.000000241 -0.000000003 0.000000074 4 8 -0.000001152 -0.000000019 -0.000000406 5 1 -0.000001205 0.000000387 -0.000000150 6 7 -0.000002174 -0.000000247 -0.000000952 7 7 -0.000001153 -0.000000319 -0.000000732 8 7 -0.000001159 -0.000000442 -0.000000769 9 7 0.000000595 -0.000000191 0.000000084 10 7 0.000003284 -0.000000406 0.000000943 11 6 -0.000001584 -0.000000181 -0.000000809 12 6 -0.000001773 -0.000000352 -0.000001068 13 6 -0.000000636 -0.000000527 -0.000000726 14 6 -0.000000604 -0.000000065 -0.000000231 15 6 -0.000000696 0.000000528 0.000000048 16 6 -0.000001236 0.000000799 0.000000203 17 6 -0.000001262 0.000001127 0.000000497 18 6 -0.000000727 0.000001235 0.000000755 19 6 -0.000000161 0.000000715 0.000000678 20 6 -0.000000255 0.000000453 0.000000218 21 6 -0.000000045 -0.000000151 -0.000000071 22 6 0.000000110 -0.000000030 -0.000000127 23 6 0.000000030 -0.000000172 -0.000000112 24 6 0.000000541 -0.000000223 0.000000030 25 6 0.000001189 -0.000000279 0.000000264 26 6 0.000001189 -0.000000317 0.000000167 27 6 0.000001755 -0.000000360 0.000000354 28 6 0.000002265 -0.000000325 0.000000591 29 6 0.000002240 -0.000000280 0.000000638 30 6 0.000001705 -0.000000212 0.000000501 31 6 0.000002852 -0.000000406 0.000000735 32 1 -0.000001770 -0.000000115 -0.000000786 33 1 -0.000001966 -0.000000375 -0.000001086 34 1 -0.000001574 0.000000823 0.000000099 35 1 -0.000000783 0.000001548 0.000001013 36 1 0.000000376 -0.000000134 0.000000025 37 1 -0.000000108 -0.000000234 -0.000000224 38 1 0.000000791 -0.000000367 -0.000000014 39 1 0.000001746 -0.000000428 0.000000307 40 1 0.000002674 -0.000000251 0.000000834 41 1 0.000001687 -0.000000172 0.000000509 42 1 -0.000000241 -0.000000651 -0.000000649 43 1 -0.000000708 -0.000000808 -0.000000989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003284 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000027 Search for a local minimum. Step number 89 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 89 DE= -2.09D-11 DEPred=-1.04D-11 R= 2.02D+00 Trust test= 2.02D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00106 0.00382 0.00544 0.00637 0.01105 Eigenvalues --- 0.01183 0.01365 0.01513 0.01609 0.01840 Eigenvalues --- 0.01855 0.01880 0.01935 0.02072 0.02119 Eigenvalues --- 0.02122 0.02158 0.02183 0.02188 0.02224 Eigenvalues --- 0.02227 0.02237 0.02251 0.02254 0.02262 Eigenvalues --- 0.02308 0.02363 0.02472 0.02491 0.02523 Eigenvalues --- 0.02638 0.03564 0.03672 0.04754 0.05365 Eigenvalues --- 0.05567 0.06447 0.06503 0.07052 0.07482 Eigenvalues --- 0.07943 0.08220 0.09273 0.12141 0.12806 Eigenvalues --- 0.15421 0.15656 0.15888 0.15979 0.15987 Eigenvalues --- 0.16002 0.16009 0.16024 0.16049 0.16133 Eigenvalues --- 0.16147 0.16727 0.19818 0.21793 0.22050 Eigenvalues --- 0.22669 0.23021 0.23348 0.23621 0.23728 Eigenvalues --- 0.23967 0.24308 0.24846 0.24936 0.25024 Eigenvalues --- 0.25228 0.25778 0.25834 0.26089 0.26997 Eigenvalues --- 0.28245 0.29497 0.33109 0.33778 0.34856 Eigenvalues --- 0.34896 0.35409 0.35518 0.35805 0.35864 Eigenvalues --- 0.35877 0.35913 0.35954 0.36097 0.36251 Eigenvalues --- 0.36367 0.36473 0.37030 0.38682 0.40817 Eigenvalues --- 0.41181 0.41491 0.42311 0.42356 0.42981 Eigenvalues --- 0.43945 0.45216 0.45240 0.46252 0.46598 Eigenvalues --- 0.46989 0.47268 0.47456 0.48425 0.49997 Eigenvalues --- 0.50308 0.52114 0.52418 0.52641 0.53693 Eigenvalues --- 0.54341 0.54683 0.55620 0.56896 0.57333 Eigenvalues --- 0.60989 0.67349 1.28755 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-1.48240551D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.05851604D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004549 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 -0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 -0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91886 -0.00000 0.00000 0.00000 0.00000 2.91886 R19 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 -0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 -0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 -0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 -0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 -0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 -0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 -0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 -0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00001 -0.00001 3.13431 D5 -2.85222 0.00000 0.00000 0.00000 0.00000 -2.85222 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 0.00000 0.00000 3.02519 D19 -0.11895 0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 0.00000 0.00000 -2.44910 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09302 D46 -3.03093 0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90183 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13529 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00001 0.00001 -3.12907 D78 0.00169 0.00000 0.00000 0.00001 0.00001 0.00169 D79 -3.07771 0.00000 0.00000 0.00007 0.00007 -3.07764 D80 0.06456 0.00000 0.00000 0.00007 0.00007 0.06463 D81 0.07529 0.00000 0.00000 0.00007 0.00007 0.07537 D82 -3.06562 0.00000 0.00000 0.00007 0.00007 -3.06555 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00001 0.00001 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00001 0.00001 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 -0.00000 0.00000 -0.00001 -0.00001 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000277 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.329722D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233960 5.336064 7.763112 2 9 0 -0.209398 7.358296 1.454098 3 9 0 3.029564 10.099840 4.840816 4 8 0 2.783120 5.893664 5.091162 5 1 0 1.838032 5.707576 5.036008 6 7 0 4.851963 6.240103 1.504169 7 7 0 4.808771 8.241226 2.550054 8 7 0 4.710838 7.232895 3.444445 9 7 0 1.916306 7.709221 8.767770 10 7 0 -0.156708 9.187805 15.911229 11 6 0 4.895031 7.593320 1.406768 12 6 0 4.725913 6.052014 2.801496 13 6 0 4.463368 7.507972 4.834623 14 6 0 2.973940 7.286567 5.178663 15 6 0 2.074391 8.054484 4.161651 16 6 0 1.282075 7.344794 3.260260 17 6 0 0.549359 8.050822 2.323636 18 6 0 0.525414 9.443981 2.303929 19 6 0 1.347055 10.131597 3.171367 20 6 0 2.119892 9.440135 4.055791 21 6 0 2.621982 7.813803 6.505053 22 6 0 2.249851 7.098283 7.625129 23 6 0 1.780197 5.496557 9.376801 24 6 0 1.658572 6.838350 9.749276 25 6 0 1.271824 7.320941 11.080665 26 6 0 1.069445 6.441032 12.146924 27 6 0 0.701864 6.917132 13.391371 28 6 0 0.532261 8.290730 13.584712 29 6 0 0.734553 9.179566 12.524835 30 6 0 1.101575 8.693337 11.284907 31 6 0 0.152075 8.786244 14.868942 32 1 0 4.999132 8.114548 0.469856 33 1 0 4.645925 5.110871 3.316838 34 1 0 1.267076 6.266256 3.226284 35 1 0 -0.180076 9.936472 1.642539 36 1 0 2.637971 8.887358 6.627331 37 1 0 1.614042 4.623523 9.985535 38 1 0 1.201986 5.376806 12.016290 39 1 0 0.547104 6.233945 14.213278 40 1 0 0.602695 10.240430 12.678907 41 1 0 1.259799 9.370011 10.458545 42 1 0 4.745254 8.537385 5.020328 43 1 0 5.057007 6.840047 5.455608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061379 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932398 4.220820 0.000000 5 H 2.780625 4.443751 4.555198 0.964812 0.000000 6 N 6.844383 5.183651 5.417741 4.155315 4.673462 7 N 6.499661 5.211785 3.444940 4.008932 4.628675 8 N 5.327642 5.309043 3.604983 2.867283 3.621144 9 N 2.596559 7.624406 4.730261 4.191070 4.235417 10 N 9.324324 14.572526 11.555872 11.686223 11.591437 11 C 7.251180 5.110056 4.642768 4.574249 5.106139 12 C 5.598218 5.280071 4.839558 3.007006 3.667633 13 C 4.273580 5.769324 2.962028 2.344149 3.189728 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515063 3.609878 2.357350 2.456712 2.515620 16 C 5.021629 2.342412 3.625211 2.776890 2.478478 17 C 6.308382 1.345883 4.084861 4.159593 3.808994 18 C 7.042499 2.369018 3.624460 5.046846 4.811231 19 C 6.698348 3.614244 2.370423 4.869084 4.825962 20 C 5.531785 4.065521 1.370758 3.753575 3.869401 21 C 2.805792 5.808300 2.856881 2.389977 2.684933 22 C 1.767684 6.648093 4.167697 2.855954 2.967694 23 C 1.683940 8.378173 6.582271 4.419305 4.346305 24 C 2.555932 8.518782 6.050613 4.884166 4.850336 25 C 3.983918 9.739929 7.053201 6.339976 6.281833 26 C 4.668497 10.808022 8.402866 7.281489 7.189841 27 C 6.043542 11.980130 9.415934 8.618155 8.518568 28 C 6.746619 12.188983 9.271738 9.107837 9.025413 29 C 6.300377 11.259187 8.072059 8.381724 8.327960 30 C 4.995660 10.007287 6.871805 7.002017 6.964616 31 C 8.168894 13.495472 10.515170 10.530642 10.440654 32 H 8.279960 5.354385 5.189015 5.585652 6.052752 33 H 5.063362 5.665235 5.461222 2.689057 3.346022 34 H 4.731060 2.552091 4.517681 2.432074 1.978185 35 H 8.028246 2.585220 4.534033 6.084228 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142720 7.646037 5.189884 5.071801 38 H 4.376774 10.838736 8.782625 7.122115 7.017001 39 H 6.727281 12.830944 10.437949 9.398327 9.282556 40 H 7.132943 11.617337 8.206408 9.012353 8.971439 41 H 4.948443 9.342677 5.934948 6.573759 6.568995 42 H 4.906925 6.217462 2.327463 3.293061 4.057093 43 H 3.944126 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285412 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441562 12 C 1.316937 2.205162 1.344653 6.799754 14.336606 13 C 3.584748 2.424092 1.438577 4.690167 12.118503 14 C 4.257225 3.344782 2.455037 3.765490 11.340354 15 C 4.250776 3.179457 2.853111 4.621745 12.013109 16 C 4.128959 3.707501 3.435530 5.555873 12.865216 17 C 4.739476 4.269673 4.386698 6.596370 13.653349 18 C 5.442745 4.455821 4.869030 6.835584 13.626794 19 C 5.496149 3.992870 4.448829 6.124678 12.862975 20 C 4.920893 3.306765 3.458129 5.023968 12.074683 21 C 5.697209 4.539466 3.750746 2.372510 9.903794 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483333 7.956755 6.840788 2.298984 7.750848 24 C 8.862135 7.982520 7.015903 1.337236 6.839944 25 C 10.280801 9.280530 8.375346 2.432201 5.372172 26 C 11.296727 10.455772 9.466780 3.707312 4.818527 27 C 12.609014 11.668507 10.729068 4.845612 3.498969 28 C 12.992475 11.834470 11.018373 5.045460 2.586909 29 C 12.126359 10.815544 10.102171 4.204045 3.501724 30 C 10.758559 9.499756 8.754000 2.822809 4.819816 31 C 14.394059 13.180929 12.398159 6.441801 1.158861 32 H 2.145929 2.092728 3.115864 8.861348 16.314735 33 H 2.145550 3.227011 2.126848 6.626832 14.082093 34 H 3.977157 4.111130 3.583501 5.762961 13.094672 35 H 6.245295 5.346590 5.871732 7.753991 14.288336 36 H 6.177095 4.664124 4.143041 2.547604 9.700064 37 H 9.221227 8.864561 7.693167 3.331043 7.686486 38 H 11.161195 10.527270 9.446355 4.062424 5.616076 39 H 13.418393 12.578623 11.588888 5.805575 3.479034 40 H 12.606889 11.148164 10.545017 4.840411 3.483190 41 H 10.143018 8.741487 8.103983 2.459257 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960936 43 H 4.001980 3.235300 2.078205 4.646491 11.916996 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244041 3.200696 1.544597 0.000000 15 C 3.969642 3.590331 2.541413 1.559871 0.000000 16 C 4.068249 3.706989 3.553291 2.558529 1.394249 17 C 4.464842 4.654802 4.681795 3.822807 2.388312 18 C 4.829430 5.421919 5.065573 4.349001 2.789473 19 C 4.705826 5.310037 4.400141 3.843200 2.413313 20 C 4.257869 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522046 3.585307 2.558310 3.597331 23 C 8.810224 7.226369 5.645935 4.717364 5.816127 24 C 8.980095 7.635349 5.698165 4.777195 5.733537 25 C 10.333737 9.060107 7.016692 6.142638 7.003924 26 C 11.459225 10.042814 8.131839 7.273148 8.208394 27 C 12.714975 11.361639 9.365678 8.529207 9.400273 28 C 12.954632 11.784580 9.624467 8.810891 9.551338 29 C 11.976526 10.966123 8.708482 7.909775 8.544228 30 C 10.638514 9.595867 7.369729 6.539951 7.217706 31 C 14.323018 13.191636 10.995853 10.203600 10.903067 32 H 1.077182 3.124939 4.439164 5.192285 4.710315 33 H 3.142129 1.075976 2.843078 3.315959 3.998919 34 H 4.270104 3.491403 3.787466 2.786791 2.173575 35 H 5.594877 6.364034 6.135844 5.428995 3.869163 36 H 5.832936 5.199586 2.906645 2.184959 2.662870 37 H 9.652970 7.958312 6.555196 5.661019 6.775031 38 H 11.450479 9.888700 8.170362 7.317113 8.344243 39 H 13.592611 12.154188 10.243018 9.413915 10.328706 40 H 12.348784 11.493781 9.159907 8.402485 8.915598 41 H 9.914950 9.036230 6.734875 5.929264 6.484216 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672921 4.970163 4.255710 2.982605 22 C 4.477660 5.648436 6.065571 5.463701 4.270988 23 C 6.409070 7.601734 8.196472 7.757488 6.631768 24 C 6.519630 7.605299 7.969100 7.362840 6.276773 25 C 7.820448 8.817042 9.060658 8.394191 7.386410 26 C 8.935032 9.967893 10.305252 9.708654 8.692784 27 C 10.156719 11.126691 11.373102 10.733011 9.773914 28 C 10.394774 11.263644 11.339581 10.606151 9.728414 29 C 9.460366 10.265127 10.226464 9.421725 8.585556 30 C 8.139171 9.001230 9.030691 8.243687 7.338582 31 C 11.752284 12.573122 12.587754 11.835169 11.010182 32 H 4.711199 4.820897 5.014516 4.970344 4.786036 33 H 4.038453 5.139223 6.064688 6.009276 5.066500 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262564 8.460769 9.133947 8.766016 7.656206 38 H 8.974823 10.075902 10.551284 10.042994 8.984583 39 H 11.033710 12.027660 12.334398 11.736925 10.766979 40 H 9.877103 10.584368 10.405790 9.537255 8.792069 41 H 7.477788 8.271743 8.187952 7.327387 6.460646 42 H 4.063708 5.011430 5.099783 4.184248 2.939016 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547542 1.468014 0.000000 26 C 6.010456 4.719318 3.011773 2.500729 1.397177 27 C 7.205015 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203005 4.253064 2.785264 29 C 6.454880 5.534888 4.956616 3.746843 2.414286 30 C 5.092369 4.154120 3.784283 2.471717 1.397916 31 C 8.775006 7.728047 6.605788 5.681092 4.213312 32 H 6.493451 7.732353 9.825941 9.944631 11.274392 33 H 4.644018 5.315294 6.714485 7.299639 8.749056 34 H 3.870530 4.583444 6.219694 6.559725 7.924878 35 H 6.000107 7.053456 9.130954 8.871199 9.900870 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931294 38 H 6.191048 4.831541 2.704730 2.735677 2.158687 39 H 8.137432 6.859309 5.045370 4.639824 3.394118 40 H 6.934155 6.174697 5.898706 4.612131 3.394926 41 H 4.461774 3.764200 4.055198 2.659209 2.141463 42 H 2.690030 3.883689 6.084164 5.897226 7.090284 43 H 2.824691 3.557194 5.283768 5.475852 6.797068 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433705 13.669889 13.855809 12.831346 11.510486 33 H 9.619301 10.968792 11.509256 10.800015 9.427969 34 H 8.924541 10.201574 10.579957 9.758792 8.417810 35 H 11.140983 12.162618 12.076067 10.946864 9.806287 36 H 6.237843 7.306335 7.293499 6.203946 4.908276 37 H 2.876026 4.206237 5.250974 5.289525 4.302833 38 H 1.080374 2.124517 3.376305 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400391 3.864117 40 H 3.864749 3.400257 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288223 9.436555 9.547713 8.533214 7.248839 43 H 7.799588 9.052599 9.415951 8.609932 7.284288 31 32 33 34 35 31 C 0.000000 32 H 15.207855 0.000000 33 H 12.928812 4.153570 0.000000 34 H 11.964325 4.994229 3.572078 0.000000 35 H 13.280478 5.614160 7.027090 4.251232 0.000000 36 H 8.608952 6.639791 5.408614 4.507400 5.821527 37 H 6.581281 10.686171 7.341753 6.964656 10.052455 38 H 4.567735 12.459281 9.360122 8.835132 11.415575 39 H 2.664615 14.568420 11.695897 11.010606 13.124822 40 H 2.667203 13.149485 11.415271 10.275580 11.068267 41 H 4.584696 10.739308 8.978313 7.870131 8.950759 42 H 10.869886 4.577122 3.827890 4.524859 6.133985 43 H 10.791520 5.146399 2.780895 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589909 2.204811 0.000000 39 H 8.304150 4.648185 2.447512 0.000000 40 H 6.526463 6.310841 4.945002 4.290606 0.000000 41 H 4.100063 4.783134 4.286676 4.943769 2.473746 42 H 2.673122 7.055216 8.455027 10.365356 8.872146 43 H 3.378780 6.106326 7.748858 9.869314 9.142184 41 42 43 41 H 0.000000 42 H 6.512747 0.000000 43 H 6.771181 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356219 0.0584773 0.0557155 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7707768257 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7355646358 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= -0.000067 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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3368 2672. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2963 851. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000499 -0.000000122 -0.000000342 2 9 -0.000001757 0.000001563 0.000000674 3 9 0.000000232 -0.000000055 0.000000067 4 8 -0.000001151 0.000000095 -0.000000449 5 1 -0.000001246 0.000000358 -0.000000149 6 7 -0.000002102 -0.000000198 -0.000001007 7 7 -0.000001084 -0.000000317 -0.000000690 8 7 -0.000001162 -0.000000386 -0.000000843 9 7 0.000000600 -0.000000147 0.000000127 10 7 0.000003281 -0.000000416 0.000000928 11 6 -0.000001690 -0.000000253 -0.000000813 12 6 -0.000001798 -0.000000341 -0.000000985 13 6 -0.000000630 -0.000000504 -0.000000730 14 6 -0.000000666 -0.000000102 -0.000000322 15 6 -0.000000677 0.000000418 0.000000070 16 6 -0.000001155 0.000000786 0.000000276 17 6 -0.000001199 0.000001220 0.000000587 18 6 -0.000000760 0.000001214 0.000000745 19 6 -0.000000256 0.000000806 0.000000574 20 6 -0.000000181 0.000000384 0.000000311 21 6 -0.000000045 -0.000000035 -0.000000076 22 6 0.000000012 -0.000000195 -0.000000113 23 6 -0.000000001 -0.000000229 -0.000000164 24 6 0.000000660 -0.000000190 0.000000035 25 6 0.000001147 -0.000000255 0.000000212 26 6 0.000001179 -0.000000337 0.000000220 27 6 0.000001707 -0.000000354 0.000000344 28 6 0.000002255 -0.000000320 0.000000626 29 6 0.000002276 -0.000000296 0.000000685 30 6 0.000001704 -0.000000200 0.000000484 31 6 0.000002876 -0.000000402 0.000000701 32 1 -0.000001771 -0.000000115 -0.000000783 33 1 -0.000001951 -0.000000381 -0.000001107 34 1 -0.000001578 0.000000814 0.000000083 35 1 -0.000000761 0.000001548 0.000001035 36 1 0.000000363 -0.000000142 0.000000030 37 1 -0.000000115 -0.000000228 -0.000000246 38 1 0.000000759 -0.000000359 -0.000000009 39 1 0.000001738 -0.000000431 0.000000294 40 1 0.000002689 -0.000000243 0.000000830 41 1 0.000001717 -0.000000168 0.000000519 42 1 -0.000000248 -0.000000657 -0.000000658 43 1 -0.000000711 -0.000000826 -0.000000974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003281 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000019 Search for a local minimum. Step number 90 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 90 DE= -1.23D-11 DEPred=-1.33D-11 R= 9.23D-01 Trust test= 9.23D-01 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00102 0.00375 0.00544 0.00637 0.01110 Eigenvalues --- 0.01186 0.01369 0.01512 0.01610 0.01840 Eigenvalues --- 0.01850 0.01880 0.01945 0.02072 0.02119 Eigenvalues --- 0.02121 0.02157 0.02183 0.02188 0.02224 Eigenvalues --- 0.02227 0.02236 0.02252 0.02255 0.02263 Eigenvalues --- 0.02308 0.02364 0.02472 0.02491 0.02523 Eigenvalues --- 0.02637 0.03564 0.03671 0.04748 0.05364 Eigenvalues --- 0.05567 0.06449 0.06505 0.07052 0.07485 Eigenvalues --- 0.07942 0.08219 0.09276 0.12135 0.12807 Eigenvalues --- 0.15404 0.15660 0.15891 0.15980 0.15987 Eigenvalues --- 0.16002 0.16009 0.16025 0.16050 0.16133 Eigenvalues --- 0.16147 0.16727 0.19828 0.21814 0.22050 Eigenvalues --- 0.22681 0.23021 0.23358 0.23621 0.23727 Eigenvalues --- 0.23966 0.24304 0.24843 0.24937 0.25026 Eigenvalues --- 0.25230 0.25773 0.25832 0.26088 0.26994 Eigenvalues --- 0.28243 0.29516 0.33113 0.33765 0.34862 Eigenvalues --- 0.34897 0.35409 0.35518 0.35806 0.35864 Eigenvalues --- 0.35877 0.35914 0.35954 0.36097 0.36251 Eigenvalues --- 0.36367 0.36472 0.37035 0.38704 0.40817 Eigenvalues --- 0.41192 0.41541 0.42311 0.42356 0.42982 Eigenvalues --- 0.43951 0.45216 0.45242 0.46253 0.46601 Eigenvalues --- 0.46991 0.47268 0.47454 0.48422 0.49990 Eigenvalues --- 0.50306 0.52109 0.52418 0.52641 0.53693 Eigenvalues --- 0.54339 0.54684 0.55623 0.56903 0.57328 Eigenvalues --- 0.61001 0.67363 1.28757 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-5.76698699D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02475669D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002904 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 -0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 -0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91886 0.00000 0.00000 0.00000 0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 -0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 -0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 -0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 -0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 -0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 -0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 -0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 -0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85222 -0.00000 0.00000 -0.00000 -0.00000 -2.85223 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02519 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44910 -0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24490 D24 2.93062 0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09302 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90183 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 -0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 -0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00000 -0.00000 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07764 -0.00000 0.00000 -0.00005 -0.00005 -3.07769 D80 0.06463 -0.00000 0.00000 -0.00005 -0.00005 0.06459 D81 0.07537 -0.00000 0.00000 -0.00005 -0.00005 0.07532 D82 -3.06555 -0.00000 0.00000 -0.00005 -0.00005 -3.06559 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00000 -0.00000 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 -0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 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=-5.192875D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233977 5.336064 7.763115 2 9 0 -0.209402 7.358273 1.454105 3 9 0 3.029551 10.099841 4.840813 4 8 0 2.783133 5.893664 5.091163 5 1 0 1.838046 5.707570 5.036012 6 7 0 4.851966 6.240114 1.504167 7 7 0 4.808762 8.241237 2.550050 8 7 0 4.710839 7.232906 3.444442 9 7 0 1.916310 7.709220 8.767771 10 7 0 -0.156716 9.187810 15.911224 11 6 0 4.895023 7.593331 1.406764 12 6 0 4.725921 6.052025 2.801494 13 6 0 4.463370 7.507982 4.834621 14 6 0 2.973944 7.286569 5.178664 15 6 0 2.074389 8.054479 4.161652 16 6 0 1.282075 7.344783 3.260264 17 6 0 0.549353 8.050805 2.323641 18 6 0 0.525399 9.443964 2.303933 19 6 0 1.347038 10.131586 3.171368 20 6 0 2.119881 9.440130 4.055791 21 6 0 2.621985 7.813804 6.505054 22 6 0 2.249858 7.098282 7.625130 23 6 0 1.780210 5.496556 9.376804 24 6 0 1.658578 6.838349 9.749278 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069395 6.441029 12.146911 27 6 0 0.701812 6.917130 13.391357 28 6 0 0.532259 8.290732 13.584710 29 6 0 0.734602 9.179571 12.524846 30 6 0 1.101626 8.693341 11.284918 31 6 0 0.152069 8.786247 14.868939 32 1 0 4.999119 8.114560 0.469852 33 1 0 4.645942 5.110882 3.316837 34 1 0 1.267083 6.266245 3.226289 35 1 0 -0.180095 9.936450 1.642544 36 1 0 2.637968 8.887359 6.627330 37 1 0 1.614063 4.623521 9.985538 38 1 0 1.201894 5.376799 12.016268 39 1 0 0.547011 6.233940 14.213254 40 1 0 0.602783 10.240438 12.678926 41 1 0 1.259889 9.370017 10.458567 42 1 0 4.745251 8.537397 5.020325 43 1 0 5.057014 6.840061 5.455605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061377 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780624 4.443751 4.555198 0.964812 0.000000 6 N 6.844385 5.183651 5.417739 4.155315 4.673462 7 N 6.499661 5.211784 3.444937 4.008931 4.628675 8 N 5.327644 5.309043 3.604982 2.867283 3.621144 9 N 2.596559 7.624403 4.730261 4.191070 4.235416 10 N 9.324325 14.572518 11.555868 11.686223 11.591435 11 C 7.251181 5.110054 4.642765 4.574248 5.106138 12 C 5.598220 5.280072 4.839557 3.007007 3.667634 13 C 4.273582 5.769324 2.962028 2.344149 3.189729 14 C 3.321356 4.900120 2.834032 1.408633 1.950346 15 C 4.515062 3.609878 2.357350 2.456711 2.515620 16 C 5.021627 2.342412 3.625211 2.776889 2.478477 17 C 6.308380 1.345883 4.084860 4.159592 3.808994 18 C 7.042496 2.369018 3.624460 5.046845 4.811231 19 C 6.698346 3.614244 2.370423 4.869083 4.825962 20 C 5.531783 4.065521 1.370758 3.753574 3.869401 21 C 2.805791 5.808299 2.856881 2.389977 2.684933 22 C 1.767684 6.648091 4.167697 2.855955 2.967693 23 C 1.683940 8.378168 6.582271 4.419306 4.346302 24 C 2.555932 8.518777 6.050613 4.884166 4.850334 25 C 3.983919 9.739923 7.053200 6.339976 6.281831 26 C 4.668498 10.807996 8.402868 7.281489 7.189831 27 C 6.043543 11.980105 9.415934 8.618155 8.518559 28 C 6.746620 12.188976 9.271736 9.107838 9.025411 29 C 6.300378 11.259199 8.072053 8.381724 8.327965 30 C 4.995661 10.007302 6.871800 7.002018 6.964623 31 C 8.168895 13.495464 10.515167 10.530642 10.440652 32 H 8.279960 5.354383 5.189012 5.585651 6.052752 33 H 5.063365 5.665236 5.461221 2.689059 3.346024 34 H 4.731059 2.552091 4.517681 2.432074 1.978185 35 H 8.028243 2.585220 4.534032 6.084227 5.785495 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142715 7.646036 5.189883 5.071798 38 H 4.376776 10.838694 8.782631 7.122116 7.016984 39 H 6.727282 12.830907 10.437952 9.398328 9.282543 40 H 7.132944 11.617363 8.206399 9.012353 8.971449 41 H 4.948443 9.342712 5.934939 6.573760 6.569009 42 H 4.906926 6.217463 2.327462 3.293060 4.057093 43 H 3.944129 6.634431 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031094 0.000000 10 N 15.535092 14.285410 13.525361 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799755 14.336607 13 C 3.584748 2.424092 1.438577 4.690168 12.118504 14 C 4.257224 3.344781 2.455037 3.765490 11.340353 15 C 4.250774 3.179455 2.853111 4.621744 12.013105 16 C 4.128958 3.707500 3.435530 5.555871 12.865211 17 C 4.739475 4.269671 4.386698 6.596367 13.653341 18 C 5.442744 4.455819 4.869030 6.835581 13.626785 19 C 5.496148 3.992867 4.448829 6.124676 12.862967 20 C 4.920892 3.306763 3.458128 5.023967 12.074678 21 C 5.697208 4.539465 3.750746 2.372510 9.903793 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483335 7.956756 6.840790 2.298984 7.750850 24 C 8.862136 7.982520 7.015905 1.337236 6.839945 25 C 10.280803 9.280531 8.375348 2.432201 5.372172 26 C 11.296735 10.455781 9.466792 3.707313 4.818527 27 C 12.609021 11.668515 10.729079 4.845613 3.498969 28 C 12.992476 11.834469 11.018374 5.045460 2.586909 29 C 12.126354 10.815535 10.102163 4.204043 3.501724 30 C 10.758553 9.499746 8.753991 2.822807 4.819816 31 C 14.394059 13.180927 12.398160 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314732 33 H 2.145550 3.227011 2.126848 6.626834 14.082096 34 H 3.977157 4.111130 3.583502 5.762959 13.094668 35 H 6.245293 5.346589 5.871731 7.753988 14.288326 36 H 6.177095 4.664122 4.143041 2.547604 9.700062 37 H 9.221228 8.864561 7.693169 3.331043 7.686491 38 H 11.161210 10.527288 9.446377 4.062428 5.616076 39 H 13.418404 12.578636 11.588904 5.805577 3.479034 40 H 12.606879 11.148147 10.545002 4.840408 3.483190 41 H 10.143007 8.741469 8.103964 2.459253 5.636616 42 H 4.201460 2.488775 2.046042 4.767822 11.960936 43 H 4.001980 3.235301 2.078205 4.646493 11.916999 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969640 3.590331 2.541413 1.559871 0.000000 16 C 4.068247 3.706989 3.553291 2.558529 1.394249 17 C 4.464840 4.654802 4.681796 3.822807 2.388312 18 C 4.829427 5.421919 5.065573 4.349001 2.789473 19 C 4.705823 5.310036 4.400141 3.843200 2.413313 20 C 4.257866 4.454656 3.135556 2.574508 1.390433 21 C 5.586400 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522047 3.585308 2.558310 3.597330 23 C 8.810225 7.226372 5.645937 4.717364 5.816125 24 C 8.980095 7.635351 5.698168 4.777196 5.733535 25 C 10.333737 9.060110 7.016695 6.142638 7.003922 26 C 11.459232 10.042825 8.131854 7.273151 8.208386 27 C 12.714981 11.361649 9.365691 8.529209 9.400265 28 C 12.954631 11.784582 9.624469 8.810890 9.551335 29 C 11.976519 10.966118 8.708472 7.909773 8.544230 30 C 10.638506 9.595861 7.369718 6.539949 7.217710 31 C 14.323017 13.191638 10.995854 10.203600 10.903063 32 H 1.077182 3.124939 4.439164 5.192284 4.710313 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270103 3.491404 3.787466 2.786791 2.173575 35 H 5.594875 6.364033 6.135844 5.428995 3.869163 36 H 5.832934 5.199586 2.906645 2.184959 2.662870 37 H 9.652970 7.958314 6.555197 5.661019 6.775029 38 H 11.450493 9.888719 8.170387 7.317118 8.344232 39 H 13.592621 12.154203 10.243037 9.413918 10.328695 40 H 12.348771 11.493769 9.159889 8.402481 8.915604 41 H 9.914935 9.036217 6.734852 5.929259 6.484226 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672920 4.970162 4.255710 2.982605 22 C 4.477658 5.648434 6.065569 5.463700 4.270987 23 C 6.409067 7.601730 8.196468 7.757485 6.631766 24 C 6.519626 7.605295 7.969096 7.362837 6.276771 25 C 7.820444 8.817037 9.060652 8.394187 7.386407 26 C 8.935016 9.967871 10.305231 9.708640 8.692776 27 C 10.156704 11.126671 11.373082 10.732997 9.773906 28 C 10.394770 11.263638 11.339574 10.606145 9.728410 29 C 9.460373 10.265136 10.226472 9.421728 8.585556 30 C 8.139180 9.001241 9.030702 8.243693 7.338584 31 C 11.752279 12.573114 12.587746 11.835162 11.010178 32 H 4.711196 4.820894 5.014512 4.970340 4.786032 33 H 4.038454 5.139224 6.064689 6.009276 5.066500 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893363 2.680818 37 H 7.262561 8.460765 9.133943 8.766014 7.656205 38 H 8.974798 10.075869 10.551253 10.042974 8.984573 39 H 11.033688 12.027630 12.334369 11.736905 10.766969 40 H 9.877118 10.584388 10.405808 9.537265 8.792072 41 H 7.477809 8.271771 8.187979 7.327404 6.460653 42 H 4.063709 5.011430 5.099784 4.184248 2.939017 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010458 4.719320 3.011774 2.500730 1.397178 27 C 7.205017 5.973160 4.392905 3.766477 2.413976 28 C 7.397023 6.315748 5.203007 4.253064 2.785264 29 C 6.454877 5.534887 4.956618 3.746843 2.414286 30 C 5.092365 4.154118 3.784284 2.471717 1.397916 31 C 8.775005 7.728047 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825941 9.944630 11.274391 33 H 4.644019 5.315296 6.714489 7.299642 8.749059 34 H 3.870530 4.583442 6.219691 6.559722 7.924875 35 H 6.000107 7.053454 9.130949 8.871194 9.900864 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478534 1.077196 2.227838 2.931297 38 H 6.191053 4.831545 2.704730 2.735678 2.158688 39 H 8.137434 6.859311 5.045371 4.639825 3.394118 40 H 6.934150 6.174694 5.898708 4.612131 3.394926 41 H 4.461768 3.764197 4.055200 2.659209 2.141463 42 H 2.690030 3.883690 6.084166 5.897228 7.090286 43 H 2.824692 3.557196 5.283772 5.475856 6.797072 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381501 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433711 13.669894 13.855807 12.831338 11.510478 33 H 9.619313 10.968803 11.509260 10.800011 9.427964 34 H 8.924525 10.201559 10.579953 9.758800 8.417819 35 H 11.140958 12.162593 12.076058 10.946873 9.806300 36 H 6.237846 7.306337 7.293498 6.203940 4.908270 37 H 2.876027 4.206239 5.250979 5.289530 4.302838 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288239 9.436569 9.547714 8.533201 7.248824 43 H 7.799610 9.052618 9.415955 8.609920 7.284273 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928815 4.153570 0.000000 34 H 11.964321 4.994227 3.572079 0.000000 35 H 13.280468 5.614156 7.027090 4.251232 0.000000 36 H 8.608950 6.639789 5.408614 4.507400 5.821526 37 H 6.581285 10.686170 7.341756 6.964653 10.052451 38 H 4.567735 12.459293 9.360143 8.835106 11.415536 39 H 2.664615 14.568428 11.695914 11.010584 13.124786 40 H 2.667203 13.149472 11.415261 10.275595 11.068290 41 H 4.584696 10.739294 8.978301 7.870153 8.950791 42 H 10.869886 4.577122 3.827890 4.524859 6.133986 43 H 10.791524 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589916 2.204807 0.000000 39 H 8.304154 4.648186 2.447511 0.000000 40 H 6.526455 6.310846 4.945001 4.290606 0.000000 41 H 4.100052 4.783139 4.286676 4.943769 2.473745 42 H 2.673122 7.055218 8.455056 10.365378 8.872122 43 H 3.378780 6.106329 7.748896 9.869343 9.142161 41 42 43 41 H 0.000000 42 H 6.512716 0.000000 43 H 6.771149 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356217 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709457526 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357335598 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 97. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1218 919. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 2338 1819. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000562 -0.000000152 -0.000000344 2 9 -0.000001727 0.000001596 0.000000705 3 9 0.000000292 0.000000023 0.000000112 4 8 -0.000001145 0.000000010 -0.000000402 5 1 -0.000001218 0.000000373 -0.000000156 6 7 -0.000002145 -0.000000214 -0.000000991 7 7 -0.000001124 -0.000000348 -0.000000723 8 7 -0.000001173 -0.000000431 -0.000000798 9 7 0.000000612 -0.000000166 0.000000047 10 7 0.000003291 -0.000000412 0.000000928 11 6 -0.000001622 -0.000000189 -0.000000827 12 6 -0.000001774 -0.000000335 -0.000001010 13 6 -0.000000663 -0.000000540 -0.000000707 14 6 -0.000000608 -0.000000011 -0.000000280 15 6 -0.000000686 0.000000393 0.000000081 16 6 -0.000001209 0.000000821 0.000000225 17 6 -0.000001229 0.000001204 0.000000532 18 6 -0.000000730 0.000001213 0.000000762 19 6 -0.000000249 0.000000766 0.000000584 20 6 -0.000000269 0.000000398 0.000000221 21 6 -0.000000044 -0.000000148 -0.000000103 22 6 0.000000079 -0.000000082 -0.000000089 23 6 0.000000025 -0.000000209 -0.000000156 24 6 0.000000553 -0.000000223 0.000000041 25 6 0.000001186 -0.000000260 0.000000258 26 6 0.000001183 -0.000000343 0.000000181 27 6 0.000001739 -0.000000348 0.000000364 28 6 0.000002262 -0.000000332 0.000000616 29 6 0.000002247 -0.000000275 0.000000658 30 6 0.000001717 -0.000000202 0.000000475 31 6 0.000002845 -0.000000401 0.000000740 32 1 -0.000001769 -0.000000116 -0.000000787 33 1 -0.000001965 -0.000000382 -0.000001086 34 1 -0.000001580 0.000000832 0.000000096 35 1 -0.000000767 0.000001536 0.000001038 36 1 0.000000374 -0.000000127 0.000000032 37 1 -0.000000107 -0.000000234 -0.000000223 38 1 0.000000783 -0.000000368 -0.000000019 39 1 0.000001743 -0.000000431 0.000000300 40 1 0.000002680 -0.000000244 0.000000831 41 1 0.000001695 -0.000000172 0.000000511 42 1 -0.000000237 -0.000000651 -0.000000650 43 1 -0.000000702 -0.000000812 -0.000000985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003291 RMS 0.000000947 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 91 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 91 DE= -5.91D-12 DEPred=-5.19D-12 R= 1.14D+00 Trust test= 1.14D+00 RLast= 9.52D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00105 0.00380 0.00543 0.00637 0.01107 Eigenvalues --- 0.01185 0.01366 0.01513 0.01610 0.01840 Eigenvalues --- 0.01854 0.01880 0.01939 0.02072 0.02119 Eigenvalues --- 0.02121 0.02158 0.02183 0.02188 0.02224 Eigenvalues --- 0.02227 0.02237 0.02252 0.02255 0.02263 Eigenvalues --- 0.02308 0.02363 0.02472 0.02491 0.02523 Eigenvalues --- 0.02638 0.03564 0.03672 0.04752 0.05365 Eigenvalues --- 0.05567 0.06449 0.06505 0.07056 0.07484 Eigenvalues --- 0.07942 0.08220 0.09274 0.12139 0.12807 Eigenvalues --- 0.15407 0.15658 0.15890 0.15979 0.15986 Eigenvalues --- 0.16002 0.16009 0.16024 0.16049 0.16133 Eigenvalues --- 0.16147 0.16722 0.19820 0.21802 0.22050 Eigenvalues --- 0.22674 0.23021 0.23354 0.23619 0.23724 Eigenvalues --- 0.23966 0.24306 0.24845 0.24937 0.25025 Eigenvalues --- 0.25229 0.25776 0.25833 0.26091 0.26999 Eigenvalues --- 0.28249 0.29511 0.33112 0.33781 0.34859 Eigenvalues --- 0.34897 0.35409 0.35517 0.35807 0.35864 Eigenvalues --- 0.35877 0.35914 0.35954 0.36097 0.36252 Eigenvalues --- 0.36368 0.36474 0.37036 0.38679 0.40821 Eigenvalues --- 0.41197 0.41516 0.42316 0.42357 0.42982 Eigenvalues --- 0.43947 0.45215 0.45242 0.46253 0.46597 Eigenvalues --- 0.46992 0.47268 0.47455 0.48422 0.49992 Eigenvalues --- 0.50312 0.52112 0.52415 0.52642 0.53696 Eigenvalues --- 0.54336 0.54681 0.55621 0.56907 0.57333 Eigenvalues --- 0.61001 0.67367 1.28756 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-3.19041284D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04506611D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002051 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 -0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 -0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 -0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 -0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 -0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 -0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 -0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 -0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13431 D5 -2.85223 -0.00000 0.00000 0.00000 0.00000 -2.85223 D6 -0.77522 -0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24490 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90183 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00000 0.00000 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07769 0.00000 0.00000 0.00003 0.00003 -3.07765 D80 0.06459 0.00000 0.00000 0.00003 0.00003 0.06462 D81 0.07532 0.00000 0.00000 0.00003 0.00003 0.07535 D82 -3.06559 0.00000 0.00000 0.00003 0.00003 -3.06556 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.680035D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233965 5.336064 7.763113 2 9 0 -0.209399 7.358289 1.454099 3 9 0 3.029560 10.099840 4.840815 4 8 0 2.783124 5.893664 5.091162 5 1 0 1.838036 5.707574 5.036009 6 7 0 4.851964 6.240106 1.504169 7 7 0 4.808768 8.241229 2.550053 8 7 0 4.710838 7.232898 3.444444 9 7 0 1.916307 7.709221 8.767770 10 7 0 -0.156710 9.187807 15.911227 11 6 0 4.895029 7.593323 1.406767 12 6 0 4.725915 6.052017 2.801496 13 6 0 4.463369 7.507975 4.834623 14 6 0 2.973941 7.286568 5.178663 15 6 0 2.074390 8.054483 4.161651 16 6 0 1.282075 7.344791 3.260261 17 6 0 0.549358 8.050817 2.323637 18 6 0 0.525410 9.443976 2.303930 19 6 0 1.347050 10.131594 3.171367 20 6 0 2.119888 9.440134 4.055791 21 6 0 2.621982 7.813804 6.505053 22 6 0 2.249853 7.098283 7.625129 23 6 0 1.780201 5.496557 9.376802 24 6 0 1.658574 6.838350 9.749277 25 6 0 1.271825 7.320941 11.080665 26 6 0 1.069430 6.441031 12.146920 27 6 0 0.701849 6.917132 13.391367 28 6 0 0.532261 8.290731 13.584712 29 6 0 0.734568 9.179568 12.524839 30 6 0 1.101590 8.693338 11.284910 31 6 0 0.152073 8.786245 14.868941 32 1 0 4.999128 8.114552 0.469855 33 1 0 4.645930 5.110874 3.316838 34 1 0 1.267078 6.266253 3.226285 35 1 0 -0.180081 9.936466 1.642540 36 1 0 2.637969 8.887358 6.627331 37 1 0 1.614048 4.623523 9.985536 38 1 0 1.201959 5.376804 12.016283 39 1 0 0.547077 6.233944 14.213271 40 1 0 0.602721 10.240432 12.678912 41 1 0 1.259825 9.370013 10.458552 42 1 0 4.745253 8.537389 5.020327 43 1 0 5.057008 6.840051 5.455607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061379 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780624 4.443752 4.555198 0.964812 0.000000 6 N 6.844384 5.183650 5.417741 4.155315 4.673462 7 N 6.499661 5.211784 3.444940 4.008932 4.628675 8 N 5.327643 5.309042 3.604983 2.867283 3.621144 9 N 2.596559 7.624406 4.730261 4.191070 4.235417 10 N 9.324324 14.572524 11.555870 11.686223 11.591436 11 C 7.251180 5.110055 4.642768 4.574249 5.106139 12 C 5.598218 5.280071 4.839558 3.007006 3.667634 13 C 4.273581 5.769324 2.962028 2.344149 3.189728 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515063 3.609878 2.357350 2.456711 2.515620 16 C 5.021629 2.342412 3.625211 2.776890 2.478478 17 C 6.308382 1.345883 4.084861 4.159593 3.808994 18 C 7.042498 2.369018 3.624460 5.046846 4.811231 19 C 6.698347 3.614244 2.370423 4.869083 4.825962 20 C 5.531784 4.065520 1.370758 3.753575 3.869401 21 C 2.805792 5.808300 2.856881 2.389977 2.684933 22 C 1.767684 6.648093 4.167697 2.855954 2.967693 23 C 1.683940 8.378173 6.582271 4.419305 4.346304 24 C 2.555932 8.518781 6.050613 4.884166 4.850335 25 C 3.983919 9.739928 7.053201 6.339976 6.281832 26 C 4.668497 10.808015 8.402866 7.281489 7.189838 27 C 6.043542 11.980123 9.415934 8.618155 8.518565 28 C 6.746619 12.188982 9.271737 9.107837 9.025412 29 C 6.300377 11.259192 8.072057 8.381724 8.327962 30 C 4.995661 10.007292 6.871803 7.002018 6.964618 31 C 8.168894 13.495470 10.515169 10.530642 10.440653 32 H 8.279960 5.354384 5.189014 5.585651 6.052752 33 H 5.063363 5.665235 5.461222 2.689058 3.346023 34 H 4.731060 2.552091 4.517681 2.432074 1.978186 35 H 8.028246 2.585220 4.534032 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142720 7.646037 5.189884 5.071800 38 H 4.376775 10.838724 8.782627 7.122116 7.016996 39 H 6.727282 12.830934 10.437950 9.398328 9.282552 40 H 7.132943 11.617346 8.206405 9.012353 8.971442 41 H 4.948443 9.342688 5.934945 6.573759 6.568999 42 H 4.906926 6.217462 2.327463 3.293060 4.057093 43 H 3.944127 6.634431 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799754 14.336606 13 C 3.584748 2.424092 1.438577 4.690167 12.118503 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179457 2.853111 4.621745 12.013108 16 C 4.128958 3.707501 3.435529 5.555872 12.865215 17 C 4.739475 4.269672 4.386698 6.596369 13.653347 18 C 5.442745 4.455820 4.869030 6.835584 13.626792 19 C 5.496149 3.992869 4.448829 6.124678 12.862973 20 C 4.920893 3.306765 3.458129 5.023968 12.074682 21 C 5.697209 4.539466 3.750746 2.372510 9.903793 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483334 7.956755 6.840788 2.298984 7.750849 24 C 8.862135 7.982520 7.015903 1.337236 6.839944 25 C 10.280802 9.280531 8.375347 2.432201 5.372172 26 C 11.296729 10.455775 9.466784 3.707312 4.818527 27 C 12.609017 11.668510 10.729071 4.845613 3.498969 28 C 12.992475 11.834470 11.018373 5.045460 2.586909 29 C 12.126358 10.815542 10.102169 4.204045 3.501724 30 C 10.758557 9.499753 8.753997 2.822808 4.819816 31 C 14.394059 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861348 16.314734 33 H 2.145550 3.227011 2.126848 6.626832 14.082094 34 H 3.977156 4.111130 3.583501 5.762961 13.094671 35 H 6.245294 5.346589 5.871731 7.753991 14.288334 36 H 6.177095 4.664123 4.143041 2.547604 9.700064 37 H 9.221227 8.864561 7.693168 3.331043 7.686488 38 H 11.161200 10.527275 9.446361 4.062425 5.616076 39 H 13.418396 12.578627 11.588893 5.805576 3.479034 40 H 12.606886 11.148159 10.545012 4.840410 3.483190 41 H 10.143015 8.741482 8.103977 2.459256 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960936 43 H 4.001980 3.235300 2.078205 4.646491 11.916997 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244041 3.200696 1.544597 0.000000 15 C 3.969642 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706989 3.553290 2.558529 1.394249 17 C 4.464841 4.654802 4.681795 3.822807 2.388312 18 C 4.829429 5.421919 5.065573 4.349001 2.789473 19 C 4.705825 5.310036 4.400141 3.843200 2.413313 20 C 4.257868 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522047 3.585307 2.558310 3.597330 23 C 8.810224 7.226370 5.645935 4.717364 5.816127 24 C 8.980095 7.635350 5.698166 4.777196 5.733537 25 C 10.333737 9.060108 7.016693 6.142638 7.003924 26 C 11.459227 10.042817 8.131844 7.273149 8.208392 27 C 12.714977 11.361642 9.365682 8.529208 9.400271 28 C 12.954631 11.784580 9.624468 8.810891 9.551338 29 C 11.976524 10.966122 8.708479 7.909774 8.544229 30 C 10.638512 9.595866 7.369725 6.539951 7.217707 31 C 14.323018 13.191637 10.995853 10.203600 10.903066 32 H 1.077182 3.124939 4.439164 5.192285 4.710315 33 H 3.142129 1.075976 2.843078 3.315959 3.998920 34 H 4.270103 3.491403 3.787466 2.786791 2.173575 35 H 5.594876 6.364033 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906645 2.184959 2.662871 37 H 9.652970 7.958313 6.555196 5.661019 6.775030 38 H 11.450483 9.888705 8.170369 7.317115 8.344240 39 H 13.592613 12.154192 10.243024 9.413916 10.328703 40 H 12.348780 11.493777 9.159902 8.402484 8.915600 41 H 9.914945 9.036226 6.734868 5.929263 6.484219 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672921 4.970163 4.255710 2.982605 22 C 4.477660 5.648436 6.065571 5.463701 4.270987 23 C 6.409070 7.601734 8.196471 7.757488 6.631768 24 C 6.519629 7.605298 7.969099 7.362839 6.276772 25 C 7.820448 8.817041 9.060657 8.394190 7.386410 26 C 8.935027 9.967887 10.305246 9.708650 8.692782 27 C 10.156715 11.126686 11.373097 10.733008 9.773912 28 C 10.394773 11.263643 11.339580 10.606150 9.728413 29 C 9.460369 10.265130 10.226467 9.421726 8.585556 30 C 8.139174 9.001234 9.030695 8.243690 7.338583 31 C 11.752283 12.573120 12.587752 11.835167 11.010181 32 H 4.711198 4.820895 5.014515 4.970343 4.786035 33 H 4.038453 5.139223 6.064688 6.009276 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262564 8.460769 9.133947 8.766016 7.656206 38 H 8.974816 10.075893 10.551276 10.042989 8.984580 39 H 11.033704 12.027652 12.334390 11.736919 10.766976 40 H 9.877108 10.584375 10.405796 9.537258 8.792070 41 H 7.477795 8.271752 8.187960 7.327392 6.460648 42 H 4.063708 5.011430 5.099784 4.184248 2.939016 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547542 1.468014 0.000000 26 C 6.010456 4.719319 3.011774 2.500729 1.397178 27 C 7.205016 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203005 4.253064 2.785264 29 C 6.454879 5.534888 4.956617 3.746843 2.414286 30 C 5.092368 4.154119 3.784283 2.471717 1.397916 31 C 8.775005 7.728047 6.605788 5.681092 4.213312 32 H 6.493450 7.732353 9.825941 9.944630 11.274392 33 H 4.644019 5.315294 6.714486 7.299639 8.749057 34 H 3.870530 4.583443 6.219694 6.559725 7.924878 35 H 6.000107 7.053456 9.130953 8.871198 9.900869 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931295 38 H 6.191049 4.831543 2.704730 2.735677 2.158687 39 H 8.137432 6.859310 5.045370 4.639825 3.394118 40 H 6.934153 6.174696 5.898707 4.612131 3.394926 41 H 4.461772 3.764199 4.055198 2.659209 2.141463 42 H 2.690030 3.883689 6.084165 5.897227 7.090285 43 H 2.824692 3.557195 5.283769 5.475853 6.797069 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381502 0.000000 31 C 3.708230 2.445212 1.428048 2.447207 3.708840 32 H 12.433707 13.669891 13.855809 12.831344 11.510484 33 H 9.619305 10.968796 11.509257 10.800014 9.427968 34 H 8.924537 10.201570 10.579957 9.758795 8.417813 35 H 11.140976 12.162612 12.076065 10.946867 9.806292 36 H 6.237844 7.306336 7.293499 6.203944 4.908274 37 H 2.876026 4.206238 5.250976 5.289526 4.302835 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288227 9.436559 9.547713 8.533210 7.248834 43 H 7.799594 9.052604 9.415952 8.609928 7.284283 31 32 33 34 35 31 C 0.000000 32 H 15.207854 0.000000 33 H 12.928812 4.153570 0.000000 34 H 11.964324 4.994228 3.572078 0.000000 35 H 13.280476 5.614158 7.027090 4.251232 0.000000 36 H 8.608951 6.639790 5.408614 4.507400 5.821527 37 H 6.581282 10.686171 7.341754 6.964656 10.052455 38 H 4.567735 12.459285 9.360128 8.835125 11.415564 39 H 2.664615 14.568423 11.695902 11.010600 13.124813 40 H 2.667203 13.149481 11.415268 10.275585 11.068274 41 H 4.584696 10.739304 8.978310 7.870138 8.950769 42 H 10.869886 4.577122 3.827890 4.524859 6.133986 43 H 10.791521 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589911 2.204810 0.000000 39 H 8.304151 4.648185 2.447511 0.000000 40 H 6.526460 6.310842 4.945002 4.290606 0.000000 41 H 4.100060 4.783136 4.286676 4.943769 2.473746 42 H 2.673122 7.055217 8.455036 10.365363 8.872139 43 H 3.378780 6.106327 7.748869 9.869322 9.142177 41 42 43 41 H 0.000000 42 H 6.512738 0.000000 43 H 6.771171 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356218 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708185539 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356063630 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1121. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 3368 2672. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1121. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3048 2904. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000517 -0.000000129 -0.000000323 2 9 -0.000001745 0.000001567 0.000000677 3 9 0.000000267 -0.000000019 0.000000096 4 8 -0.000001148 0.000000058 -0.000000436 5 1 -0.000001241 0.000000364 -0.000000157 6 7 -0.000002100 -0.000000200 -0.000001004 7 7 -0.000001087 -0.000000325 -0.000000698 8 7 -0.000001170 -0.000000397 -0.000000840 9 7 0.000000598 -0.000000163 0.000000123 10 7 0.000003291 -0.000000420 0.000000913 11 6 -0.000001685 -0.000000231 -0.000000818 12 6 -0.000001795 -0.000000343 -0.000000983 13 6 -0.000000650 -0.000000514 -0.000000721 14 6 -0.000000648 -0.000000063 -0.000000311 15 6 -0.000000660 0.000000379 0.000000093 16 6 -0.000001175 0.000000801 0.000000251 17 6 -0.000001215 0.000001217 0.000000576 18 6 -0.000000758 0.000001198 0.000000742 19 6 -0.000000260 0.000000830 0.000000574 20 6 -0.000000209 0.000000375 0.000000276 21 6 -0.000000043 -0.000000076 -0.000000103 22 6 0.000000023 -0.000000172 -0.000000087 23 6 0.000000010 -0.000000206 -0.000000174 24 6 0.000000634 -0.000000205 0.000000036 25 6 0.000001157 -0.000000258 0.000000221 26 6 0.000001182 -0.000000335 0.000000181 27 6 0.000001720 -0.000000396 0.000000336 28 6 0.000002269 -0.000000340 0.000000594 29 6 0.000002280 -0.000000261 0.000000643 30 6 0.000001719 -0.000000226 0.000000466 31 6 0.000002834 -0.000000367 0.000000802 32 1 -0.000001770 -0.000000115 -0.000000786 33 1 -0.000001957 -0.000000383 -0.000001098 34 1 -0.000001581 0.000000816 0.000000089 35 1 -0.000000765 0.000001545 0.000001036 36 1 0.000000367 -0.000000127 0.000000035 37 1 -0.000000111 -0.000000217 -0.000000251 38 1 0.000000761 -0.000000353 -0.000000008 39 1 0.000001733 -0.000000433 0.000000306 40 1 0.000002687 -0.000000233 0.000000839 41 1 0.000001712 -0.000000168 0.000000523 42 1 -0.000000242 -0.000000651 -0.000000655 43 1 -0.000000706 -0.000000824 -0.000000974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003291 RMS 0.000000947 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 92 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 92 DE= 1.41D-11 DEPred=-2.68D-12 R=-5.26D+00 Trust test=-5.26D+00 RLast= 6.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00103 0.00373 0.00543 0.00637 0.01110 Eigenvalues --- 0.01186 0.01369 0.01512 0.01610 0.01839 Eigenvalues --- 0.01849 0.01879 0.01947 0.02072 0.02119 Eigenvalues --- 0.02121 0.02156 0.02183 0.02188 0.02224 Eigenvalues --- 0.02227 0.02236 0.02252 0.02255 0.02263 Eigenvalues --- 0.02308 0.02364 0.02472 0.02491 0.02523 Eigenvalues --- 0.02638 0.03565 0.03674 0.04749 0.05365 Eigenvalues --- 0.05567 0.06450 0.06506 0.07056 0.07486 Eigenvalues --- 0.07941 0.08219 0.09276 0.12136 0.12807 Eigenvalues --- 0.15395 0.15660 0.15892 0.15979 0.15986 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16133 Eigenvalues --- 0.16147 0.16722 0.19826 0.21814 0.22050 Eigenvalues --- 0.22679 0.23021 0.23359 0.23619 0.23722 Eigenvalues --- 0.23967 0.24304 0.24844 0.24937 0.25026 Eigenvalues --- 0.25229 0.25773 0.25832 0.26092 0.26998 Eigenvalues --- 0.28249 0.29524 0.33112 0.33776 0.34862 Eigenvalues --- 0.34896 0.35411 0.35517 0.35806 0.35865 Eigenvalues --- 0.35877 0.35915 0.35954 0.36098 0.36252 Eigenvalues --- 0.36368 0.36473 0.37040 0.38693 0.40819 Eigenvalues --- 0.41208 0.41537 0.42319 0.42350 0.42982 Eigenvalues --- 0.43953 0.45216 0.45249 0.46254 0.46600 Eigenvalues --- 0.46993 0.47268 0.47454 0.48422 0.49986 Eigenvalues --- 0.50311 0.52109 0.52410 0.52643 0.53703 Eigenvalues --- 0.54334 0.54685 0.55629 0.56914 0.57338 Eigenvalues --- 0.61012 0.67393 1.28758 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-4.14584726D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02669092D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002752 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 -0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 -0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 -0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 -0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 -0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 -0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 -0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 -0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 -0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 -0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 -0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 -0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 -0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 -0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 -0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85223 -0.00000 0.00000 -0.00000 -0.00000 -2.85223 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09301 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90183 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 -0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 -0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 -0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00000 -0.00000 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07765 -0.00000 0.00000 -0.00004 -0.00004 -3.07770 D80 0.06462 -0.00000 0.00000 -0.00004 -0.00004 0.06457 D81 0.07535 -0.00000 0.00000 -0.00005 -0.00005 0.07531 D82 -3.06556 -0.00000 0.00000 -0.00004 -0.00004 -3.06560 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00000 -0.00000 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 -0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.513736D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233980 5.336064 7.763115 2 9 0 -0.209404 7.358268 1.454108 3 9 0 3.029548 10.099841 4.840812 4 8 0 2.783137 5.893664 5.091164 5 1 0 1.838050 5.707569 5.036013 6 7 0 4.851968 6.240117 1.504166 7 7 0 4.808760 8.241240 2.550049 8 7 0 4.710840 7.232909 3.444442 9 7 0 1.916311 7.709220 8.767770 10 7 0 -0.156717 9.187811 15.911223 11 6 0 4.895022 7.593334 1.406763 12 6 0 4.725924 6.052027 2.801494 13 6 0 4.463371 7.507985 4.834620 14 6 0 2.973946 7.286569 5.178664 15 6 0 2.074389 8.054477 4.161653 16 6 0 1.282075 7.344780 3.260265 17 6 0 0.549351 8.050801 2.323643 18 6 0 0.525395 9.443960 2.303935 19 6 0 1.347033 10.131584 3.171369 20 6 0 2.119878 9.440129 4.055791 21 6 0 2.621986 7.813804 6.505054 22 6 0 2.249860 7.098282 7.625131 23 6 0 1.780213 5.496556 9.376804 24 6 0 1.658579 6.838349 9.749277 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069383 6.441028 12.146908 27 6 0 0.701799 6.917129 13.391354 28 6 0 0.532258 8.290733 13.584710 29 6 0 0.734614 9.179573 12.524848 30 6 0 1.101638 8.693342 11.284921 31 6 0 0.152068 8.786248 14.868938 32 1 0 4.999116 8.114563 0.469850 33 1 0 4.645946 5.110884 3.316837 34 1 0 1.267084 6.266242 3.226290 35 1 0 -0.180101 9.936445 1.642546 36 1 0 2.637968 8.887359 6.627330 37 1 0 1.614067 4.623521 9.985538 38 1 0 1.201871 5.376797 12.016263 39 1 0 0.546988 6.233939 14.213248 40 1 0 0.602804 10.240440 12.678930 41 1 0 1.259911 9.370019 10.458572 42 1 0 4.745250 8.537400 5.020324 43 1 0 5.057016 6.840065 5.455604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061375 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443751 4.555198 0.964812 0.000000 6 N 6.844386 5.183652 5.417739 4.155315 4.673462 7 N 6.499662 5.211785 3.444937 4.008931 4.628674 8 N 5.327645 5.309044 3.604982 2.867283 3.621144 9 N 2.596559 7.624401 4.730261 4.191070 4.235416 10 N 9.324325 14.572514 11.555868 11.686224 11.591435 11 C 7.251181 5.110055 4.642765 4.574248 5.106138 12 C 5.598221 5.280073 4.839556 3.007007 3.667634 13 C 4.273583 5.769325 2.962028 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408633 1.950346 15 C 4.515061 3.609878 2.357350 2.456711 2.515620 16 C 5.021626 2.342412 3.625211 2.776889 2.478477 17 C 6.308378 1.345883 4.084860 4.159592 3.808994 18 C 7.042495 2.369018 3.624460 5.046845 4.811230 19 C 6.698345 3.614244 2.370423 4.869083 4.825961 20 C 5.531783 4.065520 1.370758 3.753574 3.869401 21 C 2.805791 5.808299 2.856881 2.389977 2.684933 22 C 1.767684 6.648089 4.167697 2.855955 2.967693 23 C 1.683940 8.378166 6.582271 4.419306 4.346302 24 C 2.555932 8.518774 6.050613 4.884166 4.850334 25 C 3.983919 9.739920 7.053200 6.339976 6.281830 26 C 4.668498 10.807988 8.402869 7.281489 7.189829 27 C 6.043543 11.980097 9.415935 8.618155 8.518557 28 C 6.746620 12.188973 9.271735 9.107838 9.025411 29 C 6.300378 11.259201 8.072052 8.381724 8.327967 30 C 4.995661 10.007304 6.871799 7.002018 6.964625 31 C 8.168895 13.495460 10.515166 10.530642 10.440652 32 H 8.279961 5.354384 5.189011 5.585651 6.052751 33 H 5.063366 5.665237 5.461221 2.689059 3.346024 34 H 4.731057 2.552091 4.517681 2.432074 1.978185 35 H 8.028241 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142712 7.646036 5.189883 5.071797 38 H 4.376776 10.838682 8.782633 7.122116 7.016981 39 H 6.727283 12.830896 10.437952 9.398328 9.282540 40 H 7.132944 11.617368 8.206397 9.012354 8.971452 41 H 4.948443 9.342719 5.934937 6.573761 6.569013 42 H 4.906927 6.217463 2.327462 3.293060 4.057093 43 H 3.944130 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799755 14.336608 13 C 3.584748 2.424092 1.438577 4.690169 12.118505 14 C 4.257224 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179455 2.853111 4.621743 12.013104 16 C 4.128959 3.707500 3.435530 5.555869 12.865209 17 C 4.739476 4.269672 4.386699 6.596365 13.653338 18 C 5.442745 4.455820 4.869030 6.835579 13.626782 19 C 5.496148 3.992868 4.448829 6.124674 12.862965 20 C 4.920892 3.306763 3.458128 5.023966 12.074677 21 C 5.697208 4.539465 3.750746 2.372510 9.903793 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483336 7.956757 6.840791 2.298984 7.750851 24 C 8.862137 7.982521 7.015906 1.337236 6.839945 25 C 10.280803 9.280531 8.375349 2.432201 5.372172 26 C 11.296737 10.455784 9.466795 3.707313 4.818527 27 C 12.609023 11.668517 10.729081 4.845613 3.498969 28 C 12.992476 11.834469 11.018374 5.045460 2.586909 29 C 12.126353 10.815533 10.102161 4.204043 3.501724 30 C 10.758552 9.499744 8.753989 2.822806 4.819816 31 C 14.394060 13.180927 12.398160 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314731 33 H 2.145550 3.227011 2.126848 6.626835 14.082097 34 H 3.977158 4.111130 3.583503 5.762958 13.094667 35 H 6.245295 5.346589 5.871732 7.753986 14.288321 36 H 6.177095 4.664122 4.143041 2.547604 9.700062 37 H 9.221229 8.864562 7.693170 3.331043 7.686491 38 H 11.161214 10.527292 9.446382 4.062428 5.616076 39 H 13.418407 12.578639 11.588908 5.805577 3.479034 40 H 12.606877 11.148144 10.544998 4.840408 3.483190 41 H 10.143004 8.741465 8.103960 2.459253 5.636616 42 H 4.201460 2.488776 2.046042 4.767822 11.960936 43 H 4.001980 3.235301 2.078205 4.646494 11.917001 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969640 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706990 3.553291 2.558529 1.394249 17 C 4.464841 4.654803 4.681796 3.822807 2.388312 18 C 4.829428 5.421920 5.065573 4.349001 2.789473 19 C 4.705823 5.310036 4.400141 3.843200 2.413313 20 C 4.257866 4.454656 3.135557 2.574508 1.390433 21 C 5.586400 4.609421 2.504910 1.470089 2.418535 22 C 6.775696 5.522048 3.585308 2.558310 3.597329 23 C 8.810225 7.226373 5.645938 4.717364 5.816124 24 C 8.980095 7.635352 5.698169 4.777196 5.733534 25 C 10.333737 9.060110 7.016695 6.142638 7.003921 26 C 11.459234 10.042827 8.131857 7.273151 8.208383 27 C 12.714983 11.361651 9.365694 8.529209 9.400263 28 C 12.954631 11.784582 9.624469 8.810890 9.551334 29 C 11.976517 10.966117 8.708470 7.909772 8.544230 30 C 10.638505 9.595860 7.369715 6.539948 7.217710 31 C 14.323017 13.191638 10.995855 10.203600 10.903062 32 H 1.077182 3.124939 4.439164 5.192284 4.710313 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270104 3.491405 3.787467 2.786791 2.173575 35 H 5.594876 6.364034 6.135845 5.428994 3.869163 36 H 5.832934 5.199586 2.906644 2.184959 2.662870 37 H 9.652971 7.958315 6.555198 5.661019 6.775028 38 H 11.450497 9.888723 8.170393 7.317119 8.344229 39 H 13.592623 12.154206 10.243042 9.413918 10.328692 40 H 12.348768 11.493767 9.159885 8.402480 8.915605 41 H 9.914932 9.036214 6.734847 5.929259 6.484228 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541750 4.672920 4.970161 4.255709 2.982605 22 C 4.477658 5.648433 6.065568 5.463699 4.270986 23 C 6.409065 7.601728 8.196466 7.757484 6.631766 24 C 6.519625 7.605292 7.969093 7.362835 6.276770 25 C 7.820443 8.817034 9.060649 8.394185 7.386406 26 C 8.935011 9.967865 10.305225 9.708635 8.692774 27 C 10.156700 11.126665 11.373076 10.732993 9.773904 28 C 10.394768 11.263635 11.339571 10.606143 9.728409 29 C 9.460374 10.265137 10.226473 9.421728 8.585556 30 C 8.139181 9.001243 9.030703 8.243694 7.338584 31 C 11.752277 12.573112 12.587743 11.835159 11.010176 32 H 4.711197 4.820895 5.014513 4.970340 4.786032 33 H 4.038455 5.139225 6.064690 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893363 2.680818 37 H 7.262559 8.460763 9.133941 8.766012 7.656204 38 H 8.974791 10.075860 10.551244 10.042968 8.984570 39 H 11.033682 12.027622 12.334360 11.736899 10.766966 40 H 9.877121 10.584392 10.405812 9.537267 8.792073 41 H 7.477814 8.271777 8.187984 7.327407 6.460654 42 H 4.063709 5.011431 5.099785 4.184249 2.939017 43 H 4.395956 5.620863 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719320 3.011774 2.500730 1.397178 27 C 7.205017 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253065 2.785265 29 C 6.454876 5.534887 4.956619 3.746843 2.414286 30 C 5.092365 4.154118 3.784285 2.471717 1.397916 31 C 8.775004 7.728047 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825941 9.944631 11.274391 33 H 4.644020 5.315296 6.714490 7.299643 8.749060 34 H 3.870529 4.583442 6.219690 6.559721 7.924873 35 H 6.000106 7.053452 9.130946 8.871191 9.900860 36 H 1.080614 2.084953 4.448921 3.860596 4.914488 37 H 4.827793 3.478534 1.077196 2.227838 2.931297 38 H 6.191054 4.831545 2.704729 2.735678 2.158688 39 H 8.137435 6.859311 5.045370 4.639825 3.394118 40 H 6.934149 6.174694 5.898709 4.612131 3.394926 41 H 4.461766 3.764197 4.055200 2.659209 2.141463 42 H 2.690030 3.883690 6.084167 5.897229 7.090287 43 H 2.824692 3.557197 5.283774 5.475857 6.797074 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422923 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433712 13.669895 13.855807 12.831336 11.510477 33 H 9.619316 10.968806 11.509261 10.800010 9.427963 34 H 8.924520 10.201555 10.579952 9.758801 8.417821 35 H 11.140950 12.162586 12.076054 10.946874 9.806301 36 H 6.237847 7.306338 7.293497 6.203939 4.908269 37 H 2.876027 4.206239 5.250979 5.289531 4.302839 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288243 9.436573 9.547714 8.533198 7.248821 43 H 7.799616 9.052623 9.415957 8.609917 7.284270 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928816 4.153570 0.000000 34 H 11.964319 4.994228 3.572080 0.000000 35 H 13.280464 5.614157 7.027091 4.251232 0.000000 36 H 8.608950 6.639789 5.408614 4.507400 5.821526 37 H 6.581286 10.686171 7.341757 6.964651 10.052448 38 H 4.567735 12.459296 9.360148 8.835099 11.415526 39 H 2.664615 14.568430 11.695917 11.010578 13.124776 40 H 2.667203 13.149470 11.415259 10.275599 11.068294 41 H 4.584696 10.739291 8.978299 7.870157 8.950797 42 H 10.869887 4.577123 3.827890 4.524860 6.133987 43 H 10.791525 5.146400 2.780893 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589917 2.204806 0.000000 39 H 8.304154 4.648186 2.447511 0.000000 40 H 6.526453 6.310847 4.945001 4.290606 0.000000 41 H 4.100050 4.783140 4.286676 4.943769 2.473745 42 H 2.673122 7.055218 8.455063 10.365384 8.872117 43 H 3.378780 6.106331 7.748906 9.869350 9.142156 41 42 43 41 H 0.000000 42 H 6.512709 0.000000 43 H 6.771142 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356216 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709585996 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357464076 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 460. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 3312 2650. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 460. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3312 2650. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000560 -0.000000166 -0.000000358 2 9 -0.000001724 0.000001601 0.000000710 3 9 0.000000269 0.000000006 0.000000091 4 8 -0.000001150 0.000000003 -0.000000406 5 1 -0.000001216 0.000000378 -0.000000156 6 7 -0.000002149 -0.000000227 -0.000000980 7 7 -0.000001125 -0.000000339 -0.000000724 8 7 -0.000001170 -0.000000433 -0.000000790 9 7 0.000000607 -0.000000177 0.000000062 10 7 0.000003289 -0.000000411 0.000000933 11 6 -0.000001619 -0.000000184 -0.000000823 12 6 -0.000001775 -0.000000340 -0.000001025 13 6 -0.000000653 -0.000000530 -0.000000716 14 6 -0.000000610 -0.000000040 -0.000000251 15 6 -0.000000688 0.000000449 0.000000070 16 6 -0.000001217 0.000000815 0.000000214 17 6 -0.000001242 0.000001171 0.000000523 18 6 -0.000000734 0.000001214 0.000000758 19 6 -0.000000211 0.000000754 0.000000622 20 6 -0.000000259 0.000000417 0.000000229 21 6 -0.000000045 -0.000000147 -0.000000094 22 6 0.000000080 -0.000000064 -0.000000102 23 6 0.000000025 -0.000000197 -0.000000145 24 6 0.000000559 -0.000000217 0.000000039 25 6 0.000001183 -0.000000264 0.000000256 26 6 0.000001184 -0.000000330 0.000000179 27 6 0.000001741 -0.000000348 0.000000360 28 6 0.000002267 -0.000000333 0.000000598 29 6 0.000002246 -0.000000280 0.000000656 30 6 0.000001710 -0.000000210 0.000000488 31 6 0.000002847 -0.000000402 0.000000736 32 1 -0.000001769 -0.000000116 -0.000000788 33 1 -0.000001965 -0.000000379 -0.000001087 34 1 -0.000001579 0.000000825 0.000000095 35 1 -0.000000775 0.000001543 0.000001026 36 1 0.000000375 -0.000000131 0.000000029 37 1 -0.000000109 -0.000000236 -0.000000225 38 1 0.000000784 -0.000000367 -0.000000015 39 1 0.000001743 -0.000000429 0.000000303 40 1 0.000002679 -0.000000248 0.000000833 41 1 0.000001694 -0.000000170 0.000000511 42 1 -0.000000238 -0.000000651 -0.000000650 43 1 -0.000000705 -0.000000811 -0.000000986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003289 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000073 RMS 0.000000015 Search for a local minimum. Step number 93 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 93 DE= -9.09D-12 DEPred=-4.51D-12 R= 2.01D+00 Trust test= 2.01D+00 RLast= 8.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00105 0.00379 0.00543 0.00637 0.01106 Eigenvalues --- 0.01184 0.01366 0.01513 0.01610 0.01840 Eigenvalues --- 0.01853 0.01880 0.01940 0.02072 0.02119 Eigenvalues --- 0.02122 0.02158 0.02183 0.02188 0.02224 Eigenvalues --- 0.02227 0.02237 0.02252 0.02255 0.02263 Eigenvalues --- 0.02308 0.02363 0.02472 0.02491 0.02523 Eigenvalues --- 0.02638 0.03565 0.03672 0.04753 0.05366 Eigenvalues --- 0.05567 0.06448 0.06507 0.07056 0.07484 Eigenvalues --- 0.07943 0.08220 0.09274 0.12140 0.12807 Eigenvalues --- 0.15397 0.15657 0.15890 0.15978 0.15986 Eigenvalues --- 0.16002 0.16009 0.16024 0.16048 0.16133 Eigenvalues --- 0.16147 0.16717 0.19818 0.21800 0.22050 Eigenvalues --- 0.22673 0.23021 0.23353 0.23617 0.23720 Eigenvalues --- 0.23967 0.24307 0.24845 0.24938 0.25026 Eigenvalues --- 0.25227 0.25776 0.25834 0.26094 0.27006 Eigenvalues --- 0.28255 0.29519 0.33111 0.33782 0.34858 Eigenvalues --- 0.34897 0.35410 0.35517 0.35806 0.35864 Eigenvalues --- 0.35877 0.35914 0.35954 0.36098 0.36252 Eigenvalues --- 0.36368 0.36474 0.37038 0.38678 0.40821 Eigenvalues --- 0.41208 0.41511 0.42323 0.42352 0.42982 Eigenvalues --- 0.43951 0.45216 0.45244 0.46254 0.46597 Eigenvalues --- 0.46993 0.47268 0.47455 0.48425 0.49987 Eigenvalues --- 0.50315 0.52110 0.52414 0.52643 0.53708 Eigenvalues --- 0.54332 0.54683 0.55626 0.56916 0.57345 Eigenvalues --- 0.61007 0.67371 1.28756 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-4.50011083D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04675046D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002573 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91886 -0.00000 0.00000 0.00000 0.00000 2.91886 R19 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 -0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 -0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 -0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 -0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 -0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13431 D5 -2.85223 0.00000 0.00000 0.00000 0.00000 -2.85223 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90183 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00000 0.00000 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07770 0.00000 0.00000 0.00004 0.00004 -3.07766 D80 0.06457 0.00000 0.00000 0.00004 0.00004 0.06461 D81 0.07531 0.00000 0.00000 0.00004 0.00004 0.07535 D82 -3.06560 0.00000 0.00000 0.00004 0.00004 -3.06556 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 -0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.157505D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233966 5.336064 7.763113 2 9 0 -0.209399 7.358288 1.454100 3 9 0 3.029559 10.099840 4.840815 4 8 0 2.783125 5.893664 5.091162 5 1 0 1.838037 5.707574 5.036009 6 7 0 4.851964 6.240107 1.504169 7 7 0 4.808768 8.241230 2.550052 8 7 0 4.710838 7.232899 3.444444 9 7 0 1.916308 7.709221 8.767770 10 7 0 -0.156710 9.187807 15.911227 11 6 0 4.895028 7.593324 1.406766 12 6 0 4.725916 6.052017 2.801496 13 6 0 4.463369 7.507976 4.834623 14 6 0 2.973941 7.286568 5.178663 15 6 0 2.074390 8.054482 4.161651 16 6 0 1.282075 7.344790 3.260261 17 6 0 0.549357 8.050816 2.323637 18 6 0 0.525409 9.443975 2.303930 19 6 0 1.347049 10.131593 3.171367 20 6 0 2.119888 9.440133 4.055791 21 6 0 2.621982 7.813804 6.505053 22 6 0 2.249853 7.098283 7.625129 23 6 0 1.780201 5.496557 9.376802 24 6 0 1.658574 6.838350 9.749277 25 6 0 1.271825 7.320941 11.080665 26 6 0 1.069427 6.441031 12.146920 27 6 0 0.701846 6.917131 13.391366 28 6 0 0.532261 8.290731 13.584712 29 6 0 0.734571 9.179568 12.524839 30 6 0 1.101593 8.693338 11.284911 31 6 0 0.152073 8.786245 14.868941 32 1 0 4.999128 8.114552 0.469854 33 1 0 4.645931 5.110875 3.316838 34 1 0 1.267079 6.266252 3.226285 35 1 0 -0.180082 9.936464 1.642540 36 1 0 2.637969 8.887359 6.627331 37 1 0 1.614049 4.623523 9.985536 38 1 0 1.201953 5.376804 12.016282 39 1 0 0.547071 6.233943 14.213269 40 1 0 0.602727 10.240433 12.678914 41 1 0 1.259831 9.370013 10.458553 42 1 0 4.745253 8.537389 5.020327 43 1 0 5.057009 6.840053 5.455607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061379 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780624 4.443752 4.555198 0.964812 0.000000 6 N 6.844384 5.183650 5.417741 4.155315 4.673462 7 N 6.499661 5.211784 3.444940 4.008932 4.628675 8 N 5.327643 5.309042 3.604984 2.867283 3.621144 9 N 2.596559 7.624406 4.730261 4.191070 4.235417 10 N 9.324324 14.572524 11.555870 11.686223 11.591436 11 C 7.251180 5.110055 4.642768 4.574249 5.106139 12 C 5.598218 5.280071 4.839558 3.007006 3.667634 13 C 4.273581 5.769324 2.962029 2.344149 3.189728 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515062 3.609878 2.357350 2.456711 2.515620 16 C 5.021628 2.342412 3.625211 2.776890 2.478478 17 C 6.308381 1.345883 4.084861 4.159593 3.808994 18 C 7.042498 2.369018 3.624460 5.046846 4.811231 19 C 6.698347 3.614244 2.370423 4.869083 4.825962 20 C 5.531784 4.065520 1.370758 3.753575 3.869401 21 C 2.805792 5.808300 2.856881 2.389977 2.684933 22 C 1.767684 6.648092 4.167697 2.855954 2.967694 23 C 1.683940 8.378172 6.582271 4.419305 4.346304 24 C 2.555932 8.518781 6.050613 4.884166 4.850335 25 C 3.983919 9.739927 7.053201 6.339976 6.281832 26 C 4.668497 10.808013 8.402867 7.281489 7.189837 27 C 6.043542 11.980122 9.415934 8.618155 8.518565 28 C 6.746619 12.188981 9.271737 9.107837 9.025412 29 C 6.300377 11.259193 8.072057 8.381724 8.327962 30 C 4.995661 10.007293 6.871803 7.002018 6.964618 31 C 8.168894 13.495470 10.515169 10.530642 10.440653 32 H 8.279960 5.354384 5.189014 5.585651 6.052752 33 H 5.063363 5.665235 5.461222 2.689058 3.346023 34 H 4.731060 2.552091 4.517681 2.432074 1.978185 35 H 8.028245 2.585220 4.534032 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142719 7.646037 5.189884 5.071800 38 H 4.376775 10.838722 8.782627 7.122116 7.016995 39 H 6.727282 12.830932 10.437950 9.398328 9.282551 40 H 7.132943 11.617347 8.206404 9.012353 8.971443 41 H 4.948443 9.342690 5.934944 6.573759 6.569000 42 H 4.906926 6.217462 2.327463 3.293060 4.057093 43 H 3.944127 6.634431 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799754 14.336606 13 C 3.584748 2.424092 1.438577 4.690167 12.118504 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179457 2.853111 4.621745 12.013108 16 C 4.128958 3.707501 3.435529 5.555872 12.865215 17 C 4.739475 4.269672 4.386698 6.596369 13.653347 18 C 5.442745 4.455820 4.869030 6.835584 13.626792 19 C 5.496149 3.992869 4.448829 6.124677 12.862973 20 C 4.920893 3.306765 3.458129 5.023968 12.074681 21 C 5.697209 4.539466 3.750746 2.372510 9.903793 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483334 7.956755 6.840789 2.298984 7.750849 24 C 8.862135 7.982520 7.015903 1.337236 6.839944 25 C 10.280802 9.280531 8.375347 2.432201 5.372172 26 C 11.296730 10.455775 9.466784 3.707312 4.818527 27 C 12.609017 11.668510 10.729072 4.845613 3.498969 28 C 12.992475 11.834470 11.018373 5.045460 2.586909 29 C 12.126357 10.815541 10.102168 4.204045 3.501724 30 C 10.758557 9.499753 8.753997 2.822808 4.819816 31 C 14.394059 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861348 16.314734 33 H 2.145550 3.227011 2.126848 6.626832 14.082094 34 H 3.977156 4.111129 3.583501 5.762961 13.094671 35 H 6.245294 5.346589 5.871731 7.753991 14.288333 36 H 6.177095 4.664123 4.143041 2.547604 9.700063 37 H 9.221227 8.864561 7.693168 3.331043 7.686488 38 H 11.161200 10.527276 9.446363 4.062426 5.616076 39 H 13.418397 12.578628 11.588894 5.805576 3.479034 40 H 12.606885 11.148158 10.545012 4.840410 3.483190 41 H 10.143014 8.741481 8.103976 2.459256 5.636616 42 H 4.201460 2.488775 2.046042 4.767822 11.960936 43 H 4.001980 3.235300 2.078205 4.646492 11.916997 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244041 3.200696 1.544597 0.000000 15 C 3.969642 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706989 3.553290 2.558529 1.394249 17 C 4.464841 4.654802 4.681795 3.822807 2.388312 18 C 4.829429 5.421919 5.065573 4.349001 2.789473 19 C 4.705825 5.310036 4.400141 3.843200 2.413313 20 C 4.257868 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522047 3.585307 2.558310 3.597330 23 C 8.810224 7.226370 5.645935 4.717364 5.816127 24 C 8.980095 7.635350 5.698166 4.777196 5.733537 25 C 10.333737 9.060108 7.016693 6.142638 7.003924 26 C 11.459227 10.042818 8.131844 7.273149 8.208391 27 C 12.714977 11.361642 9.365683 8.529208 9.400270 28 C 12.954631 11.784580 9.624468 8.810891 9.551338 29 C 11.976524 10.966121 8.708478 7.909774 8.544229 30 C 10.638512 9.595865 7.369725 6.539950 7.217708 31 C 14.323018 13.191637 10.995853 10.203600 10.903066 32 H 1.077182 3.124939 4.439164 5.192285 4.710315 33 H 3.142129 1.075976 2.843078 3.315959 3.998920 34 H 4.270103 3.491403 3.787466 2.786791 2.173575 35 H 5.594876 6.364033 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906645 2.184959 2.662871 37 H 9.652970 7.958313 6.555196 5.661019 6.775030 38 H 11.450484 9.888706 8.170371 7.317115 8.344240 39 H 13.592614 12.154193 10.243025 9.413916 10.328702 40 H 12.348779 11.493776 9.159901 8.402484 8.915601 41 H 9.914945 9.036225 6.734867 5.929262 6.484219 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672921 4.970163 4.255710 2.982605 22 C 4.477660 5.648435 6.065570 5.463701 4.270987 23 C 6.409070 7.601733 8.196471 7.757488 6.631768 24 C 6.519629 7.605298 7.969099 7.362839 6.276772 25 C 7.820447 8.817041 9.060656 8.394190 7.386409 26 C 8.935027 9.967886 10.305245 9.708649 8.692781 27 C 10.156715 11.126685 11.373096 10.733007 9.773912 28 C 10.394773 11.263643 11.339580 10.606150 9.728413 29 C 9.460369 10.265131 10.226468 9.421726 8.585556 30 C 8.139175 9.001235 9.030696 8.243690 7.338583 31 C 11.752283 12.573120 12.587752 11.835167 11.010181 32 H 4.711198 4.820895 5.014515 4.970343 4.786035 33 H 4.038453 5.139223 6.064688 6.009276 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262563 8.460768 9.133946 8.766016 7.656206 38 H 8.974814 10.075891 10.551274 10.042988 8.984580 39 H 11.033703 12.027650 12.334388 11.736918 10.766976 40 H 9.877109 10.584376 10.405797 9.537259 8.792071 41 H 7.477796 8.271754 8.187962 7.327393 6.460648 42 H 4.063708 5.011430 5.099784 4.184248 2.939017 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010457 4.719319 3.011774 2.500729 1.397178 27 C 7.205016 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203005 4.253064 2.785264 29 C 6.454879 5.534888 4.956617 3.746843 2.414286 30 C 5.092368 4.154119 3.784283 2.471717 1.397916 31 C 8.775005 7.728047 6.605788 5.681092 4.213312 32 H 6.493450 7.732353 9.825941 9.944631 11.274392 33 H 4.644019 5.315294 6.714486 7.299640 8.749057 34 H 3.870530 4.583443 6.219694 6.559725 7.924877 35 H 6.000107 7.053456 9.130953 8.871198 9.900869 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931295 38 H 6.191050 4.831543 2.704730 2.735678 2.158687 39 H 8.137433 6.859310 5.045370 4.639825 3.394118 40 H 6.934153 6.174696 5.898707 4.612131 3.394926 41 H 4.461772 3.764199 4.055198 2.659209 2.141463 42 H 2.690030 3.883689 6.084165 5.897227 7.090285 43 H 2.824691 3.557195 5.283769 5.475853 6.797069 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447207 3.708840 32 H 12.433707 13.669891 13.855809 12.831343 11.510483 33 H 9.619305 10.968796 11.509257 10.800013 9.427967 34 H 8.924536 10.201569 10.579957 9.758795 8.417814 35 H 11.140975 12.162610 12.076065 10.946868 9.806293 36 H 6.237844 7.306336 7.293499 6.203944 4.908274 37 H 2.876026 4.206238 5.250976 5.289527 4.302835 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288228 9.436560 9.547713 8.533210 7.248834 43 H 7.799595 9.052605 9.415952 8.609927 7.284282 31 32 33 34 35 31 C 0.000000 32 H 15.207854 0.000000 33 H 12.928812 4.153570 0.000000 34 H 11.964324 4.994228 3.572078 0.000000 35 H 13.280475 5.614158 7.027090 4.251232 0.000000 36 H 8.608951 6.639790 5.408614 4.507400 5.821527 37 H 6.581282 10.686171 7.341754 6.964656 10.052455 38 H 4.567735 12.459286 9.360129 8.835124 11.415562 39 H 2.664615 14.568423 11.695903 11.010599 13.124810 40 H 2.667203 13.149481 11.415267 10.275586 11.068276 41 H 4.584696 10.739303 8.978309 7.870139 8.950771 42 H 10.869886 4.577122 3.827890 4.524859 6.133986 43 H 10.791521 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589911 2.204809 0.000000 39 H 8.304151 4.648185 2.447511 0.000000 40 H 6.526460 6.310843 4.945002 4.290606 0.000000 41 H 4.100059 4.783136 4.286676 4.943769 2.473746 42 H 2.673122 7.055217 8.455037 10.365364 8.872138 43 H 3.378780 6.106327 7.748871 9.869324 9.142176 41 42 43 41 H 0.000000 42 H 6.512736 0.000000 43 H 6.771169 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356218 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708210921 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356089012 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3044. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 2403 2246. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3044. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3171 985. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000515 -0.000000128 -0.000000317 2 9 -0.000001749 0.000001565 0.000000673 3 9 0.000000257 -0.000000030 0.000000087 4 8 -0.000001147 0.000000067 -0.000000436 5 1 -0.000001243 0.000000362 -0.000000157 6 7 -0.000002098 -0.000000193 -0.000001004 7 7 -0.000001082 -0.000000322 -0.000000702 8 7 -0.000001172 -0.000000399 -0.000000837 9 7 0.000000600 -0.000000163 0.000000122 10 7 0.000003291 -0.000000420 0.000000914 11 6 -0.000001690 -0.000000238 -0.000000820 12 6 -0.000001795 -0.000000344 -0.000000985 13 6 -0.000000653 -0.000000513 -0.000000717 14 6 -0.000000650 -0.000000068 -0.000000314 15 6 -0.000000661 0.000000387 0.000000093 16 6 -0.000001165 0.000000797 0.000000264 17 6 -0.000001216 0.000001216 0.000000573 18 6 -0.000000759 0.000001204 0.000000742 19 6 -0.000000261 0.000000837 0.000000573 20 6 -0.000000197 0.000000371 0.000000286 21 6 -0.000000043 -0.000000071 -0.000000105 22 6 0.000000019 -0.000000174 -0.000000090 23 6 0.000000006 -0.000000208 -0.000000178 24 6 0.000000635 -0.000000205 0.000000041 25 6 0.000001158 -0.000000257 0.000000218 26 6 0.000001184 -0.000000334 0.000000177 27 6 0.000001718 -0.000000399 0.000000339 28 6 0.000002268 -0.000000338 0.000000598 29 6 0.000002280 -0.000000258 0.000000643 30 6 0.000001719 -0.000000229 0.000000464 31 6 0.000002836 -0.000000368 0.000000798 32 1 -0.000001769 -0.000000116 -0.000000784 33 1 -0.000001956 -0.000000383 -0.000001098 34 1 -0.000001582 0.000000815 0.000000087 35 1 -0.000000765 0.000001546 0.000001037 36 1 0.000000367 -0.000000130 0.000000034 37 1 -0.000000111 -0.000000217 -0.000000252 38 1 0.000000759 -0.000000353 -0.000000007 39 1 0.000001733 -0.000000433 0.000000306 40 1 0.000002687 -0.000000233 0.000000839 41 1 0.000001712 -0.000000168 0.000000524 42 1 -0.000000243 -0.000000652 -0.000000656 43 1 -0.000000705 -0.000000825 -0.000000974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003291 RMS 0.000000947 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 0.000000014 Search for a local minimum. Step number 94 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 94 DE= 7.73D-12 DEPred=-4.16D-12 R=-1.86D+00 Trust test=-1.86D+00 RLast= 8.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00103 0.00372 0.00543 0.00637 0.01109 Eigenvalues --- 0.01186 0.01369 0.01512 0.01610 0.01839 Eigenvalues --- 0.01848 0.01879 0.01948 0.02072 0.02119 Eigenvalues --- 0.02121 0.02156 0.02183 0.02188 0.02224 Eigenvalues --- 0.02227 0.02236 0.02252 0.02255 0.02263 Eigenvalues --- 0.02308 0.02364 0.02472 0.02491 0.02523 Eigenvalues --- 0.02638 0.03565 0.03674 0.04749 0.05365 Eigenvalues --- 0.05567 0.06450 0.06507 0.07056 0.07486 Eigenvalues --- 0.07941 0.08219 0.09276 0.12136 0.12808 Eigenvalues --- 0.15385 0.15660 0.15892 0.15978 0.15986 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16134 Eigenvalues --- 0.16148 0.16718 0.19824 0.21814 0.22050 Eigenvalues --- 0.22678 0.23021 0.23357 0.23617 0.23718 Eigenvalues --- 0.23967 0.24305 0.24844 0.24938 0.25027 Eigenvalues --- 0.25228 0.25772 0.25833 0.26095 0.27004 Eigenvalues --- 0.28255 0.29532 0.33111 0.33777 0.34861 Eigenvalues --- 0.34896 0.35412 0.35517 0.35806 0.35865 Eigenvalues --- 0.35877 0.35915 0.35954 0.36098 0.36252 Eigenvalues --- 0.36369 0.36473 0.37041 0.38697 0.40818 Eigenvalues --- 0.41216 0.41539 0.42325 0.42346 0.42982 Eigenvalues --- 0.43957 0.45218 0.45250 0.46255 0.46601 Eigenvalues --- 0.46995 0.47268 0.47454 0.48425 0.49981 Eigenvalues --- 0.50312 0.52106 0.52410 0.52643 0.53712 Eigenvalues --- 0.54329 0.54686 0.55633 0.56923 0.57348 Eigenvalues --- 0.61017 0.67391 1.28758 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-4.55495432D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02688795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002866 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 -0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 -0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 -0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 -0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 -0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 -0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 -0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 -0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 -0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 -0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 -0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 -0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85223 -0.00000 0.00000 0.00000 0.00000 -2.85223 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09301 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90183 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 -0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00000 -0.00000 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07766 -0.00000 0.00000 -0.00005 -0.00005 -3.07770 D80 0.06461 -0.00000 0.00000 -0.00004 -0.00004 0.06457 D81 0.07535 -0.00000 0.00000 -0.00005 -0.00005 0.07530 D82 -3.06556 -0.00000 0.00000 -0.00005 -0.00005 -3.06561 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00000 -0.00000 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 -0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.875330D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233982 5.336064 7.763116 2 9 0 -0.209405 7.358265 1.454109 3 9 0 3.029547 10.099841 4.840812 4 8 0 2.783138 5.893664 5.091164 5 1 0 1.838052 5.707568 5.036013 6 7 0 4.851968 6.240118 1.504166 7 7 0 4.808760 8.241241 2.550049 8 7 0 4.710840 7.232910 3.444441 9 7 0 1.916312 7.709220 8.767770 10 7 0 -0.156718 9.187811 15.911222 11 6 0 4.895022 7.593335 1.406763 12 6 0 4.725925 6.052029 2.801493 13 6 0 4.463372 7.507986 4.834620 14 6 0 2.973947 7.286569 5.178664 15 6 0 2.074388 8.054477 4.161653 16 6 0 1.282075 7.344779 3.260266 17 6 0 0.549350 8.050799 2.323644 18 6 0 0.525393 9.443958 2.303935 19 6 0 1.347031 10.131582 3.171369 20 6 0 2.119877 9.440128 4.055791 21 6 0 2.621987 7.813804 6.505054 22 6 0 2.249861 7.098282 7.625131 23 6 0 1.780214 5.496556 9.376804 24 6 0 1.658579 6.838349 9.749277 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069378 6.441027 12.146907 27 6 0 0.701794 6.917129 13.391352 28 6 0 0.532258 8.290733 13.584709 29 6 0 0.734619 9.179573 12.524849 30 6 0 1.101643 8.693342 11.284922 31 6 0 0.152068 8.786248 14.868937 32 1 0 4.999115 8.114564 0.469850 33 1 0 4.645948 5.110885 3.316836 34 1 0 1.267085 6.266241 3.226291 35 1 0 -0.180104 9.936442 1.642548 36 1 0 2.637968 8.887359 6.627330 37 1 0 1.614068 4.623521 9.985538 38 1 0 1.201862 5.376796 12.016260 39 1 0 0.546979 6.233938 14.213245 40 1 0 0.602812 10.240441 12.678932 41 1 0 1.259920 9.370020 10.458574 42 1 0 4.745250 8.537401 5.020324 43 1 0 5.057017 6.840066 5.455603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061374 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443750 4.555198 0.964812 0.000000 6 N 6.844386 5.183653 5.417738 4.155315 4.673462 7 N 6.499662 5.211785 3.444936 4.008931 4.628674 8 N 5.327645 5.309044 3.604981 2.867283 3.621144 9 N 2.596559 7.624400 4.730261 4.191070 4.235416 10 N 9.324326 14.572513 11.555868 11.686224 11.591435 11 C 7.251181 5.110056 4.642764 4.574248 5.106138 12 C 5.598221 5.280073 4.839556 3.007007 3.667634 13 C 4.273583 5.769325 2.962028 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408633 1.950346 15 C 4.515061 3.609878 2.357350 2.456711 2.515619 16 C 5.021625 2.342412 3.625211 2.776889 2.478477 17 C 6.308377 1.345883 4.084860 4.159592 3.808993 18 C 7.042494 2.369018 3.624460 5.046845 4.811230 19 C 6.698344 3.614244 2.370423 4.869083 4.825961 20 C 5.531783 4.065520 1.370758 3.753574 3.869401 21 C 2.805791 5.808299 2.856881 2.389977 2.684933 22 C 1.767684 6.648089 4.167697 2.855955 2.967693 23 C 1.683940 8.378164 6.582271 4.419306 4.346302 24 C 2.555932 8.518773 6.050613 4.884166 4.850333 25 C 3.983919 9.739918 7.053200 6.339976 6.281830 26 C 4.668498 10.807985 8.402869 7.281489 7.189828 27 C 6.043543 11.980094 9.415935 8.618155 8.518557 28 C 6.746620 12.188971 9.271735 9.107838 9.025411 29 C 6.300378 11.259202 8.072052 8.381724 8.327968 30 C 4.995661 10.007305 6.871798 7.002019 6.964625 31 C 8.168895 13.495459 10.515166 10.530642 10.440652 32 H 8.279961 5.354384 5.189010 5.585651 6.052751 33 H 5.063367 5.665238 5.461221 2.689060 3.346025 34 H 4.731057 2.552091 4.517681 2.432074 1.978185 35 H 8.028241 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142711 7.646037 5.189883 5.071797 38 H 4.376776 10.838677 8.782633 7.122116 7.016979 39 H 6.727283 12.830892 10.437953 9.398328 9.282539 40 H 7.132944 11.617370 8.206396 9.012354 8.971453 41 H 4.948444 9.342722 5.934936 6.573761 6.569014 42 H 4.906927 6.217464 2.327462 3.293060 4.057093 43 H 3.944131 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970966 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799755 14.336608 13 C 3.584748 2.424092 1.438577 4.690169 12.118505 14 C 4.257224 3.344781 2.455037 3.765490 11.340352 15 C 4.250775 3.179455 2.853111 4.621743 12.013104 16 C 4.128959 3.707501 3.435530 5.555869 12.865208 17 C 4.739476 4.269672 4.386699 6.596365 13.653337 18 C 5.442746 4.455820 4.869031 6.835579 13.626780 19 C 5.496148 3.992868 4.448829 6.124674 12.862963 20 C 4.920892 3.306763 3.458128 5.023965 12.074676 21 C 5.697208 4.539465 3.750746 2.372510 9.903792 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483336 7.956757 6.840792 2.298984 7.750851 24 C 8.862137 7.982521 7.015906 1.337236 6.839945 25 C 10.280803 9.280531 8.375349 2.432201 5.372172 26 C 11.296738 10.455785 9.466796 3.707313 4.818527 27 C 12.609024 11.668518 10.729082 4.845613 3.498969 28 C 12.992477 11.834469 11.018375 5.045460 2.586909 29 C 12.126352 10.815532 10.102160 4.204043 3.501724 30 C 10.758552 9.499743 8.753988 2.822806 4.819816 31 C 14.394060 13.180927 12.398160 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314731 33 H 2.145550 3.227011 2.126848 6.626835 14.082098 34 H 3.977158 4.111130 3.583503 5.762958 13.094666 35 H 6.245295 5.346590 5.871732 7.753985 14.288320 36 H 6.177095 4.664122 4.143040 2.547604 9.700062 37 H 9.221229 8.864562 7.693170 3.331043 7.686492 38 H 11.161215 10.527294 9.446384 4.062429 5.616076 39 H 13.418408 12.578641 11.588910 5.805577 3.479034 40 H 12.606876 11.148142 10.544997 4.840408 3.483190 41 H 10.143003 8.741463 8.103959 2.459252 5.636616 42 H 4.201460 2.488776 2.046042 4.767823 11.960936 43 H 4.001979 3.235301 2.078205 4.646495 11.917001 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706990 3.553291 2.558529 1.394249 17 C 4.464841 4.654804 4.681796 3.822807 2.388312 18 C 4.829429 5.421920 5.065573 4.349001 2.789473 19 C 4.705823 5.310037 4.400141 3.843200 2.413313 20 C 4.257866 4.454656 3.135557 2.574508 1.390433 21 C 5.586400 4.609422 2.504910 1.470089 2.418535 22 C 6.775696 5.522048 3.585309 2.558310 3.597329 23 C 8.810226 7.226374 5.645939 4.717364 5.816124 24 C 8.980096 7.635353 5.698169 4.777196 5.733534 25 C 10.333737 9.060111 7.016696 6.142638 7.003920 26 C 11.459235 10.042829 8.131859 7.273151 8.208382 27 C 12.714983 11.361652 9.365695 8.529209 9.400262 28 C 12.954631 11.784583 9.624470 8.810890 9.551334 29 C 11.976517 10.966116 8.708469 7.909772 8.544230 30 C 10.638504 9.595860 7.369714 6.539948 7.217710 31 C 14.323017 13.191639 10.995855 10.203599 10.903061 32 H 1.077182 3.124939 4.439164 5.192284 4.710313 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270104 3.491406 3.787467 2.786792 2.173575 35 H 5.594877 6.364035 6.135845 5.428994 3.869163 36 H 5.832934 5.199586 2.906644 2.184959 2.662870 37 H 9.652971 7.958316 6.555199 5.661019 6.775027 38 H 11.450498 9.888725 8.170396 7.317120 8.344227 39 H 13.592624 12.154208 10.243044 9.413919 10.328690 40 H 12.348767 11.493766 9.159884 8.402480 8.915605 41 H 9.914931 9.036212 6.734845 5.929258 6.484229 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541750 4.672919 4.970161 4.255709 2.982604 22 C 4.477657 5.648432 6.065567 5.463699 4.270986 23 C 6.409064 7.601727 8.196465 7.757483 6.631765 24 C 6.519624 7.605291 7.969092 7.362834 6.276770 25 C 7.820442 8.817033 9.060648 8.394184 7.386406 26 C 8.935009 9.967863 10.305222 9.708633 8.692773 27 C 10.156698 11.126662 11.373073 10.732991 9.773903 28 C 10.394767 11.263634 11.339569 10.606142 9.728408 29 C 9.460374 10.265137 10.226473 9.421728 8.585556 30 C 8.139182 9.001244 9.030704 8.243694 7.338584 31 C 11.752276 12.573110 12.587741 11.835158 11.010175 32 H 4.711197 4.820895 5.014514 4.970341 4.786032 33 H 4.038456 5.139226 6.064690 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893363 2.680818 37 H 7.262558 8.460761 9.133940 8.766011 7.656203 38 H 8.974788 10.075856 10.551240 10.042966 8.984569 39 H 11.033680 12.027618 12.334357 11.736897 10.766965 40 H 9.877122 10.584394 10.405813 9.537267 8.792073 41 H 7.477815 8.271779 8.187986 7.327408 6.460655 42 H 4.063709 5.011431 5.099785 4.184249 2.939017 43 H 4.395956 5.620864 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719320 3.011774 2.500730 1.397178 27 C 7.205017 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253065 2.785265 29 C 6.454876 5.534887 4.956619 3.746843 2.414286 30 C 5.092364 4.154118 3.784285 2.471717 1.397916 31 C 8.775004 7.728047 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825941 9.944631 11.274392 33 H 4.644020 5.315297 6.714491 7.299644 8.749061 34 H 3.870529 4.583441 6.219689 6.559720 7.924872 35 H 6.000106 7.053452 9.130945 8.871190 9.900859 36 H 1.080614 2.084953 4.448921 3.860596 4.914488 37 H 4.827793 3.478534 1.077196 2.227838 2.931297 38 H 6.191055 4.831546 2.704729 2.735679 2.158688 39 H 8.137435 6.859311 5.045370 4.639825 3.394118 40 H 6.934148 6.174694 5.898709 4.612131 3.394926 41 H 4.461766 3.764196 4.055201 2.659209 2.141463 42 H 2.690030 3.883690 6.084168 5.897230 7.090287 43 H 2.824692 3.557197 5.283775 5.475858 6.797075 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422923 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433713 13.669895 13.855807 12.831336 11.510476 33 H 9.619318 10.968807 11.509261 10.800010 9.427963 34 H 8.924518 10.201553 10.579951 9.758802 8.417822 35 H 11.140947 12.162582 12.076053 10.946874 9.806302 36 H 6.237847 7.306338 7.293497 6.203939 4.908268 37 H 2.876027 4.206239 5.250980 5.289531 4.302839 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288245 9.436574 9.547714 8.533197 7.248819 43 H 7.799618 9.052625 9.415957 8.609916 7.284269 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928816 4.153570 0.000000 34 H 11.964319 4.994228 3.572081 0.000000 35 H 13.280462 5.614158 7.027092 4.251232 0.000000 36 H 8.608950 6.639788 5.408614 4.507400 5.821526 37 H 6.581286 10.686171 7.341758 6.964650 10.052447 38 H 4.567735 12.459297 9.360150 8.835096 11.415521 39 H 2.664615 14.568431 11.695919 11.010575 13.124772 40 H 2.667203 13.149469 11.415259 10.275600 11.068295 41 H 4.584696 10.739290 8.978297 7.870159 8.950800 42 H 10.869887 4.577123 3.827890 4.524860 6.133987 43 H 10.791525 5.146400 2.780893 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589918 2.204806 0.000000 39 H 8.304155 4.648186 2.447511 0.000000 40 H 6.526452 6.310848 4.945001 4.290606 0.000000 41 H 4.100049 4.783141 4.286676 4.943769 2.473745 42 H 2.673121 7.055219 8.455066 10.365386 8.872115 43 H 3.378780 6.106332 7.748910 9.869353 9.142154 41 42 43 41 H 0.000000 42 H 6.512706 0.000000 43 H 6.771139 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356216 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709679682 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357557766 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 124. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3435 1155. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 124. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1692 219. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000562 -0.000000170 -0.000000361 2 9 -0.000001723 0.000001603 0.000000712 3 9 0.000000256 -0.000000002 0.000000082 4 8 -0.000001151 -0.000000001 -0.000000406 5 1 -0.000001214 0.000000380 -0.000000155 6 7 -0.000002152 -0.000000230 -0.000000975 7 7 -0.000001128 -0.000000333 -0.000000726 8 7 -0.000001169 -0.000000437 -0.000000786 9 7 0.000000603 -0.000000179 0.000000073 10 7 0.000003288 -0.000000410 0.000000936 11 6 -0.000001615 -0.000000185 -0.000000821 12 6 -0.000001775 -0.000000342 -0.000001033 13 6 -0.000000648 -0.000000529 -0.000000717 14 6 -0.000000611 -0.000000049 -0.000000249 15 6 -0.000000690 0.000000470 0.000000063 16 6 -0.000001220 0.000000811 0.000000212 17 6 -0.000001246 0.000001160 0.000000520 18 6 -0.000000733 0.000001218 0.000000757 19 6 -0.000000199 0.000000748 0.000000635 20 6 -0.000000249 0.000000428 0.000000235 21 6 -0.000000044 -0.000000143 -0.000000089 22 6 0.000000085 -0.000000062 -0.000000111 23 6 0.000000025 -0.000000190 -0.000000140 24 6 0.000000558 -0.000000219 0.000000040 25 6 0.000001183 -0.000000268 0.000000255 26 6 0.000001185 -0.000000326 0.000000176 27 6 0.000001744 -0.000000350 0.000000358 28 6 0.000002267 -0.000000331 0.000000596 29 6 0.000002245 -0.000000281 0.000000653 30 6 0.000001708 -0.000000212 0.000000492 31 6 0.000002849 -0.000000403 0.000000733 32 1 -0.000001769 -0.000000116 -0.000000788 33 1 -0.000001965 -0.000000378 -0.000001087 34 1 -0.000001578 0.000000824 0.000000095 35 1 -0.000000777 0.000001545 0.000001023 36 1 0.000000375 -0.000000132 0.000000028 37 1 -0.000000109 -0.000000235 -0.000000227 38 1 0.000000784 -0.000000366 -0.000000014 39 1 0.000001744 -0.000000428 0.000000303 40 1 0.000002678 -0.000000249 0.000000833 41 1 0.000001693 -0.000000170 0.000000510 42 1 -0.000000239 -0.000000650 -0.000000650 43 1 -0.000000706 -0.000000811 -0.000000986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003288 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000017 Search for a local minimum. Step number 95 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 95 DE= -2.68D-11 DEPred=-4.88D-12 R= 5.50D+00 Trust test= 5.50D+00 RLast= 9.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00105 0.00379 0.00543 0.00637 0.01105 Eigenvalues --- 0.01184 0.01366 0.01513 0.01610 0.01840 Eigenvalues --- 0.01854 0.01880 0.01939 0.02073 0.02119 Eigenvalues --- 0.02122 0.02158 0.02183 0.02188 0.02224 Eigenvalues --- 0.02227 0.02237 0.02252 0.02255 0.02263 Eigenvalues --- 0.02308 0.02363 0.02472 0.02491 0.02523 Eigenvalues --- 0.02638 0.03565 0.03672 0.04753 0.05366 Eigenvalues --- 0.05567 0.06448 0.06508 0.07055 0.07483 Eigenvalues --- 0.07943 0.08220 0.09274 0.12140 0.12808 Eigenvalues --- 0.15388 0.15657 0.15889 0.15978 0.15986 Eigenvalues --- 0.16002 0.16009 0.16024 0.16048 0.16134 Eigenvalues --- 0.16148 0.16712 0.19816 0.21798 0.22050 Eigenvalues --- 0.22672 0.23020 0.23350 0.23615 0.23717 Eigenvalues --- 0.23967 0.24308 0.24845 0.24938 0.25027 Eigenvalues --- 0.25226 0.25776 0.25835 0.26098 0.27012 Eigenvalues --- 0.28261 0.29525 0.33111 0.33785 0.34857 Eigenvalues --- 0.34896 0.35410 0.35518 0.35806 0.35864 Eigenvalues --- 0.35877 0.35914 0.35954 0.36099 0.36253 Eigenvalues --- 0.36369 0.36474 0.37037 0.38683 0.40820 Eigenvalues --- 0.41215 0.41508 0.42327 0.42352 0.42982 Eigenvalues --- 0.43954 0.45219 0.45244 0.46255 0.46598 Eigenvalues --- 0.46994 0.47268 0.47456 0.48428 0.49981 Eigenvalues --- 0.50314 0.52106 0.52417 0.52642 0.53711 Eigenvalues --- 0.54326 0.54685 0.55626 0.56925 0.57354 Eigenvalues --- 0.61011 0.67362 1.28756 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-6.15904392D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04916629D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003039 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91886 -0.00000 0.00000 0.00000 0.00000 2.91886 R19 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 -0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 -0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 -0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 -0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 -0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 -0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13431 D5 -2.85223 0.00000 0.00000 0.00000 0.00000 -2.85222 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09301 D46 -3.03093 0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90183 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00000 0.00000 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07770 0.00000 0.00000 0.00005 0.00005 -3.07765 D80 0.06457 0.00000 0.00000 0.00005 0.00005 0.06462 D81 0.07530 0.00000 0.00000 0.00005 0.00005 0.07535 D82 -3.06561 0.00000 0.00000 0.00005 0.00005 -3.06556 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 -0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 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=-5.802781D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233965 5.336064 7.763113 2 9 0 -0.209399 7.358289 1.454099 3 9 0 3.029560 10.099840 4.840815 4 8 0 2.783124 5.893664 5.091162 5 1 0 1.838036 5.707574 5.036009 6 7 0 4.851964 6.240106 1.504169 7 7 0 4.808768 8.241229 2.550053 8 7 0 4.710838 7.232898 3.444445 9 7 0 1.916307 7.709221 8.767770 10 7 0 -0.156710 9.187807 15.911227 11 6 0 4.895029 7.593323 1.406767 12 6 0 4.725915 6.052017 2.801496 13 6 0 4.463369 7.507975 4.834623 14 6 0 2.973941 7.286568 5.178663 15 6 0 2.074390 8.054483 4.161651 16 6 0 1.282075 7.344791 3.260261 17 6 0 0.549358 8.050817 2.323637 18 6 0 0.525410 9.443976 2.303930 19 6 0 1.347050 10.131594 3.171367 20 6 0 2.119888 9.440134 4.055791 21 6 0 2.621982 7.813804 6.505053 22 6 0 2.249853 7.098283 7.625129 23 6 0 1.780201 5.496557 9.376802 24 6 0 1.658574 6.838350 9.749277 25 6 0 1.271825 7.320941 11.080665 26 6 0 1.069430 6.441031 12.146920 27 6 0 0.701849 6.917132 13.391367 28 6 0 0.532261 8.290730 13.584712 29 6 0 0.734568 9.179568 12.524839 30 6 0 1.101590 8.693338 11.284911 31 6 0 0.152073 8.786245 14.868941 32 1 0 4.999129 8.114552 0.469855 33 1 0 4.645930 5.110874 3.316838 34 1 0 1.267078 6.266253 3.226285 35 1 0 -0.180081 9.936465 1.642540 36 1 0 2.637969 8.887359 6.627331 37 1 0 1.614048 4.623523 9.985536 38 1 0 1.201959 5.376804 12.016283 39 1 0 0.547077 6.233944 14.213271 40 1 0 0.602721 10.240432 12.678913 41 1 0 1.259826 9.370013 10.458552 42 1 0 4.745253 8.537389 5.020327 43 1 0 5.057008 6.840052 5.455607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061379 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780624 4.443752 4.555198 0.964812 0.000000 6 N 6.844384 5.183651 5.417741 4.155315 4.673462 7 N 6.499661 5.211784 3.444940 4.008932 4.628675 8 N 5.327643 5.309042 3.604984 2.867283 3.621144 9 N 2.596559 7.624406 4.730261 4.191070 4.235417 10 N 9.324324 14.572524 11.555871 11.686223 11.591436 11 C 7.251180 5.110055 4.642768 4.574249 5.106139 12 C 5.598218 5.280071 4.839558 3.007006 3.667633 13 C 4.273581 5.769324 2.962028 2.344149 3.189728 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515063 3.609878 2.357350 2.456711 2.515620 16 C 5.021628 2.342412 3.625211 2.776890 2.478478 17 C 6.308381 1.345883 4.084861 4.159593 3.808994 18 C 7.042498 2.369018 3.624460 5.046846 4.811231 19 C 6.698347 3.614244 2.370423 4.869083 4.825962 20 C 5.531784 4.065520 1.370758 3.753575 3.869401 21 C 2.805792 5.808300 2.856881 2.389977 2.684933 22 C 1.767684 6.648092 4.167697 2.855954 2.967694 23 C 1.683940 8.378172 6.582271 4.419305 4.346304 24 C 2.555932 8.518781 6.050613 4.884166 4.850335 25 C 3.983919 9.739928 7.053201 6.339976 6.281832 26 C 4.668497 10.808015 8.402866 7.281489 7.189838 27 C 6.043542 11.980123 9.415934 8.618155 8.518565 28 C 6.746619 12.188982 9.271737 9.107837 9.025412 29 C 6.300377 11.259192 8.072057 8.381724 8.327962 30 C 4.995661 10.007292 6.871803 7.002018 6.964618 31 C 8.168894 13.495470 10.515169 10.530642 10.440653 32 H 8.279960 5.354384 5.189014 5.585651 6.052752 33 H 5.063363 5.665235 5.461222 2.689058 3.346023 34 H 4.731060 2.552091 4.517681 2.432074 1.978185 35 H 8.028245 2.585220 4.534032 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142719 7.646037 5.189884 5.071800 38 H 4.376775 10.838724 8.782627 7.122116 7.016996 39 H 6.727282 12.830934 10.437950 9.398328 9.282552 40 H 7.132943 11.617346 8.206405 9.012353 8.971442 41 H 4.948443 9.342688 5.934945 6.573759 6.568999 42 H 4.906926 6.217462 2.327463 3.293060 4.057093 43 H 3.944127 6.634431 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799754 14.336606 13 C 3.584748 2.424092 1.438577 4.690167 12.118503 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179457 2.853111 4.621745 12.013108 16 C 4.128958 3.707501 3.435529 5.555872 12.865215 17 C 4.739475 4.269672 4.386698 6.596369 13.653347 18 C 5.442745 4.455820 4.869030 6.835584 13.626792 19 C 5.496149 3.992869 4.448829 6.124678 12.862973 20 C 4.920893 3.306765 3.458129 5.023968 12.074682 21 C 5.697209 4.539466 3.750746 2.372510 9.903794 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483334 7.956755 6.840788 2.298984 7.750849 24 C 8.862135 7.982520 7.015903 1.337236 6.839944 25 C 10.280802 9.280531 8.375347 2.432201 5.372172 26 C 11.296729 10.455775 9.466784 3.707312 4.818527 27 C 12.609016 11.668510 10.729071 4.845613 3.498969 28 C 12.992475 11.834470 11.018373 5.045460 2.586909 29 C 12.126358 10.815542 10.102169 4.204045 3.501724 30 C 10.758557 9.499753 8.753997 2.822808 4.819816 31 C 14.394059 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861348 16.314734 33 H 2.145550 3.227011 2.126848 6.626832 14.082094 34 H 3.977156 4.111130 3.583501 5.762961 13.094671 35 H 6.245294 5.346589 5.871731 7.753991 14.288334 36 H 6.177095 4.664123 4.143041 2.547604 9.700064 37 H 9.221227 8.864561 7.693168 3.331043 7.686488 38 H 11.161200 10.527275 9.446361 4.062425 5.616076 39 H 13.418396 12.578627 11.588893 5.805576 3.479034 40 H 12.606886 11.148159 10.545012 4.840410 3.483190 41 H 10.143015 8.741482 8.103977 2.459256 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960936 43 H 4.001980 3.235300 2.078205 4.646491 11.916996 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244041 3.200696 1.544597 0.000000 15 C 3.969642 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706989 3.553290 2.558529 1.394249 17 C 4.464841 4.654802 4.681795 3.822807 2.388312 18 C 4.829429 5.421919 5.065573 4.349001 2.789473 19 C 4.705825 5.310036 4.400141 3.843200 2.413313 20 C 4.257868 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522047 3.585307 2.558310 3.597330 23 C 8.810224 7.226370 5.645935 4.717364 5.816127 24 C 8.980095 7.635350 5.698166 4.777196 5.733537 25 C 10.333737 9.060108 7.016693 6.142638 7.003924 26 C 11.459227 10.042817 8.131844 7.273149 8.208392 27 C 12.714977 11.361642 9.365682 8.529208 9.400271 28 C 12.954631 11.784580 9.624468 8.810891 9.551338 29 C 11.976524 10.966122 8.708479 7.909774 8.544229 30 C 10.638512 9.595866 7.369725 6.539951 7.217707 31 C 14.323018 13.191636 10.995853 10.203600 10.903066 32 H 1.077182 3.124939 4.439164 5.192285 4.710315 33 H 3.142129 1.075976 2.843078 3.315959 3.998919 34 H 4.270104 3.491403 3.787466 2.786791 2.173575 35 H 5.594876 6.364033 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906645 2.184959 2.662871 37 H 9.652970 7.958313 6.555196 5.661019 6.775030 38 H 11.450483 9.888705 8.170369 7.317114 8.344240 39 H 13.592613 12.154192 10.243024 9.413916 10.328703 40 H 12.348780 11.493777 9.159902 8.402484 8.915600 41 H 9.914946 9.036226 6.734868 5.929263 6.484219 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672921 4.970163 4.255710 2.982605 22 C 4.477660 5.648436 6.065571 5.463701 4.270987 23 C 6.409070 7.601734 8.196471 7.757488 6.631768 24 C 6.519629 7.605298 7.969099 7.362839 6.276772 25 C 7.820447 8.817041 9.060657 8.394190 7.386410 26 C 8.935027 9.967887 10.305246 9.708650 8.692782 27 C 10.156715 11.126686 11.373097 10.733008 9.773912 28 C 10.394773 11.263643 11.339580 10.606150 9.728413 29 C 9.460369 10.265130 10.226468 9.421726 8.585556 30 C 8.139174 9.001234 9.030695 8.243690 7.338583 31 C 11.752283 12.573120 12.587752 11.835167 11.010181 32 H 4.711198 4.820896 5.014515 4.970343 4.786035 33 H 4.038453 5.139223 6.064688 6.009276 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262564 8.460768 9.133946 8.766016 7.656206 38 H 8.974816 10.075893 10.551276 10.042989 8.984580 39 H 11.033704 12.027652 12.334390 11.736919 10.766977 40 H 9.877108 10.584375 10.405796 9.537258 8.792070 41 H 7.477795 8.271752 8.187961 7.327392 6.460648 42 H 4.063708 5.011430 5.099784 4.184248 2.939016 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547542 1.468014 0.000000 26 C 6.010456 4.719319 3.011774 2.500729 1.397178 27 C 7.205016 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203005 4.253064 2.785264 29 C 6.454879 5.534888 4.956617 3.746843 2.414286 30 C 5.092368 4.154119 3.784283 2.471717 1.397916 31 C 8.775005 7.728047 6.605788 5.681092 4.213312 32 H 6.493450 7.732353 9.825941 9.944631 11.274392 33 H 4.644018 5.315294 6.714486 7.299639 8.749057 34 H 3.870530 4.583443 6.219694 6.559725 7.924878 35 H 6.000108 7.053456 9.130953 8.871198 9.900869 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931295 38 H 6.191049 4.831543 2.704730 2.735677 2.158687 39 H 8.137432 6.859310 5.045370 4.639825 3.394118 40 H 6.934153 6.174696 5.898707 4.612131 3.394926 41 H 4.461772 3.764199 4.055198 2.659209 2.141463 42 H 2.690030 3.883689 6.084165 5.897227 7.090285 43 H 2.824691 3.557195 5.283769 5.475853 6.797069 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447206 3.708840 32 H 12.433707 13.669891 13.855809 12.831344 11.510484 33 H 9.619304 10.968795 11.509257 10.800014 9.427967 34 H 8.924536 10.201570 10.579957 9.758795 8.417813 35 H 11.140976 12.162612 12.076065 10.946868 9.806292 36 H 6.237844 7.306336 7.293499 6.203944 4.908274 37 H 2.876026 4.206238 5.250976 5.289526 4.302835 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288227 9.436559 9.547713 8.533210 7.248834 43 H 7.799594 9.052604 9.415952 8.609928 7.284283 31 32 33 34 35 31 C 0.000000 32 H 15.207854 0.000000 33 H 12.928812 4.153570 0.000000 34 H 11.964324 4.994228 3.572078 0.000000 35 H 13.280476 5.614158 7.027090 4.251232 0.000000 36 H 8.608952 6.639791 5.408614 4.507400 5.821527 37 H 6.581282 10.686171 7.341754 6.964656 10.052455 38 H 4.567735 12.459285 9.360128 8.835125 11.415564 39 H 2.664615 14.568423 11.695902 11.010600 13.124813 40 H 2.667203 13.149482 11.415268 10.275585 11.068275 41 H 4.584696 10.739304 8.978309 7.870138 8.950769 42 H 10.869886 4.577122 3.827890 4.524859 6.133986 43 H 10.791521 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589911 2.204810 0.000000 39 H 8.304151 4.648185 2.447511 0.000000 40 H 6.526460 6.310842 4.945002 4.290606 0.000000 41 H 4.100060 4.783136 4.286676 4.943769 2.473746 42 H 2.673122 7.055217 8.455036 10.365363 8.872139 43 H 3.378780 6.106327 7.748869 9.869322 9.142177 41 42 43 41 H 0.000000 42 H 6.512738 0.000000 43 H 6.771171 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356218 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708149125 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356027217 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 804. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2295 1482. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 804. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2337 1510. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 A.U. after 5 cycles NFock= 5 Conv=0.54D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000512 -0.000000123 -0.000000315 2 9 -0.000001750 0.000001564 0.000000674 3 9 0.000000266 -0.000000024 0.000000095 4 8 -0.000001146 0.000000077 -0.000000437 5 1 -0.000001247 0.000000359 -0.000000156 6 7 -0.000002097 -0.000000191 -0.000001010 7 7 -0.000001081 -0.000000326 -0.000000698 8 7 -0.000001171 -0.000000394 -0.000000841 9 7 0.000000602 -0.000000160 0.000000118 10 7 0.000003291 -0.000000422 0.000000910 11 6 -0.000001692 -0.000000242 -0.000000819 12 6 -0.000001795 -0.000000341 -0.000000979 13 6 -0.000000651 -0.000000514 -0.000000720 14 6 -0.000000653 -0.000000067 -0.000000324 15 6 -0.000000663 0.000000364 0.000000094 16 6 -0.000001162 0.000000799 0.000000267 17 6 -0.000001208 0.000001232 0.000000580 18 6 -0.000000761 0.000001196 0.000000743 19 6 -0.000000279 0.000000847 0.000000552 20 6 -0.000000198 0.000000360 0.000000290 21 6 -0.000000044 -0.000000067 -0.000000100 22 6 0.000000013 -0.000000182 -0.000000086 23 6 0.000000005 -0.000000217 -0.000000182 24 6 0.000000641 -0.000000201 0.000000035 25 6 0.000001155 -0.000000255 0.000000218 26 6 0.000001182 -0.000000337 0.000000185 27 6 0.000001715 -0.000000397 0.000000339 28 6 0.000002266 -0.000000338 0.000000602 29 6 0.000002282 -0.000000260 0.000000647 30 6 0.000001719 -0.000000223 0.000000462 31 6 0.000002838 -0.000000367 0.000000798 32 1 -0.000001770 -0.000000116 -0.000000784 33 1 -0.000001955 -0.000000385 -0.000001099 34 1 -0.000001581 0.000000817 0.000000086 35 1 -0.000000760 0.000001544 0.000001041 36 1 0.000000366 -0.000000130 0.000000034 37 1 -0.000000111 -0.000000218 -0.000000251 38 1 0.000000758 -0.000000354 -0.000000008 39 1 0.000001733 -0.000000432 0.000000304 40 1 0.000002688 -0.000000233 0.000000839 41 1 0.000001714 -0.000000168 0.000000524 42 1 -0.000000243 -0.000000653 -0.000000656 43 1 -0.000000705 -0.000000826 -0.000000974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003291 RMS 0.000000947 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 96 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 96 DE= 3.82D-11 DEPred=-5.80D-12 R=-6.58D+00 Trust test=-6.58D+00 RLast= 9.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00103 0.00371 0.00543 0.00637 0.01109 Eigenvalues --- 0.01186 0.01370 0.01512 0.01610 0.01839 Eigenvalues --- 0.01848 0.01879 0.01949 0.02072 0.02119 Eigenvalues --- 0.02121 0.02156 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02236 0.02252 0.02255 0.02264 Eigenvalues --- 0.02308 0.02364 0.02472 0.02491 0.02523 Eigenvalues --- 0.02638 0.03565 0.03674 0.04748 0.05366 Eigenvalues --- 0.05568 0.06449 0.06509 0.07056 0.07485 Eigenvalues --- 0.07942 0.08219 0.09276 0.12135 0.12808 Eigenvalues --- 0.15375 0.15660 0.15891 0.15978 0.15986 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16134 Eigenvalues --- 0.16147 0.16714 0.19824 0.21815 0.22050 Eigenvalues --- 0.22678 0.23020 0.23357 0.23615 0.23715 Eigenvalues --- 0.23967 0.24305 0.24843 0.24939 0.25028 Eigenvalues --- 0.25227 0.25773 0.25834 0.26098 0.27009 Eigenvalues --- 0.28261 0.29541 0.33110 0.33777 0.34861 Eigenvalues --- 0.34895 0.35413 0.35518 0.35806 0.35865 Eigenvalues --- 0.35877 0.35915 0.35954 0.36099 0.36253 Eigenvalues --- 0.36370 0.36473 0.37042 0.38697 0.40817 Eigenvalues --- 0.41223 0.41545 0.42328 0.42347 0.42983 Eigenvalues --- 0.43960 0.45221 0.45251 0.46256 0.46603 Eigenvalues --- 0.46996 0.47268 0.47455 0.48427 0.49975 Eigenvalues --- 0.50311 0.52104 0.52410 0.52643 0.53715 Eigenvalues --- 0.54324 0.54687 0.55634 0.56931 0.57357 Eigenvalues --- 0.61023 0.67386 1.28758 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-6.23894496D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02610252D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003350 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 -0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 -0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 -0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 -0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 -0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 -0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 -0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 -0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 -0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 -0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 -0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85222 -0.00000 0.00000 0.00000 0.00000 -2.85222 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09301 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90183 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00001 -0.00001 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07765 -0.00000 0.00000 -0.00005 -0.00005 -3.07771 D80 0.06462 -0.00000 0.00000 -0.00005 -0.00005 0.06457 D81 0.07535 -0.00000 0.00000 -0.00005 -0.00005 0.07530 D82 -3.06556 -0.00000 0.00000 -0.00005 -0.00005 -3.06561 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00001 -0.00001 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 -0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-6.630056D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233983 5.336064 7.763116 2 9 0 -0.209406 7.358263 1.454111 3 9 0 3.029546 10.099841 4.840811 4 8 0 2.783140 5.893664 5.091164 5 1 0 1.838054 5.707567 5.036014 6 7 0 4.851969 6.240119 1.504165 7 7 0 4.808759 8.241243 2.550048 8 7 0 4.710841 7.232911 3.444441 9 7 0 1.916312 7.709220 8.767770 10 7 0 -0.156719 9.187812 15.911222 11 6 0 4.895021 7.593337 1.406762 12 6 0 4.725926 6.052030 2.801493 13 6 0 4.463372 7.507987 4.834620 14 6 0 2.973947 7.286569 5.178664 15 6 0 2.074388 8.054476 4.161653 16 6 0 1.282075 7.344777 3.260267 17 6 0 0.549349 8.050797 2.323645 18 6 0 0.525391 9.443956 2.303937 19 6 0 1.347029 10.131581 3.171370 20 6 0 2.119876 9.440127 4.055791 21 6 0 2.621987 7.813804 6.505054 22 6 0 2.249862 7.098282 7.625131 23 6 0 1.780215 5.496556 9.376804 24 6 0 1.658580 6.838349 9.749277 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069373 6.441027 12.146905 27 6 0 0.701788 6.917129 13.391351 28 6 0 0.532257 8.290733 13.584709 29 6 0 0.734624 9.179574 12.524850 30 6 0 1.101648 8.693343 11.284923 31 6 0 0.152067 8.786249 14.868937 32 1 0 4.999114 8.114565 0.469849 33 1 0 4.645950 5.110886 3.316836 34 1 0 1.267085 6.266240 3.226292 35 1 0 -0.180106 9.936440 1.642549 36 1 0 2.637968 8.887359 6.627330 37 1 0 1.614070 4.623521 9.985539 38 1 0 1.201852 5.376795 12.016258 39 1 0 0.546969 6.233938 14.213243 40 1 0 0.602822 10.240442 12.678934 41 1 0 1.259929 9.370021 10.458576 42 1 0 4.745250 8.537402 5.020323 43 1 0 5.057018 6.840067 5.455603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061373 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443750 4.555198 0.964812 0.000000 6 N 6.844386 5.183653 5.417738 4.155315 4.673462 7 N 6.499662 5.211786 3.444936 4.008931 4.628674 8 N 5.327646 5.309044 3.604981 2.867283 3.621144 9 N 2.596559 7.624399 4.730261 4.191070 4.235416 10 N 9.324326 14.572511 11.555867 11.686224 11.591435 11 C 7.251182 5.110056 4.642764 4.574248 5.106138 12 C 5.598222 5.280074 4.839556 3.007007 3.667634 13 C 4.273583 5.769325 2.962027 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408633 1.950346 15 C 4.515060 3.609878 2.357350 2.456711 2.515619 16 C 5.021624 2.342412 3.625211 2.776889 2.478477 17 C 6.308376 1.345883 4.084860 4.159592 3.808993 18 C 7.042493 2.369018 3.624460 5.046845 4.811230 19 C 6.698344 3.614244 2.370423 4.869083 4.825961 20 C 5.531782 4.065520 1.370758 3.753574 3.869401 21 C 2.805791 5.808298 2.856881 2.389977 2.684933 22 C 1.767684 6.648088 4.167697 2.855955 2.967693 23 C 1.683940 8.378163 6.582271 4.419306 4.346301 24 C 2.555932 8.518772 6.050613 4.884167 4.850333 25 C 3.983919 9.739917 7.053200 6.339976 6.281830 26 C 4.668498 10.807981 8.402869 7.281489 7.189827 27 C 6.043543 11.980091 9.415935 8.618155 8.518556 28 C 6.746621 12.188969 9.271735 9.107838 9.025411 29 C 6.300378 11.259202 8.072051 8.381725 8.327968 30 C 4.995661 10.007306 6.871798 7.002019 6.964626 31 C 8.168895 13.495457 10.515166 10.530642 10.440652 32 H 8.279961 5.354385 5.189010 5.585651 6.052751 33 H 5.063368 5.665239 5.461221 2.689060 3.346025 34 H 4.731056 2.552091 4.517681 2.432074 1.978184 35 H 8.028240 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142710 7.646037 5.189883 5.071797 38 H 4.376776 10.838672 8.782634 7.122117 7.016977 39 H 6.727283 12.830887 10.437953 9.398328 9.282537 40 H 7.132944 11.617372 8.206396 9.012354 8.971454 41 H 4.948444 9.342724 5.934935 6.573761 6.569016 42 H 4.906928 6.217464 2.327462 3.293060 4.057093 43 H 3.944131 6.634432 3.887767 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970966 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799756 14.336608 13 C 3.584748 2.424092 1.438577 4.690169 12.118505 14 C 4.257225 3.344781 2.455037 3.765490 11.340352 15 C 4.250775 3.179455 2.853111 4.621742 12.013103 16 C 4.128959 3.707501 3.435531 5.555868 12.865207 17 C 4.739477 4.269672 4.386700 6.596364 13.653335 18 C 5.442746 4.455820 4.869031 6.835578 13.626778 19 C 5.496149 3.992868 4.448829 6.124673 12.862962 20 C 4.920892 3.306763 3.458128 5.023965 12.074675 21 C 5.697208 4.539465 3.750746 2.372510 9.903792 22 C 6.706237 5.797480 4.853114 1.337956 8.877898 23 C 8.483337 7.956757 6.840792 2.298984 7.750851 24 C 8.862138 7.982521 7.015906 1.337236 6.839945 25 C 10.280804 9.280531 8.375349 2.432201 5.372172 26 C 11.296739 10.455786 9.466798 3.707313 4.818527 27 C 12.609025 11.668519 10.729084 4.845614 3.498969 28 C 12.992477 11.834469 11.018375 5.045460 2.586909 29 C 12.126352 10.815531 10.102160 4.204043 3.501724 30 C 10.758552 9.499742 8.753987 2.822806 4.819816 31 C 14.394060 13.180927 12.398161 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314731 33 H 2.145550 3.227011 2.126848 6.626835 14.082099 34 H 3.977159 4.111131 3.583503 5.762957 13.094665 35 H 6.245296 5.346590 5.871733 7.753983 14.288317 36 H 6.177094 4.664121 4.143040 2.547604 9.700061 37 H 9.221229 8.864563 7.693170 3.331043 7.686492 38 H 11.161217 10.527296 9.446386 4.062429 5.616075 39 H 13.418409 12.578642 11.588912 5.805577 3.479034 40 H 12.606875 11.148141 10.544996 4.840408 3.483190 41 H 10.143002 8.741461 8.103957 2.459252 5.636616 42 H 4.201460 2.488776 2.046042 4.767823 11.960936 43 H 4.001979 3.235301 2.078205 4.646495 11.917002 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706991 3.553291 2.558529 1.394249 17 C 4.464842 4.654804 4.681796 3.822807 2.388312 18 C 4.829429 5.421921 5.065574 4.349001 2.789473 19 C 4.705823 5.310037 4.400141 3.843200 2.413313 20 C 4.257866 4.454656 3.135557 2.574508 1.390433 21 C 5.586400 4.609422 2.504910 1.470089 2.418535 22 C 6.775696 5.522048 3.585309 2.558310 3.597329 23 C 8.810226 7.226374 5.645939 4.717364 5.816123 24 C 8.980096 7.635353 5.698170 4.777196 5.733533 25 C 10.333737 9.060111 7.016696 6.142638 7.003920 26 C 11.459236 10.042830 8.131861 7.273152 8.208381 27 C 12.714984 11.361653 9.365697 8.529210 9.400261 28 C 12.954631 11.784583 9.624470 8.810890 9.551333 29 C 11.976516 10.966116 8.708468 7.909772 8.544230 30 C 10.638504 9.595859 7.369713 6.539948 7.217710 31 C 14.323017 13.191639 10.995855 10.203599 10.903061 32 H 1.077182 3.124939 4.439164 5.192284 4.710313 33 H 3.142129 1.075976 2.843078 3.315960 3.998921 34 H 4.270105 3.491406 3.787467 2.786792 2.173575 35 H 5.594877 6.364035 6.135845 5.428994 3.869163 36 H 5.832934 5.199586 2.906644 2.184959 2.662870 37 H 9.652971 7.958316 6.555199 5.661019 6.775027 38 H 11.450500 9.888727 8.170399 7.317120 8.344226 39 H 13.592626 12.154209 10.243046 9.413919 10.328689 40 H 12.348765 11.493765 9.159882 8.402479 8.915606 41 H 9.914930 9.036211 6.734842 5.929258 6.484229 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541750 4.672919 4.970161 4.255709 2.982604 22 C 4.477657 5.648431 6.065566 5.463698 4.270986 23 C 6.409064 7.601726 8.196463 7.757482 6.631765 24 C 6.519623 7.605290 7.969091 7.362833 6.276769 25 C 7.820441 8.817032 9.060647 8.394183 7.386405 26 C 8.935007 9.967860 10.305219 9.708631 8.692772 27 C 10.156696 11.126659 11.373070 10.732989 9.773902 28 C 10.394766 11.263633 11.339568 10.606140 9.728407 29 C 9.460374 10.265137 10.226473 9.421728 8.585556 30 C 8.139182 9.001244 9.030704 8.243694 7.338584 31 C 11.752275 12.573109 12.587739 11.835157 11.010175 32 H 4.711198 4.820895 5.014514 4.970341 4.786032 33 H 4.038456 5.139226 6.064690 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893363 2.680818 37 H 7.262557 8.460760 9.133938 8.766010 7.656203 38 H 8.974785 10.075852 10.551236 10.042963 8.984568 39 H 11.033677 12.027615 12.334353 11.736894 10.766964 40 H 9.877123 10.584395 10.405814 9.537268 8.792073 41 H 7.477817 8.271781 8.187988 7.327410 6.460655 42 H 4.063710 5.011431 5.099785 4.184249 2.939017 43 H 4.395956 5.620864 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719320 3.011774 2.500730 1.397178 27 C 7.205017 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253065 2.785265 29 C 6.454875 5.534887 4.956619 3.746843 2.414286 30 C 5.092364 4.154118 3.784285 2.471717 1.397916 31 C 8.775004 7.728046 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825942 9.944631 11.274392 33 H 4.644020 5.315297 6.714491 7.299644 8.749062 34 H 3.870529 4.583441 6.219688 6.559719 7.924872 35 H 6.000105 7.053451 9.130944 8.871188 9.900857 36 H 1.080614 2.084953 4.448921 3.860596 4.914488 37 H 4.827793 3.478534 1.077196 2.227838 2.931298 38 H 6.191055 4.831546 2.704729 2.735679 2.158688 39 H 8.137436 6.859312 5.045370 4.639825 3.394118 40 H 6.934148 6.174694 5.898709 4.612131 3.394926 41 H 4.461765 3.764196 4.055201 2.659209 2.141463 42 H 2.690030 3.883690 6.084168 5.897230 7.090288 43 H 2.824692 3.557198 5.283776 5.475859 6.797075 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422923 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433713 13.669896 13.855807 12.831335 11.510475 33 H 9.619319 10.968809 11.509262 10.800010 9.427963 34 H 8.924516 10.201551 10.579951 9.758802 8.417823 35 H 11.140943 12.162578 12.076051 10.946874 9.806302 36 H 6.237848 7.306338 7.293497 6.203938 4.908268 37 H 2.876027 4.206240 5.250980 5.289532 4.302839 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288247 9.436576 9.547715 8.533196 7.248818 43 H 7.799621 9.052628 9.415958 8.609916 7.284268 31 32 33 34 35 31 C 0.000000 32 H 15.207851 0.000000 33 H 12.928817 4.153570 0.000000 34 H 11.964318 4.994229 3.572082 0.000000 35 H 13.280460 5.614158 7.027092 4.251232 0.000000 36 H 8.608949 6.639788 5.408614 4.507400 5.821525 37 H 6.581287 10.686171 7.341758 6.964649 10.052445 38 H 4.567735 12.459299 9.360153 8.835093 11.415516 39 H 2.664615 14.568432 11.695921 11.010572 13.124767 40 H 2.667203 13.149467 11.415258 10.275601 11.068297 41 H 4.584696 10.739289 8.978296 7.870161 8.950802 42 H 10.869887 4.577123 3.827890 4.524860 6.133987 43 H 10.791526 5.146400 2.780893 4.434264 7.180138 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589919 2.204805 0.000000 39 H 8.304155 4.648186 2.447511 0.000000 40 H 6.526451 6.310849 4.945001 4.290606 0.000000 41 H 4.100048 4.783141 4.286676 4.943769 2.473745 42 H 2.673121 7.055219 8.455070 10.365388 8.872112 43 H 3.378780 6.106332 7.748914 9.869357 9.142152 41 42 43 41 H 0.000000 42 H 6.512703 0.000000 43 H 6.771136 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356215 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709819697 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357697784 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= 0.000049 -0.000028 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 34. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1218 919. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 34. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2480 1691. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000566 -0.000000177 -0.000000371 2 9 -0.000001722 0.000001607 0.000000715 3 9 0.000000248 -0.000000005 0.000000077 4 8 -0.000001152 -0.000000009 -0.000000407 5 1 -0.000001210 0.000000383 -0.000000153 6 7 -0.000002160 -0.000000237 -0.000000966 7 7 -0.000001138 -0.000000327 -0.000000728 8 7 -0.000001165 -0.000000439 -0.000000780 9 7 0.000000599 -0.000000183 0.000000079 10 7 0.000003286 -0.000000408 0.000000940 11 6 -0.000001604 -0.000000184 -0.000000816 12 6 -0.000001775 -0.000000346 -0.000001046 13 6 -0.000000643 -0.000000528 -0.000000720 14 6 -0.000000610 -0.000000056 -0.000000243 15 6 -0.000000692 0.000000495 0.000000057 16 6 -0.000001225 0.000000806 0.000000209 17 6 -0.000001252 0.000001147 0.000000511 18 6 -0.000000730 0.000001227 0.000000756 19 6 -0.000000183 0.000000732 0.000000654 20 6 -0.000000250 0.000000441 0.000000229 21 6 -0.000000044 -0.000000144 -0.000000082 22 6 0.000000095 -0.000000052 -0.000000118 23 6 0.000000026 -0.000000182 -0.000000129 24 6 0.000000552 -0.000000221 0.000000037 25 6 0.000001186 -0.000000272 0.000000257 26 6 0.000001187 -0.000000323 0.000000173 27 6 0.000001748 -0.000000352 0.000000356 28 6 0.000002265 -0.000000328 0.000000596 29 6 0.000002243 -0.000000282 0.000000649 30 6 0.000001707 -0.000000211 0.000000495 31 6 0.000002851 -0.000000406 0.000000730 32 1 -0.000001769 -0.000000115 -0.000000787 33 1 -0.000001965 -0.000000376 -0.000001087 34 1 -0.000001577 0.000000823 0.000000097 35 1 -0.000000780 0.000001546 0.000001019 36 1 0.000000375 -0.000000133 0.000000027 37 1 -0.000000108 -0.000000234 -0.000000226 38 1 0.000000787 -0.000000366 -0.000000014 39 1 0.000001745 -0.000000428 0.000000304 40 1 0.000002677 -0.000000250 0.000000833 41 1 0.000001691 -0.000000171 0.000000510 42 1 -0.000000240 -0.000000650 -0.000000650 43 1 -0.000000707 -0.000000810 -0.000000987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003286 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000097 RMS 0.000000021 Search for a local minimum. Step number 97 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 97 DE= -1.36D-11 DEPred=-6.63D-12 R= 2.06D+00 Trust test= 2.06D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00105 0.00380 0.00543 0.00637 0.01104 Eigenvalues --- 0.01183 0.01365 0.01513 0.01610 0.01840 Eigenvalues --- 0.01855 0.01880 0.01938 0.02073 0.02119 Eigenvalues --- 0.02121 0.02158 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02237 0.02252 0.02255 0.02263 Eigenvalues --- 0.02308 0.02363 0.02472 0.02491 0.02523 Eigenvalues --- 0.02638 0.03565 0.03672 0.04753 0.05367 Eigenvalues --- 0.05567 0.06447 0.06509 0.07054 0.07482 Eigenvalues --- 0.07944 0.08220 0.09274 0.12141 0.12808 Eigenvalues --- 0.15378 0.15656 0.15888 0.15977 0.15986 Eigenvalues --- 0.16002 0.16009 0.16024 0.16047 0.16134 Eigenvalues --- 0.16148 0.16707 0.19814 0.21795 0.22050 Eigenvalues --- 0.22672 0.23020 0.23349 0.23613 0.23715 Eigenvalues --- 0.23967 0.24308 0.24845 0.24939 0.25027 Eigenvalues --- 0.25226 0.25777 0.25836 0.26101 0.27018 Eigenvalues --- 0.28267 0.29532 0.33111 0.33788 0.34857 Eigenvalues --- 0.34896 0.35410 0.35518 0.35806 0.35864 Eigenvalues --- 0.35877 0.35914 0.35953 0.36099 0.36253 Eigenvalues --- 0.36370 0.36474 0.37037 0.38684 0.40820 Eigenvalues --- 0.41220 0.41506 0.42328 0.42354 0.42982 Eigenvalues --- 0.43957 0.45221 0.45244 0.46256 0.46599 Eigenvalues --- 0.46994 0.47267 0.47456 0.48430 0.49975 Eigenvalues --- 0.50315 0.52102 0.52420 0.52642 0.53712 Eigenvalues --- 0.54321 0.54687 0.55625 0.56933 0.57361 Eigenvalues --- 0.61015 0.67356 1.28756 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-9.07989940D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.05258201D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003639 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91886 -0.00000 0.00000 0.00000 0.00000 2.91886 R19 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 -0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 -0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 -0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 -0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 -0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 -0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13431 D5 -2.85222 0.00000 0.00000 0.00000 0.00000 -2.85222 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 0.00000 0.00000 3.02519 D19 -0.11895 0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09301 D46 -3.03093 0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90183 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00001 0.00001 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07771 0.00000 0.00000 0.00006 0.00006 -3.07765 D80 0.06457 0.00000 0.00000 0.00006 0.00006 0.06462 D81 0.07530 0.00000 0.00000 0.00006 0.00006 0.07536 D82 -3.06561 0.00000 0.00000 0.00006 0.00006 -3.06556 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00001 0.00001 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 -0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-8.385410D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233963 5.336064 7.763112 2 9 0 -0.209399 7.358291 1.454099 3 9 0 3.029561 10.099840 4.840815 4 8 0 2.783123 5.893664 5.091162 5 1 0 1.838035 5.707575 5.036009 6 7 0 4.851964 6.240105 1.504169 7 7 0 4.808769 8.241228 2.550053 8 7 0 4.710838 7.232897 3.444445 9 7 0 1.916307 7.709221 8.767770 10 7 0 -0.156709 9.187806 15.911228 11 6 0 4.895029 7.593322 1.406767 12 6 0 4.725914 6.052016 2.801496 13 6 0 4.463368 7.507974 4.834623 14 6 0 2.973941 7.286568 5.178663 15 6 0 2.074391 8.054483 4.161651 16 6 0 1.282075 7.344792 3.260261 17 6 0 0.549358 8.050818 2.323637 18 6 0 0.525411 9.443978 2.303930 19 6 0 1.347052 10.131595 3.171367 20 6 0 2.119890 9.440134 4.055791 21 6 0 2.621982 7.813803 6.505053 22 6 0 2.249852 7.098283 7.625129 23 6 0 1.780199 5.496557 9.376802 24 6 0 1.658573 6.838350 9.749277 25 6 0 1.271825 7.320941 11.080665 26 6 0 1.069435 6.441031 12.146921 27 6 0 0.701854 6.917132 13.391368 28 6 0 0.532261 8.290730 13.584712 29 6 0 0.734563 9.179567 12.524838 30 6 0 1.101585 8.693338 11.284909 31 6 0 0.152074 8.786245 14.868942 32 1 0 4.999130 8.114550 0.469855 33 1 0 4.645928 5.110873 3.316838 34 1 0 1.267077 6.266254 3.226284 35 1 0 -0.180079 9.936468 1.642539 36 1 0 2.637970 8.887358 6.627331 37 1 0 1.614046 4.623523 9.985536 38 1 0 1.201968 5.376805 12.016285 39 1 0 0.547086 6.233944 14.213273 40 1 0 0.602712 10.240431 12.678911 41 1 0 1.259817 9.370012 10.458550 42 1 0 4.745253 8.537387 5.020328 43 1 0 5.057008 6.840050 5.455607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061379 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780625 4.443751 4.555198 0.964812 0.000000 6 N 6.844383 5.183651 5.417741 4.155315 4.673462 7 N 6.499661 5.211785 3.444940 4.008932 4.628675 8 N 5.327643 5.309042 3.604983 2.867283 3.621144 9 N 2.596559 7.624406 4.730261 4.191070 4.235417 10 N 9.324324 14.572525 11.555871 11.686223 11.591437 11 C 7.251180 5.110055 4.642768 4.574249 5.106139 12 C 5.598218 5.280071 4.839558 3.007006 3.667633 13 C 4.273581 5.769324 2.962028 2.344149 3.189728 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515063 3.609878 2.357350 2.456711 2.515620 16 C 5.021628 2.342412 3.625211 2.776890 2.478478 17 C 6.308382 1.345883 4.084861 4.159593 3.808994 18 C 7.042498 2.369018 3.624460 5.046846 4.811231 19 C 6.698347 3.614244 2.370423 4.869083 4.825962 20 C 5.531784 4.065521 1.370758 3.753575 3.869401 21 C 2.805792 5.808300 2.856881 2.389977 2.684933 22 C 1.767684 6.648093 4.167697 2.855954 2.967694 23 C 1.683940 8.378173 6.582271 4.419305 4.346304 24 C 2.555932 8.518781 6.050613 4.884166 4.850335 25 C 3.983919 9.739928 7.053201 6.339976 6.281832 26 C 4.668497 10.808017 8.402866 7.281489 7.189839 27 C 6.043542 11.980125 9.415934 8.618155 8.518566 28 C 6.746619 12.188982 9.271738 9.107837 9.025412 29 C 6.300377 11.259190 8.072058 8.381724 8.327961 30 C 4.995661 10.007290 6.871804 7.002018 6.964617 31 C 8.168894 13.495470 10.515169 10.530642 10.440653 32 H 8.279960 5.354384 5.189014 5.585652 6.052752 33 H 5.063362 5.665235 5.461222 2.689058 3.346022 34 H 4.731060 2.552091 4.517681 2.432074 1.978185 35 H 8.028246 2.585220 4.534032 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142720 7.646037 5.189884 5.071800 38 H 4.376775 10.838728 8.782627 7.122116 7.016997 39 H 6.727282 12.830937 10.437950 9.398328 9.282553 40 H 7.132943 11.617343 8.206406 9.012353 8.971441 41 H 4.948443 9.342684 5.934946 6.573759 6.568998 42 H 4.906926 6.217462 2.327463 3.293061 4.057093 43 H 3.944127 6.634431 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441562 12 C 1.316937 2.205162 1.344653 6.799754 14.336606 13 C 3.584748 2.424092 1.438577 4.690167 12.118503 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179457 2.853111 4.621745 12.013109 16 C 4.128958 3.707501 3.435529 5.555873 12.865215 17 C 4.739475 4.269672 4.386698 6.596370 13.653347 18 C 5.442745 4.455820 4.869030 6.835584 13.626793 19 C 5.496149 3.992869 4.448829 6.124678 12.862974 20 C 4.920893 3.306765 3.458129 5.023968 12.074682 21 C 5.697209 4.539466 3.750746 2.372510 9.903794 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483333 7.956755 6.840788 2.298984 7.750849 24 C 8.862135 7.982520 7.015903 1.337236 6.839944 25 C 10.280802 9.280531 8.375347 2.432201 5.372172 26 C 11.296728 10.455774 9.466782 3.707312 4.818527 27 C 12.609016 11.668509 10.729070 4.845613 3.498969 28 C 12.992475 11.834470 11.018373 5.045460 2.586909 29 C 12.126358 10.815543 10.102169 4.204045 3.501724 30 C 10.758558 9.499754 8.753998 2.822808 4.819816 31 C 14.394059 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861348 16.314734 33 H 2.145550 3.227011 2.126848 6.626832 14.082094 34 H 3.977156 4.111130 3.583501 5.762961 13.094671 35 H 6.245294 5.346590 5.871731 7.753991 14.288335 36 H 6.177095 4.664124 4.143041 2.547604 9.700064 37 H 9.221227 8.864561 7.693167 3.331043 7.686487 38 H 11.161198 10.527274 9.446359 4.062425 5.616076 39 H 13.418395 12.578626 11.588891 5.805576 3.479034 40 H 12.606887 11.148160 10.545014 4.840411 3.483190 41 H 10.143016 8.741484 8.103979 2.459257 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960936 43 H 4.001980 3.235300 2.078205 4.646491 11.916996 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244041 3.200696 1.544597 0.000000 15 C 3.969642 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706989 3.553291 2.558529 1.394249 17 C 4.464842 4.654802 4.681795 3.822807 2.388312 18 C 4.829429 5.421919 5.065573 4.349001 2.789473 19 C 4.705825 5.310036 4.400141 3.843200 2.413313 20 C 4.257869 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522047 3.585307 2.558310 3.597331 23 C 8.810224 7.226370 5.645935 4.717364 5.816127 24 C 8.980095 7.635349 5.698166 4.777195 5.733537 25 C 10.333737 9.060108 7.016693 6.142638 7.003924 26 C 11.459226 10.042816 8.131842 7.273149 8.208392 27 C 12.714976 11.361641 9.365681 8.529208 9.400272 28 C 12.954631 11.784580 9.624467 8.810891 9.551338 29 C 11.976525 10.966122 8.708480 7.909775 8.544229 30 C 10.638513 9.595866 7.369727 6.539951 7.217707 31 C 14.323018 13.191636 10.995853 10.203600 10.903066 32 H 1.077182 3.124939 4.439164 5.192285 4.710315 33 H 3.142129 1.075976 2.843078 3.315959 3.998919 34 H 4.270104 3.491403 3.787466 2.786791 2.173575 35 H 5.594877 6.364033 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906645 2.184959 2.662871 37 H 9.652970 7.958313 6.555196 5.661019 6.775030 38 H 11.450482 9.888703 8.170367 7.317114 8.344241 39 H 13.592613 12.154191 10.243022 9.413916 10.328704 40 H 12.348781 11.493778 9.159904 8.402484 8.915599 41 H 9.914947 9.036227 6.734871 5.929263 6.484218 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672921 4.970163 4.255710 2.982605 22 C 4.477660 5.648436 6.065571 5.463701 4.270988 23 C 6.409070 7.601734 8.196472 7.757488 6.631768 24 C 6.519629 7.605298 7.969099 7.362840 6.276773 25 C 7.820448 8.817042 9.060657 8.394191 7.386410 26 C 8.935029 9.967889 10.305248 9.708651 8.692782 27 C 10.156717 11.126688 11.373099 10.733009 9.773913 28 C 10.394774 11.263644 11.339580 10.606150 9.728414 29 C 9.460368 10.265129 10.226467 9.421726 8.585556 30 C 8.139173 9.001233 9.030694 8.243689 7.338583 31 C 11.752283 12.573120 12.587753 11.835168 11.010181 32 H 4.711198 4.820896 5.014515 4.970343 4.786035 33 H 4.038453 5.139223 6.064688 6.009276 5.066500 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262564 8.460769 9.133947 8.766016 7.656206 38 H 8.974818 10.075896 10.551279 10.042991 8.984581 39 H 11.033706 12.027655 12.334393 11.736921 10.766977 40 H 9.877106 10.584373 10.405794 9.537257 8.792070 41 H 7.477792 8.271749 8.187958 7.327391 6.460647 42 H 4.063708 5.011430 5.099784 4.184248 2.939016 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547542 1.468014 0.000000 26 C 6.010456 4.719319 3.011774 2.500729 1.397178 27 C 7.205015 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203005 4.253064 2.785264 29 C 6.454879 5.534888 4.956616 3.746843 2.414286 30 C 5.092368 4.154119 3.784283 2.471717 1.397916 31 C 8.775005 7.728047 6.605788 5.681092 4.213312 32 H 6.493450 7.732353 9.825941 9.944631 11.274392 33 H 4.644018 5.315294 6.714485 7.299639 8.749056 34 H 3.870530 4.583443 6.219694 6.559725 7.924878 35 H 6.000108 7.053456 9.130954 8.871199 9.900870 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931295 38 H 6.191049 4.831542 2.704730 2.735677 2.158687 39 H 8.137432 6.859310 5.045370 4.639825 3.394118 40 H 6.934154 6.174696 5.898707 4.612131 3.394926 41 H 4.461773 3.764199 4.055198 2.659209 2.141463 42 H 2.690030 3.883689 6.084165 5.897227 7.090285 43 H 2.824691 3.557195 5.283769 5.475852 6.797069 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447206 3.708840 32 H 12.433706 13.669890 13.855809 12.831344 11.510485 33 H 9.619303 10.968794 11.509257 10.800014 9.427968 34 H 8.924538 10.201571 10.579957 9.758794 8.417812 35 H 11.140978 12.162614 12.076066 10.946866 9.806290 36 H 6.237844 7.306336 7.293499 6.203945 4.908275 37 H 2.876026 4.206237 5.250975 5.289526 4.302834 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288226 9.436558 9.547713 8.533212 7.248836 43 H 7.799592 9.052602 9.415952 8.609930 7.284285 31 32 33 34 35 31 C 0.000000 32 H 15.207854 0.000000 33 H 12.928812 4.153570 0.000000 34 H 11.964324 4.994228 3.572078 0.000000 35 H 13.280476 5.614158 7.027090 4.251232 0.000000 36 H 8.608952 6.639791 5.408614 4.507400 5.821527 37 H 6.581282 10.686171 7.341753 6.964656 10.052455 38 H 4.567735 12.459284 9.360126 8.835128 11.415568 39 H 2.664615 14.568422 11.695900 11.010602 13.124816 40 H 2.667203 13.149483 11.415269 10.275583 11.068272 41 H 4.584696 10.739305 8.978311 7.870135 8.950766 42 H 10.869886 4.577122 3.827890 4.524859 6.133985 43 H 10.791520 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589910 2.204810 0.000000 39 H 8.304151 4.648185 2.447511 0.000000 40 H 6.526461 6.310842 4.945002 4.290606 0.000000 41 H 4.100061 4.783135 4.286676 4.943769 2.473746 42 H 2.673122 7.055217 8.455033 10.365361 8.872142 43 H 3.378780 6.106327 7.748866 9.869319 9.142180 41 42 43 41 H 0.000000 42 H 6.512741 0.000000 43 H 6.771174 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356218 0.0584773 0.0557155 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708055950 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7355934044 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= -0.000054 0.000030 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3336 2676. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 3368 2672. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000509 -0.000000120 -0.000000312 2 9 -0.000001752 0.000001562 0.000000673 3 9 0.000000274 -0.000000019 0.000000102 4 8 -0.000001144 0.000000090 -0.000000439 5 1 -0.000001251 0.000000355 -0.000000154 6 7 -0.000002097 -0.000000187 -0.000001012 7 7 -0.000001081 -0.000000327 -0.000000694 8 7 -0.000001169 -0.000000387 -0.000000842 9 7 0.000000602 -0.000000157 0.000000119 10 7 0.000003290 -0.000000423 0.000000906 11 6 -0.000001693 -0.000000250 -0.000000818 12 6 -0.000001795 -0.000000339 -0.000000979 13 6 -0.000000649 -0.000000513 -0.000000724 14 6 -0.000000657 -0.000000067 -0.000000335 15 6 -0.000000665 0.000000348 0.000000093 16 6 -0.000001154 0.000000799 0.000000274 17 6 -0.000001200 0.000001245 0.000000587 18 6 -0.000000764 0.000001189 0.000000743 19 6 -0.000000293 0.000000860 0.000000535 20 6 -0.000000202 0.000000343 0.000000294 21 6 -0.000000044 -0.000000060 -0.000000094 22 6 0.000000009 -0.000000191 -0.000000084 23 6 0.000000005 -0.000000223 -0.000000183 24 6 0.000000650 -0.000000198 0.000000027 25 6 0.000001152 -0.000000254 0.000000217 26 6 0.000001180 -0.000000339 0.000000192 27 6 0.000001711 -0.000000398 0.000000338 28 6 0.000002264 -0.000000338 0.000000607 29 6 0.000002285 -0.000000261 0.000000648 30 6 0.000001719 -0.000000219 0.000000461 31 6 0.000002841 -0.000000366 0.000000798 32 1 -0.000001770 -0.000000116 -0.000000783 33 1 -0.000001954 -0.000000386 -0.000001101 34 1 -0.000001580 0.000000819 0.000000085 35 1 -0.000000755 0.000001543 0.000001045 36 1 0.000000365 -0.000000131 0.000000033 37 1 -0.000000112 -0.000000217 -0.000000252 38 1 0.000000755 -0.000000354 -0.000000007 39 1 0.000001732 -0.000000432 0.000000303 40 1 0.000002689 -0.000000232 0.000000839 41 1 0.000001717 -0.000000168 0.000000525 42 1 -0.000000244 -0.000000654 -0.000000657 43 1 -0.000000705 -0.000000827 -0.000000973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003290 RMS 0.000000947 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 0.000000020 Search for a local minimum. Step number 98 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 98 DE= -3.64D-12 DEPred=-8.39D-12 R= 4.34D-01 Trust test= 4.34D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00103 0.00370 0.00543 0.00637 0.01108 Eigenvalues --- 0.01186 0.01370 0.01511 0.01610 0.01839 Eigenvalues --- 0.01847 0.01879 0.01951 0.02072 0.02119 Eigenvalues --- 0.02121 0.02155 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02236 0.02252 0.02255 0.02264 Eigenvalues --- 0.02308 0.02364 0.02472 0.02491 0.02523 Eigenvalues --- 0.02638 0.03566 0.03674 0.04748 0.05366 Eigenvalues --- 0.05568 0.06450 0.06510 0.07057 0.07485 Eigenvalues --- 0.07942 0.08219 0.09276 0.12135 0.12808 Eigenvalues --- 0.15364 0.15661 0.15891 0.15978 0.15986 Eigenvalues --- 0.16002 0.16009 0.16025 0.16048 0.16134 Eigenvalues --- 0.16147 0.16709 0.19823 0.21816 0.22050 Eigenvalues --- 0.22678 0.23021 0.23358 0.23613 0.23712 Eigenvalues --- 0.23967 0.24304 0.24843 0.24939 0.25029 Eigenvalues --- 0.25227 0.25773 0.25834 0.26101 0.27014 Eigenvalues --- 0.28265 0.29551 0.33110 0.33778 0.34861 Eigenvalues --- 0.34895 0.35413 0.35518 0.35806 0.35865 Eigenvalues --- 0.35877 0.35916 0.35954 0.36099 0.36253 Eigenvalues --- 0.36371 0.36473 0.37043 0.38696 0.40816 Eigenvalues --- 0.41228 0.41552 0.42328 0.42349 0.42983 Eigenvalues --- 0.43963 0.45223 0.45253 0.46257 0.46605 Eigenvalues --- 0.46997 0.47267 0.47455 0.48428 0.49967 Eigenvalues --- 0.50312 0.52101 0.52410 0.52643 0.53717 Eigenvalues --- 0.54319 0.54688 0.55635 0.56940 0.57364 Eigenvalues --- 0.61029 0.67384 1.28758 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-9.04235725D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02504843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004040 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 -0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 -0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 -0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 -0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 -0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 -0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 -0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 -0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 -0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 -0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 -0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 -0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00001 0.00001 3.13432 D5 -2.85222 -0.00000 0.00000 0.00000 0.00000 -2.85222 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02519 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09301 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90183 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 0.00000 0.00000 0.00000 0.00000 3.13529 D77 -3.12907 0.00000 0.00000 -0.00001 -0.00001 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07765 -0.00000 0.00000 -0.00006 -0.00006 -3.07771 D80 0.06462 -0.00000 0.00000 -0.00006 -0.00006 0.06456 D81 0.07536 -0.00000 0.00000 -0.00007 -0.00007 0.07529 D82 -3.06556 -0.00000 0.00000 -0.00006 -0.00006 -3.06562 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00001 -0.00001 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 -0.00000 0.00000 0.00001 0.00001 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 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=-9.604223D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233986 5.336063 7.763116 2 9 0 -0.209407 7.358260 1.454113 3 9 0 3.029545 10.099841 4.840811 4 8 0 2.783142 5.893664 5.091165 5 1 0 1.838056 5.707566 5.036014 6 7 0 4.851969 6.240121 1.504165 7 7 0 4.808758 8.241244 2.550047 8 7 0 4.710841 7.232913 3.444440 9 7 0 1.916313 7.709220 8.767770 10 7 0 -0.156720 9.187812 15.911221 11 6 0 4.895020 7.593338 1.406761 12 6 0 4.725927 6.052031 2.801492 13 6 0 4.463373 7.507988 4.834619 14 6 0 2.973948 7.286569 5.178664 15 6 0 2.074388 8.054475 4.161654 16 6 0 1.282074 7.344776 3.260268 17 6 0 0.549347 8.050795 2.323647 18 6 0 0.525388 9.443954 2.303938 19 6 0 1.347026 10.131580 3.171371 20 6 0 2.119875 9.440126 4.055792 21 6 0 2.621988 7.813804 6.505054 22 6 0 2.249863 7.098282 7.625131 23 6 0 1.780216 5.496556 9.376805 24 6 0 1.658581 6.838348 9.749277 25 6 0 1.271827 7.320941 11.080664 26 6 0 1.069366 6.441027 12.146903 27 6 0 0.701781 6.917129 13.391349 28 6 0 0.532257 8.290734 13.584708 29 6 0 0.734630 9.179575 12.524851 30 6 0 1.101655 8.693343 11.284924 31 6 0 0.152066 8.786250 14.868936 32 1 0 4.999112 8.114567 0.469849 33 1 0 4.645952 5.110888 3.316835 34 1 0 1.267086 6.266238 3.226293 35 1 0 -0.180110 9.936437 1.642551 36 1 0 2.637969 8.887359 6.627330 37 1 0 1.614072 4.623521 9.985539 38 1 0 1.201840 5.376794 12.016255 39 1 0 0.546956 6.233937 14.213239 40 1 0 0.602833 10.240444 12.678936 41 1 0 1.259941 9.370022 10.458578 42 1 0 4.745250 8.537404 5.020323 43 1 0 5.057020 6.840069 5.455602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061372 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784209 4.932397 4.220820 0.000000 5 H 2.780623 4.443750 4.555198 0.964812 0.000000 6 N 6.844387 5.183654 5.417737 4.155315 4.673462 7 N 6.499663 5.211786 3.444935 4.008931 4.628674 8 N 5.327646 5.309045 3.604980 2.867283 3.621144 9 N 2.596559 7.624398 4.730261 4.191070 4.235416 10 N 9.324326 14.572509 11.555867 11.686224 11.591435 11 C 7.251182 5.110057 4.642763 4.574249 5.106138 12 C 5.598223 5.280075 4.839555 3.007007 3.667634 13 C 4.273584 5.769326 2.962027 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408633 1.950346 15 C 4.515060 3.609878 2.357350 2.456711 2.515619 16 C 5.021624 2.342412 3.625211 2.776889 2.478476 17 C 6.308376 1.345883 4.084860 4.159592 3.808993 18 C 7.042492 2.369018 3.624460 5.046845 4.811230 19 C 6.698343 3.614244 2.370423 4.869083 4.825961 20 C 5.531782 4.065520 1.370758 3.753574 3.869401 21 C 2.805791 5.808298 2.856881 2.389977 2.684933 22 C 1.767684 6.648087 4.167697 2.855955 2.967693 23 C 1.683940 8.378161 6.582271 4.419306 4.346301 24 C 2.555932 8.518770 6.050613 4.884167 4.850333 25 C 3.983919 9.739915 7.053200 6.339976 6.281830 26 C 4.668498 10.807976 8.402869 7.281489 7.189826 27 C 6.043543 11.980086 9.415935 8.618155 8.518555 28 C 6.746621 12.188967 9.271735 9.107838 9.025411 29 C 6.300378 11.259203 8.072051 8.381725 8.327969 30 C 4.995661 10.007307 6.871797 7.002019 6.964627 31 C 8.168895 13.495455 10.515166 10.530643 10.440652 32 H 8.279961 5.354386 5.189009 5.585651 6.052751 33 H 5.063369 5.665239 5.461220 2.689060 3.346025 34 H 4.731056 2.552091 4.517681 2.432074 1.978184 35 H 8.028238 2.585220 4.534032 6.084227 5.785493 36 H 3.750322 6.099826 2.194333 3.367951 3.644617 37 H 2.414782 9.142708 7.646037 5.189883 5.071797 38 H 4.376776 10.838665 8.782635 7.122117 7.016975 39 H 6.727283 12.830881 10.437954 9.398328 9.282536 40 H 7.132944 11.617374 8.206395 9.012354 8.971456 41 H 4.948444 9.342728 5.934934 6.573761 6.569018 42 H 4.906928 6.217464 2.327462 3.293060 4.057093 43 H 3.944132 6.634432 3.887767 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970966 6.878181 6.031095 0.000000 10 N 15.535093 14.285409 13.525362 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799756 14.336609 13 C 3.584748 2.424092 1.438577 4.690169 12.118506 14 C 4.257225 3.344780 2.455037 3.765490 11.340352 15 C 4.250775 3.179455 2.853111 4.621742 12.013102 16 C 4.128960 3.707501 3.435531 5.555867 12.865206 17 C 4.739477 4.269673 4.386700 6.596363 13.653333 18 C 5.442747 4.455821 4.869031 6.835576 13.626776 19 C 5.496149 3.992868 4.448830 6.124672 12.862960 20 C 4.920892 3.306762 3.458128 5.023964 12.074674 21 C 5.697209 4.539465 3.750746 2.372510 9.903792 22 C 6.706238 5.797480 4.853114 1.337956 8.877898 23 C 8.483337 7.956758 6.840793 2.298984 7.750851 24 C 8.862138 7.982521 7.015907 1.337236 6.839945 25 C 10.280804 9.280531 8.375350 2.432201 5.372172 26 C 11.296740 10.455787 9.466800 3.707314 4.818527 27 C 12.609026 11.668520 10.729085 4.845614 3.498969 28 C 12.992477 11.834469 11.018375 5.045459 2.586909 29 C 12.126352 10.815530 10.102159 4.204042 3.501724 30 C 10.758551 9.499741 8.753986 2.822806 4.819816 31 C 14.394061 13.180927 12.398161 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314731 33 H 2.145550 3.227011 2.126848 6.626836 14.082099 34 H 3.977159 4.111131 3.583504 5.762956 13.094664 35 H 6.245296 5.346591 5.871733 7.753982 14.288314 36 H 6.177094 4.664121 4.143040 2.547604 9.700061 37 H 9.221230 8.864563 7.693171 3.331043 7.686493 38 H 11.161219 10.527299 9.446390 4.062429 5.616075 39 H 13.418411 12.578644 11.588914 5.805577 3.479034 40 H 12.606874 11.148139 10.544994 4.840407 3.483190 41 H 10.143001 8.741459 8.103954 2.459251 5.636616 42 H 4.201460 2.488776 2.046042 4.767823 11.960936 43 H 4.001979 3.235301 2.078205 4.646496 11.917003 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969640 3.590331 2.541413 1.559871 0.000000 16 C 4.068249 3.706991 3.553292 2.558529 1.394249 17 C 4.464842 4.654805 4.681797 3.822807 2.388312 18 C 4.829430 5.421921 5.065574 4.349001 2.789473 19 C 4.705823 5.310037 4.400142 3.843200 2.413313 20 C 4.257866 4.454656 3.135557 2.574508 1.390433 21 C 5.586400 4.609422 2.504910 1.470089 2.418535 22 C 6.775696 5.522049 3.585309 2.558310 3.597328 23 C 8.810226 7.226375 5.645940 4.717364 5.816123 24 C 8.980096 7.635354 5.698170 4.777196 5.733533 25 C 10.333737 9.060112 7.016697 6.142638 7.003919 26 C 11.459237 10.042832 8.131863 7.273152 8.208380 27 C 12.714985 11.361655 9.365699 8.529210 9.400259 28 C 12.954631 11.784584 9.624470 8.810890 9.551332 29 C 11.976515 10.966115 8.708467 7.909771 8.544230 30 C 10.638503 9.595858 7.369712 6.539948 7.217710 31 C 14.323017 13.191640 10.995856 10.203599 10.903060 32 H 1.077182 3.124939 4.439164 5.192284 4.710313 33 H 3.142129 1.075976 2.843078 3.315960 3.998921 34 H 4.270105 3.491407 3.787467 2.786792 2.173575 35 H 5.594878 6.364036 6.135845 5.428994 3.869163 36 H 5.832933 5.199585 2.906644 2.184959 2.662870 37 H 9.652972 7.958317 6.555200 5.661019 6.775026 38 H 11.450502 9.888730 8.170403 7.317121 8.344224 39 H 13.592627 12.154212 10.243049 9.413919 10.328687 40 H 12.348764 11.493764 9.159880 8.402479 8.915606 41 H 9.914928 9.036209 6.734839 5.929257 6.484230 42 H 3.737849 3.331765 1.083346 2.174205 2.846759 43 H 4.121501 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541750 4.672919 4.970160 4.255709 2.982604 22 C 4.477656 5.648431 6.065565 5.463697 4.270985 23 C 6.409063 7.601724 8.196462 7.757481 6.631764 24 C 6.519622 7.605289 7.969089 7.362832 6.276768 25 C 7.820440 8.817030 9.060645 8.394181 7.386404 26 C 8.935004 9.967856 10.305215 9.708629 8.692771 27 C 10.156693 11.126655 11.373066 10.732986 9.773900 28 C 10.394765 11.263631 11.339565 10.606138 9.728406 29 C 9.460375 10.265138 10.226473 9.421727 8.585555 30 C 8.139183 9.001245 9.030704 8.243694 7.338584 31 C 11.752274 12.573107 12.587737 11.835155 11.010174 32 H 4.711198 4.820896 5.014515 4.970341 4.786032 33 H 4.038456 5.139227 6.064691 6.009278 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844018 3.893363 2.680818 37 H 7.262556 8.460759 9.133937 8.766009 7.656202 38 H 8.974781 10.075846 10.551231 10.042960 8.984566 39 H 11.033673 12.027609 12.334348 11.736890 10.766962 40 H 9.877124 10.584396 10.405815 9.537268 8.792073 41 H 7.477819 8.271784 8.187991 7.327411 6.460656 42 H 4.063710 5.011432 5.099786 4.184250 2.939017 43 H 4.395956 5.620864 6.103187 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719321 3.011774 2.500730 1.397178 27 C 7.205018 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253065 2.785265 29 C 6.454875 5.534887 4.956619 3.746843 2.414286 30 C 5.092364 4.154117 3.784286 2.471717 1.397916 31 C 8.775004 7.728046 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825942 9.944631 11.274392 33 H 4.644020 5.315298 6.714493 7.299645 8.749063 34 H 3.870529 4.583440 6.219687 6.559719 7.924871 35 H 6.000105 7.053450 9.130942 8.871186 9.900855 36 H 1.080614 2.084953 4.448921 3.860596 4.914488 37 H 4.827792 3.478534 1.077196 2.227838 2.931298 38 H 6.191056 4.831547 2.704729 2.735679 2.158688 39 H 8.137436 6.859312 5.045371 4.639825 3.394118 40 H 6.934147 6.174693 5.898710 4.612131 3.394926 41 H 4.461764 3.764196 4.055201 2.659209 2.141463 42 H 2.690030 3.883691 6.084169 5.897231 7.090288 43 H 2.824692 3.557198 5.283777 5.475860 6.797077 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422923 1.397959 0.000000 30 C 2.411842 2.784216 2.403189 1.381502 0.000000 31 C 3.708230 2.445212 1.428048 2.447207 3.708840 32 H 12.433714 13.669897 13.855807 12.831334 11.510474 33 H 9.619321 10.968811 11.509263 10.800010 9.427962 34 H 8.924513 10.201548 10.579949 9.758803 8.417823 35 H 11.140938 12.162574 12.076048 10.946874 9.806302 36 H 6.237848 7.306338 7.293497 6.203938 4.908267 37 H 2.876027 4.206240 5.250981 5.289532 4.302840 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288249 9.436578 9.547715 8.533194 7.248816 43 H 7.799624 9.052631 9.415959 8.609914 7.284267 31 32 33 34 35 31 C 0.000000 32 H 15.207851 0.000000 33 H 12.928818 4.153570 0.000000 34 H 11.964317 4.994229 3.572082 0.000000 35 H 13.280457 5.614159 7.027093 4.251232 0.000000 36 H 8.608949 6.639788 5.408614 4.507400 5.821525 37 H 6.581287 10.686172 7.341759 6.964648 10.052443 38 H 4.567735 12.459301 9.360156 8.835089 11.415509 39 H 2.664615 14.568433 11.695924 11.010569 13.124760 40 H 2.667203 13.149465 11.415257 10.275603 11.068298 41 H 4.584696 10.739287 8.978295 7.870164 8.950805 42 H 10.869887 4.577123 3.827890 4.524861 6.133988 43 H 10.791527 5.146400 2.780893 4.434264 7.180138 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589920 2.204805 0.000000 39 H 8.304156 4.648186 2.447510 0.000000 40 H 6.526450 6.310849 4.945001 4.290606 0.000000 41 H 4.100047 4.783142 4.286676 4.943769 2.473745 42 H 2.673121 7.055220 8.455074 10.365392 8.872109 43 H 3.378780 6.106333 7.748920 9.869361 9.142149 41 42 43 41 H 0.000000 42 H 6.512699 0.000000 43 H 6.771133 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356214 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7710018368 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357896458 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= 0.000059 -0.000034 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1461. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2978 2893. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2027. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2488 1706. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 A.U. after 6 cycles NFock= 6 Conv=0.13D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000580 -0.000000186 -0.000000356 2 9 -0.000001720 0.000001608 0.000000720 3 9 0.000000287 0.000000035 0.000000114 4 8 -0.000001148 -0.000000005 -0.000000403 5 1 -0.000001215 0.000000379 -0.000000153 6 7 -0.000002172 -0.000000235 -0.000000959 7 7 -0.000001153 -0.000000327 -0.000000730 8 7 -0.000001159 -0.000000431 -0.000000767 9 7 0.000000593 -0.000000199 0.000000088 10 7 0.000003290 -0.000000415 0.000000918 11 6 -0.000001586 -0.000000194 -0.000000810 12 6 -0.000001772 -0.000000349 -0.000001070 13 6 -0.000000646 -0.000000530 -0.000000728 14 6 -0.000000604 -0.000000041 -0.000000257 15 6 -0.000000688 0.000000449 0.000000063 16 6 -0.000001223 0.000000808 0.000000214 17 6 -0.000001253 0.000001164 0.000000505 18 6 -0.000000739 0.000001205 0.000000750 19 6 -0.000000209 0.000000785 0.000000623 20 6 -0.000000275 0.000000392 0.000000212 21 6 -0.000000045 -0.000000161 -0.000000074 22 6 0.000000100 -0.000000041 -0.000000101 23 6 0.000000035 -0.000000172 -0.000000130 24 6 0.000000549 -0.000000225 0.000000008 25 6 0.000001187 -0.000000279 0.000000265 26 6 0.000001188 -0.000000320 0.000000148 27 6 0.000001754 -0.000000410 0.000000343 28 6 0.000002269 -0.000000339 0.000000580 29 6 0.000002256 -0.000000247 0.000000601 30 6 0.000001718 -0.000000225 0.000000478 31 6 0.000002825 -0.000000368 0.000000830 32 1 -0.000001770 -0.000000115 -0.000000784 33 1 -0.000001965 -0.000000380 -0.000001085 34 1 -0.000001575 0.000000829 0.000000099 35 1 -0.000000771 0.000001543 0.000001025 36 1 0.000000375 -0.000000127 0.000000026 37 1 -0.000000105 -0.000000219 -0.000000234 38 1 0.000000784 -0.000000359 -0.000000012 39 1 0.000001739 -0.000000429 0.000000315 40 1 0.000002676 -0.000000238 0.000000842 41 1 0.000001691 -0.000000173 0.000000516 42 1 -0.000000239 -0.000000650 -0.000000648 43 1 -0.000000704 -0.000000811 -0.000000986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003290 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000020 Search for a local minimum. Step number 99 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 99 DE= 1.82D-12 DEPred=-9.60D-12 R=-1.89D-01 Trust test=-1.89D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00104 0.00377 0.00542 0.00638 0.01104 Eigenvalues --- 0.01184 0.01367 0.01512 0.01610 0.01839 Eigenvalues --- 0.01853 0.01879 0.01943 0.02073 0.02119 Eigenvalues --- 0.02121 0.02157 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02236 0.02252 0.02255 0.02264 Eigenvalues --- 0.02309 0.02363 0.02472 0.02491 0.02523 Eigenvalues --- 0.02638 0.03566 0.03675 0.04753 0.05368 Eigenvalues --- 0.05567 0.06449 0.06511 0.07059 0.07483 Eigenvalues --- 0.07942 0.08221 0.09274 0.12139 0.12808 Eigenvalues --- 0.15370 0.15657 0.15888 0.15977 0.15986 Eigenvalues --- 0.16002 0.16009 0.16025 0.16047 0.16134 Eigenvalues --- 0.16147 0.16705 0.19813 0.21798 0.22050 Eigenvalues --- 0.22670 0.23020 0.23350 0.23611 0.23711 Eigenvalues --- 0.23968 0.24308 0.24846 0.24939 0.25028 Eigenvalues --- 0.25225 0.25777 0.25836 0.26105 0.27023 Eigenvalues --- 0.28272 0.29543 0.33109 0.33792 0.34856 Eigenvalues --- 0.34895 0.35413 0.35518 0.35805 0.35865 Eigenvalues --- 0.35877 0.35915 0.35953 0.36099 0.36253 Eigenvalues --- 0.36371 0.36474 0.37041 0.38684 0.40817 Eigenvalues --- 0.41222 0.41511 0.42327 0.42356 0.42983 Eigenvalues --- 0.43959 0.45225 0.45252 0.46257 0.46604 Eigenvalues --- 0.46995 0.47267 0.47458 0.48434 0.49967 Eigenvalues --- 0.50314 0.52104 0.52412 0.52644 0.53719 Eigenvalues --- 0.54316 0.54690 0.55633 0.56941 0.57378 Eigenvalues --- 0.61026 0.67378 1.28756 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-6.37841806D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04468680D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002814 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 -0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 -0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 -0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91886 -0.00000 0.00000 0.00000 0.00000 2.91886 R19 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 -0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 -0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 -0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 -0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 -0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 -0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 -0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 -0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 -0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 -0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 -0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 -0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 -0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 -0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13432 D5 -2.85222 0.00000 0.00000 -0.00000 -0.00000 -2.85222 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90183 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13529 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00000 0.00000 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07771 0.00000 0.00000 0.00004 0.00004 -3.07767 D80 0.06456 0.00000 0.00000 0.00004 0.00004 0.06460 D81 0.07529 0.00000 0.00000 0.00005 0.00005 0.07534 D82 -3.06562 0.00000 0.00000 0.00004 0.00004 -3.06558 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 -0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 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=-4.955161D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233969 5.336064 7.763113 2 9 0 -0.209400 7.358281 1.454101 3 9 0 3.029554 10.099841 4.840814 4 8 0 2.783128 5.893664 5.091163 5 1 0 1.838041 5.707573 5.036010 6 7 0 4.851966 6.240109 1.504169 7 7 0 4.808766 8.241233 2.550052 8 7 0 4.710839 7.232902 3.444444 9 7 0 1.916308 7.709221 8.767770 10 7 0 -0.156711 9.187807 15.911227 11 6 0 4.895027 7.593326 1.406766 12 6 0 4.725918 6.052020 2.801496 13 6 0 4.463369 7.507979 4.834622 14 6 0 2.973942 7.286569 5.178664 15 6 0 2.074389 8.054481 4.161651 16 6 0 1.282075 7.344787 3.260262 17 6 0 0.549356 8.050811 2.323638 18 6 0 0.525405 9.443970 2.303930 19 6 0 1.347044 10.131591 3.171367 20 6 0 2.119884 9.440132 4.055791 21 6 0 2.621983 7.813804 6.505053 22 6 0 2.249855 7.098283 7.625130 23 6 0 1.780204 5.496557 9.376803 24 6 0 1.658575 6.838349 9.749277 25 6 0 1.271826 7.320941 11.080665 26 6 0 1.069414 6.441030 12.146916 27 6 0 0.701832 6.917130 13.391363 28 6 0 0.532260 8.290731 13.584712 29 6 0 0.734584 9.179569 12.524843 30 6 0 1.101607 8.693339 11.284914 31 6 0 0.152073 8.786246 14.868941 32 1 0 4.999125 8.114555 0.469853 33 1 0 4.645935 5.110877 3.316839 34 1 0 1.267081 6.266249 3.226286 35 1 0 -0.180087 9.936458 1.642540 36 1 0 2.637968 8.887359 6.627331 37 1 0 1.614054 4.623522 9.985537 38 1 0 1.201929 5.376801 12.016276 39 1 0 0.547047 6.233942 14.213263 40 1 0 0.602750 10.240435 12.678920 41 1 0 1.259855 9.370015 10.458559 42 1 0 4.745251 8.537393 5.020326 43 1 0 5.057011 6.840057 5.455607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061378 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780624 4.443751 4.555198 0.964812 0.000000 6 N 6.844384 5.183651 5.417741 4.155315 4.673462 7 N 6.499661 5.211784 3.444940 4.008931 4.628675 8 N 5.327643 5.309042 3.604984 2.867283 3.621144 9 N 2.596559 7.624405 4.730261 4.191070 4.235417 10 N 9.324325 14.572523 11.555870 11.686223 11.591436 11 C 7.251180 5.110055 4.642768 4.574249 5.106138 12 C 5.598219 5.280071 4.839558 3.007006 3.667633 13 C 4.273581 5.769324 2.962029 2.344149 3.189728 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515062 3.609878 2.357350 2.456711 2.515620 16 C 5.021628 2.342412 3.625211 2.776889 2.478478 17 C 6.308380 1.345883 4.084861 4.159593 3.808994 18 C 7.042497 2.369018 3.624460 5.046846 4.811231 19 C 6.698347 3.614244 2.370423 4.869083 4.825962 20 C 5.531784 4.065520 1.370758 3.753575 3.869401 21 C 2.805792 5.808300 2.856881 2.389977 2.684933 22 C 1.767684 6.648092 4.167697 2.855954 2.967693 23 C 1.683940 8.378171 6.582271 4.419305 4.346303 24 C 2.555932 8.518779 6.050613 4.884166 4.850335 25 C 3.983919 9.739926 7.053200 6.339976 6.281832 26 C 4.668497 10.808007 8.402867 7.281489 7.189835 27 C 6.043542 11.980116 9.415934 8.618155 8.518563 28 C 6.746620 12.188980 9.271737 9.107838 9.025412 29 C 6.300377 11.259197 8.072055 8.381724 8.327964 30 C 4.995661 10.007298 6.871802 7.002018 6.964621 31 C 8.168894 13.495469 10.515168 10.530642 10.440653 32 H 8.279960 5.354384 5.189014 5.585651 6.052752 33 H 5.063363 5.665236 5.461222 2.689058 3.346023 34 H 4.731059 2.552091 4.517681 2.432074 1.978185 35 H 8.028244 2.585220 4.534033 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142718 7.646037 5.189883 5.071799 38 H 4.376775 10.838711 8.782629 7.122116 7.016991 39 H 6.727282 12.830922 10.437951 9.398327 9.282548 40 H 7.132943 11.617356 8.206402 9.012353 8.971446 41 H 4.948443 9.342700 5.934942 6.573760 6.569004 42 H 4.906926 6.217462 2.327463 3.293060 4.057093 43 H 3.944128 6.634431 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799754 14.336606 13 C 3.584748 2.424092 1.438577 4.690168 12.118504 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621745 12.013108 16 C 4.128958 3.707500 3.435529 5.555872 12.865214 17 C 4.739475 4.269672 4.386698 6.596369 13.653346 18 C 5.442745 4.455820 4.869030 6.835583 13.626790 19 C 5.496149 3.992869 4.448830 6.124677 12.862971 20 C 4.920893 3.306765 3.458129 5.023967 12.074681 21 C 5.697209 4.539466 3.750746 2.372510 9.903793 22 C 6.706237 5.797480 4.853112 1.337956 8.877898 23 C 8.483334 7.956756 6.840789 2.298984 7.750849 24 C 8.862135 7.982520 7.015904 1.337236 6.839944 25 C 10.280802 9.280531 8.375347 2.432201 5.372172 26 C 11.296731 10.455778 9.466787 3.707312 4.818527 27 C 12.609018 11.668512 10.729074 4.845613 3.498969 28 C 12.992476 11.834470 11.018373 5.045460 2.586909 29 C 12.126356 10.815539 10.102166 4.204044 3.501724 30 C 10.758556 9.499750 8.753994 2.822808 4.819816 31 C 14.394059 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861348 16.314733 33 H 2.145550 3.227011 2.126848 6.626833 14.082094 34 H 3.977156 4.111129 3.583501 5.762960 13.094671 35 H 6.245294 5.346589 5.871731 7.753990 14.288332 36 H 6.177095 4.664123 4.143041 2.547604 9.700063 37 H 9.221227 8.864561 7.693168 3.331043 7.686489 38 H 11.161204 10.527281 9.446368 4.062426 5.616076 39 H 13.418399 12.578631 11.588898 5.805576 3.479034 40 H 12.606883 11.148154 10.545008 4.840410 3.483190 41 H 10.143011 8.741476 8.103972 2.459255 5.636616 42 H 4.201460 2.488775 2.046042 4.767822 11.960936 43 H 4.001980 3.235300 2.078205 4.646492 11.916997 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244041 3.200696 1.544597 0.000000 15 C 3.969642 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706989 3.553290 2.558529 1.394249 17 C 4.464841 4.654802 4.681795 3.822807 2.388312 18 C 4.829429 5.421919 5.065573 4.349001 2.789473 19 C 4.705825 5.310037 4.400141 3.843200 2.413313 20 C 4.257868 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522047 3.585307 2.558310 3.597330 23 C 8.810224 7.226371 5.645936 4.717364 5.816126 24 C 8.980095 7.635350 5.698167 4.777196 5.733536 25 C 10.333737 9.060108 7.016693 6.142638 7.003923 26 C 11.459229 10.042820 8.131848 7.273150 8.208389 27 C 12.714979 11.361644 9.365686 8.529208 9.400268 28 C 12.954631 11.784580 9.624468 8.810891 9.551337 29 C 11.976522 10.966120 8.708475 7.909774 8.544230 30 C 10.638510 9.595863 7.369722 6.539950 7.217709 31 C 14.323018 13.191637 10.995854 10.203600 10.903065 32 H 1.077182 3.124939 4.439164 5.192285 4.710314 33 H 3.142129 1.075976 2.843078 3.315959 3.998920 34 H 4.270103 3.491403 3.787466 2.786791 2.173575 35 H 5.594876 6.364034 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906645 2.184959 2.662871 37 H 9.652970 7.958313 6.555197 5.661019 6.775030 38 H 11.450488 9.888711 8.170377 7.317116 8.344236 39 H 13.592617 12.154196 10.243029 9.413917 10.328699 40 H 12.348776 11.493773 9.159896 8.402483 8.915603 41 H 9.914941 9.036222 6.734861 5.929261 6.484223 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672921 4.970163 4.255710 2.982605 22 C 4.477659 5.648435 6.065570 5.463701 4.270987 23 C 6.409069 7.601732 8.196470 7.757487 6.631767 24 C 6.519628 7.605297 7.969098 7.362839 6.276772 25 C 7.820447 8.817040 9.060655 8.394189 7.386409 26 C 8.935023 9.967881 10.305240 9.708646 8.692779 27 C 10.156711 11.126680 11.373091 10.733004 9.773910 28 C 10.394773 11.263642 11.339578 10.606149 9.728412 29 C 9.460372 10.265134 10.226471 9.421728 8.585557 30 C 8.139178 9.001239 9.030699 8.243692 7.338584 31 C 11.752282 12.573119 12.587751 11.835166 11.010180 32 H 4.711198 4.820895 5.014515 4.970343 4.786035 33 H 4.038454 5.139224 6.064689 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262563 8.460767 9.133945 8.766015 7.656205 38 H 8.974808 10.075882 10.551266 10.042982 8.984577 39 H 11.033697 12.027643 12.334381 11.736913 10.766973 40 H 9.877114 10.584383 10.405803 9.537263 8.792072 41 H 7.477802 8.271762 8.187970 7.327399 6.460651 42 H 4.063708 5.011430 5.099784 4.184248 2.939017 43 H 4.395956 5.620863 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010457 4.719319 3.011773 2.500729 1.397178 27 C 7.205016 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203006 4.253064 2.785264 29 C 6.454878 5.534888 4.956617 3.746843 2.414286 30 C 5.092367 4.154119 3.784284 2.471717 1.397916 31 C 8.775005 7.728047 6.605789 5.681092 4.213312 32 H 6.493450 7.732353 9.825941 9.944631 11.274392 33 H 4.644019 5.315295 6.714486 7.299640 8.749057 34 H 3.870530 4.583443 6.219693 6.559724 7.924877 35 H 6.000107 7.053455 9.130952 8.871197 9.900868 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478534 1.077196 2.227837 2.931296 38 H 6.191051 4.831543 2.704730 2.735678 2.158687 39 H 8.137433 6.859310 5.045370 4.639825 3.394118 40 H 6.934152 6.174695 5.898707 4.612131 3.394926 41 H 4.461770 3.764198 4.055199 2.659209 2.141463 42 H 2.690030 3.883690 6.084166 5.897228 7.090286 43 H 2.824691 3.557195 5.283771 5.475854 6.797070 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433709 13.669892 13.855808 12.831342 11.510482 33 H 9.619308 10.968798 11.509257 10.800012 9.427965 34 H 8.924532 10.201565 10.579956 9.758798 8.417817 35 H 11.140969 12.162604 12.076064 10.946872 9.806297 36 H 6.237845 7.306336 7.293499 6.203943 4.908272 37 H 2.876026 4.206238 5.250977 5.289528 4.302836 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288233 9.436564 9.547713 8.533206 7.248830 43 H 7.799601 9.052610 9.415953 8.609924 7.284278 31 32 33 34 35 31 C 0.000000 32 H 15.207854 0.000000 33 H 12.928813 4.153570 0.000000 34 H 11.964324 4.994228 3.572078 0.000000 35 H 13.280474 5.614158 7.027090 4.251232 0.000000 36 H 8.608951 6.639790 5.408614 4.507400 5.821527 37 H 6.581283 10.686170 7.341754 6.964655 10.052453 38 H 4.567735 12.459288 9.360134 8.835117 11.415552 39 H 2.664615 14.568425 11.695906 11.010593 13.124802 40 H 2.667203 13.149478 11.415264 10.275591 11.068284 41 H 4.584696 10.739300 8.978305 7.870145 8.950781 42 H 10.869886 4.577122 3.827890 4.524859 6.133986 43 H 10.791521 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589913 2.204808 0.000000 39 H 8.304152 4.648185 2.447511 0.000000 40 H 6.526458 6.310844 4.945002 4.290606 0.000000 41 H 4.100057 4.783137 4.286676 4.943769 2.473746 42 H 2.673122 7.055217 8.455045 10.365370 8.872131 43 H 3.378779 6.106328 7.748881 9.869331 9.142169 41 42 43 41 H 0.000000 42 H 6.512728 0.000000 43 H 6.771160 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356218 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708263220 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356141314 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= -0.000041 0.000024 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2165. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2126 1829. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2165. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3171 985. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000511 -0.000000136 -0.000000321 2 9 -0.000001744 0.000001570 0.000000675 3 9 0.000000228 -0.000000055 0.000000059 4 8 -0.000001151 0.000000055 -0.000000440 5 1 -0.000001239 0.000000368 -0.000000158 6 7 -0.000002093 -0.000000197 -0.000001002 7 7 -0.000001071 -0.000000317 -0.000000706 8 7 -0.000001178 -0.000000411 -0.000000836 9 7 0.000000600 -0.000000174 0.000000129 10 7 0.000003291 -0.000000419 0.000000916 11 6 -0.000001699 -0.000000230 -0.000000825 12 6 -0.000001795 -0.000000346 -0.000000980 13 6 -0.000000651 -0.000000511 -0.000000713 14 6 -0.000000646 -0.000000089 -0.000000292 15 6 -0.000000658 0.000000422 0.000000099 16 6 -0.000001181 0.000000795 0.000000243 17 6 -0.000001226 0.000001182 0.000000569 18 6 -0.000000760 0.000001197 0.000000738 19 6 -0.000000231 0.000000846 0.000000605 20 6 -0.000000170 0.000000401 0.000000305 21 6 -0.000000047 -0.000000065 -0.000000105 22 6 0.000000016 -0.000000161 -0.000000097 23 6 0.000000003 -0.000000197 -0.000000177 24 6 0.000000637 -0.000000197 0.000000050 25 6 0.000001156 -0.000000257 0.000000215 26 6 0.000001187 -0.000000321 0.000000171 27 6 0.000001722 -0.000000401 0.000000337 28 6 0.000002276 -0.000000344 0.000000571 29 6 0.000002278 -0.000000257 0.000000639 30 6 0.000001713 -0.000000243 0.000000473 31 6 0.000002830 -0.000000364 0.000000808 32 1 -0.000001768 -0.000000115 -0.000000787 33 1 -0.000001957 -0.000000381 -0.000001098 34 1 -0.000001582 0.000000810 0.000000087 35 1 -0.000000776 0.000001554 0.000001027 36 1 0.000000368 -0.000000132 0.000000033 37 1 -0.000000113 -0.000000221 -0.000000253 38 1 0.000000761 -0.000000354 -0.000000003 39 1 0.000001735 -0.000000430 0.000000310 40 1 0.000002684 -0.000000237 0.000000842 41 1 0.000001710 -0.000000165 0.000000524 42 1 -0.000000243 -0.000000648 -0.000000657 43 1 -0.000000707 -0.000000823 -0.000000976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003291 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000048 RMS 0.000000012 Search for a local minimum. Step number 100 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 100 DE= 2.59D-11 DEPred=-4.96D-12 R=-5.23D+00 Trust test=-5.23D+00 RLast= 8.97D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00103 0.00372 0.00543 0.00638 0.01106 Eigenvalues --- 0.01185 0.01369 0.01512 0.01610 0.01839 Eigenvalues --- 0.01849 0.01879 0.01948 0.02072 0.02119 Eigenvalues --- 0.02121 0.02156 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02236 0.02252 0.02255 0.02264 Eigenvalues --- 0.02308 0.02364 0.02472 0.02491 0.02523 Eigenvalues --- 0.02638 0.03566 0.03674 0.04750 0.05367 Eigenvalues --- 0.05568 0.06449 0.06511 0.07057 0.07484 Eigenvalues --- 0.07943 0.08220 0.09276 0.12135 0.12808 Eigenvalues --- 0.15360 0.15659 0.15889 0.15978 0.15986 Eigenvalues --- 0.16002 0.16009 0.16025 0.16048 0.16134 Eigenvalues --- 0.16148 0.16704 0.19820 0.21810 0.22050 Eigenvalues --- 0.22677 0.23021 0.23354 0.23610 0.23712 Eigenvalues --- 0.23967 0.24307 0.24844 0.24939 0.25029 Eigenvalues --- 0.25225 0.25775 0.25835 0.26107 0.27022 Eigenvalues --- 0.28271 0.29555 0.33110 0.33781 0.34859 Eigenvalues --- 0.34895 0.35413 0.35519 0.35805 0.35865 Eigenvalues --- 0.35877 0.35916 0.35953 0.36100 0.36253 Eigenvalues --- 0.36371 0.36474 0.37041 0.38707 0.40813 Eigenvalues --- 0.41219 0.41538 0.42324 0.42357 0.42983 Eigenvalues --- 0.43965 0.45229 0.45252 0.46257 0.46610 Eigenvalues --- 0.46995 0.47267 0.47458 0.48436 0.49960 Eigenvalues --- 0.50308 0.52099 0.52412 0.52643 0.53718 Eigenvalues --- 0.54314 0.54693 0.55633 0.56947 0.57381 Eigenvalues --- 0.61033 0.67380 1.28756 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-2.49792317D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02856305D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001904 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 -0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 -0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 -0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 -0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 -0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 -0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 -0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 -0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 -0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 -0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 -0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 -0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 -0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 -0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 -0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 -0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 -0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 -0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13432 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85222 0.00000 0.00000 -0.00000 -0.00000 -2.85222 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09301 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90183 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 -0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00000 -0.00000 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07767 -0.00000 0.00000 -0.00003 -0.00003 -3.07770 D80 0.06460 -0.00000 0.00000 -0.00003 -0.00003 0.06457 D81 0.07534 -0.00000 0.00000 -0.00003 -0.00003 0.07531 D82 -3.06558 -0.00000 0.00000 -0.00003 -0.00003 -3.06561 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00000 -0.00000 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 -0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 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=-2.182272D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233980 5.336064 7.763115 2 9 0 -0.209404 7.358267 1.454108 3 9 0 3.029547 10.099841 4.840812 4 8 0 2.783137 5.893664 5.091164 5 1 0 1.838051 5.707569 5.036013 6 7 0 4.851968 6.240117 1.504166 7 7 0 4.808760 8.241240 2.550049 8 7 0 4.710840 7.232909 3.444442 9 7 0 1.916311 7.709220 8.767770 10 7 0 -0.156717 9.187810 15.911223 11 6 0 4.895022 7.593334 1.406763 12 6 0 4.725924 6.052028 2.801494 13 6 0 4.463371 7.507985 4.834620 14 6 0 2.973946 7.286569 5.178664 15 6 0 2.074388 8.054477 4.161653 16 6 0 1.282075 7.344779 3.260266 17 6 0 0.549350 8.050800 2.323643 18 6 0 0.525394 9.443959 2.303935 19 6 0 1.347032 10.131583 3.171369 20 6 0 2.119878 9.440128 4.055791 21 6 0 2.621986 7.813804 6.505054 22 6 0 2.249860 7.098282 7.625131 23 6 0 1.780213 5.496556 9.376804 24 6 0 1.658579 6.838349 9.749277 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069381 6.441028 12.146908 27 6 0 0.701797 6.917129 13.391353 28 6 0 0.532258 8.290732 13.584710 29 6 0 0.734616 9.179573 12.524849 30 6 0 1.101639 8.693342 11.284921 31 6 0 0.152068 8.786248 14.868938 32 1 0 4.999116 8.114563 0.469850 33 1 0 4.645947 5.110884 3.316837 34 1 0 1.267084 6.266242 3.226290 35 1 0 -0.180102 9.936444 1.642546 36 1 0 2.637968 8.887359 6.627330 37 1 0 1.614067 4.623521 9.985538 38 1 0 1.201868 5.376797 12.016262 39 1 0 0.546985 6.233939 14.213247 40 1 0 0.602807 10.240441 12.678931 41 1 0 1.259914 9.370020 10.458572 42 1 0 4.745250 8.537401 5.020324 43 1 0 5.057017 6.840066 5.455604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061374 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443750 4.555198 0.964812 0.000000 6 N 6.844386 5.183652 5.417739 4.155315 4.673462 7 N 6.499662 5.211785 3.444937 4.008931 4.628674 8 N 5.327645 5.309044 3.604982 2.867283 3.621144 9 N 2.596559 7.624401 4.730261 4.191070 4.235416 10 N 9.324325 14.572514 11.555868 11.686224 11.591435 11 C 7.251181 5.110056 4.642765 4.574248 5.106138 12 C 5.598221 5.280073 4.839556 3.007007 3.667634 13 C 4.273583 5.769325 2.962028 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408633 1.950346 15 C 4.515061 3.609878 2.357350 2.456711 2.515619 16 C 5.021625 2.342412 3.625211 2.776889 2.478477 17 C 6.308377 1.345883 4.084860 4.159592 3.808993 18 C 7.042494 2.369018 3.624460 5.046845 4.811230 19 C 6.698345 3.614244 2.370423 4.869083 4.825961 20 C 5.531783 4.065520 1.370758 3.753574 3.869401 21 C 2.805791 5.808299 2.856881 2.389977 2.684933 22 C 1.767684 6.648089 4.167697 2.855955 2.967693 23 C 1.683940 8.378165 6.582271 4.419306 4.346302 24 C 2.555932 8.518774 6.050613 4.884166 4.850334 25 C 3.983919 9.739919 7.053200 6.339976 6.281831 26 C 4.668498 10.807987 8.402869 7.281489 7.189829 27 C 6.043543 11.980096 9.415935 8.618155 8.518557 28 C 6.746620 12.188972 9.271735 9.107838 9.025411 29 C 6.300378 11.259202 8.072052 8.381724 8.327967 30 C 4.995661 10.007305 6.871799 7.002018 6.964625 31 C 8.168895 13.495460 10.515166 10.530642 10.440652 32 H 8.279961 5.354384 5.189011 5.585651 6.052751 33 H 5.063366 5.665238 5.461221 2.689059 3.346024 34 H 4.731057 2.552091 4.517681 2.432074 1.978184 35 H 8.028241 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142712 7.646036 5.189883 5.071797 38 H 4.376776 10.838681 8.782633 7.122116 7.016980 39 H 6.727282 12.830895 10.437953 9.398327 9.282539 40 H 7.132944 11.617369 8.206397 9.012354 8.971452 41 H 4.948444 9.342720 5.934937 6.573761 6.569014 42 H 4.906927 6.217463 2.327462 3.293060 4.057093 43 H 3.944130 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970966 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799755 14.336608 13 C 3.584748 2.424092 1.438577 4.690169 12.118505 14 C 4.257224 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179455 2.853111 4.621743 12.013104 16 C 4.128959 3.707501 3.435530 5.555869 12.865209 17 C 4.739476 4.269672 4.386699 6.596365 13.653338 18 C 5.442745 4.455820 4.869030 6.835579 13.626782 19 C 5.496149 3.992868 4.448829 6.124674 12.862965 20 C 4.920892 3.306763 3.458128 5.023966 12.074677 21 C 5.697208 4.539465 3.750746 2.372510 9.903793 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483336 7.956757 6.840791 2.298984 7.750851 24 C 8.862137 7.982521 7.015906 1.337236 6.839945 25 C 10.280803 9.280531 8.375349 2.432201 5.372172 26 C 11.296737 10.455784 9.466795 3.707313 4.818527 27 C 12.609023 11.668517 10.729082 4.845613 3.498969 28 C 12.992476 11.834469 11.018374 5.045460 2.586909 29 C 12.126353 10.815533 10.102161 4.204043 3.501724 30 C 10.758552 9.499744 8.753989 2.822806 4.819816 31 C 14.394060 13.180927 12.398160 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314732 33 H 2.145550 3.227011 2.126848 6.626835 14.082097 34 H 3.977158 4.111130 3.583503 5.762958 13.094666 35 H 6.245295 5.346590 5.871732 7.753985 14.288322 36 H 6.177095 4.664122 4.143040 2.547604 9.700062 37 H 9.221228 8.864562 7.693170 3.331043 7.686492 38 H 11.161214 10.527293 9.446382 4.062428 5.616076 39 H 13.418407 12.578640 11.588908 5.805577 3.479034 40 H 12.606877 11.148144 10.544998 4.840408 3.483191 41 H 10.143004 8.741464 8.103960 2.459252 5.636616 42 H 4.201460 2.488776 2.046042 4.767823 11.960936 43 H 4.001979 3.235301 2.078205 4.646494 11.917001 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706990 3.553291 2.558529 1.394249 17 C 4.464841 4.654804 4.681796 3.822807 2.388312 18 C 4.829429 5.421920 5.065573 4.349001 2.789473 19 C 4.705824 5.310037 4.400141 3.843200 2.413313 20 C 4.257866 4.454657 3.135557 2.574509 1.390433 21 C 5.586400 4.609421 2.504910 1.470089 2.418535 22 C 6.775696 5.522048 3.585308 2.558310 3.597329 23 C 8.810225 7.226373 5.645938 4.717364 5.816124 24 C 8.980096 7.635352 5.698169 4.777196 5.733534 25 C 10.333737 9.060110 7.016695 6.142638 7.003921 26 C 11.459234 10.042827 8.131858 7.273151 8.208383 27 C 12.714983 11.361651 9.365694 8.529209 9.400262 28 C 12.954631 11.784582 9.624469 8.810890 9.551334 29 C 11.976517 10.966116 8.708469 7.909772 8.544230 30 C 10.638505 9.595860 7.369715 6.539948 7.217710 31 C 14.323017 13.191639 10.995855 10.203600 10.903062 32 H 1.077182 3.124939 4.439164 5.192284 4.710313 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270104 3.491405 3.787467 2.786791 2.173575 35 H 5.594876 6.364035 6.135845 5.428995 3.869163 36 H 5.832934 5.199586 2.906644 2.184959 2.662870 37 H 9.652971 7.958315 6.555198 5.661019 6.775027 38 H 11.450497 9.888723 8.170394 7.317119 8.344228 39 H 13.592624 12.154206 10.243042 9.413918 10.328691 40 H 12.348768 11.493767 9.159885 8.402480 8.915605 41 H 9.914932 9.036213 6.734846 5.929259 6.484228 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541750 4.672920 4.970161 4.255709 2.982605 22 C 4.477657 5.648432 6.065567 5.463699 4.270986 23 C 6.409065 7.601727 8.196465 7.757483 6.631765 24 C 6.519624 7.605292 7.969093 7.362835 6.276770 25 C 7.820442 8.817034 9.060649 8.394184 7.386406 26 C 8.935010 9.967864 10.305224 9.708635 8.692774 27 C 10.156699 11.126664 11.373075 10.732992 9.773904 28 C 10.394768 11.263635 11.339571 10.606143 9.728409 29 C 9.460374 10.265137 10.226473 9.421728 8.585556 30 C 8.139182 9.001244 9.030704 8.243694 7.338585 31 C 11.752277 12.573112 12.587743 11.835159 11.010176 32 H 4.711197 4.820895 5.014514 4.970341 4.786033 33 H 4.038455 5.139225 6.064690 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893363 2.680818 37 H 7.262559 8.460762 9.133940 8.766012 7.656203 38 H 8.974790 10.075858 10.551243 10.042968 8.984570 39 H 11.033681 12.027621 12.334359 11.736899 10.766966 40 H 9.877121 10.584393 10.405812 9.537267 8.792073 41 H 7.477814 8.271778 8.187985 7.327408 6.460655 42 H 4.063709 5.011431 5.099785 4.184249 2.939017 43 H 4.395956 5.620863 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719320 3.011774 2.500730 1.397178 27 C 7.205017 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253065 2.785265 29 C 6.454876 5.534887 4.956619 3.746843 2.414286 30 C 5.092365 4.154118 3.784285 2.471717 1.397916 31 C 8.775004 7.728047 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825941 9.944631 11.274392 33 H 4.644019 5.315296 6.714490 7.299643 8.749060 34 H 3.870529 4.583441 6.219689 6.559721 7.924873 35 H 6.000106 7.053452 9.130946 8.871191 9.900860 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827792 3.478534 1.077196 2.227838 2.931297 38 H 6.191054 4.831545 2.704729 2.735678 2.158688 39 H 8.137435 6.859311 5.045370 4.639825 3.394118 40 H 6.934149 6.174694 5.898709 4.612131 3.394926 41 H 4.461766 3.764197 4.055200 2.659209 2.141463 42 H 2.690030 3.883690 6.084168 5.897229 7.090287 43 H 2.824692 3.557197 5.283775 5.475858 6.797074 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433712 13.669895 13.855807 12.831337 11.510477 33 H 9.619316 10.968806 11.509261 10.800010 9.427963 34 H 8.924519 10.201554 10.579952 9.758801 8.417822 35 H 11.140949 12.162585 12.076054 10.946875 9.806302 36 H 6.237847 7.306338 7.293498 6.203939 4.908269 37 H 2.876027 4.206239 5.250979 5.289531 4.302839 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288244 9.436573 9.547714 8.533198 7.248820 43 H 7.799616 9.052624 9.415957 8.609917 7.284270 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928816 4.153570 0.000000 34 H 11.964319 4.994228 3.572081 0.000000 35 H 13.280464 5.614158 7.027092 4.251232 0.000000 36 H 8.608950 6.639789 5.408614 4.507400 5.821526 37 H 6.581286 10.686171 7.341757 6.964651 10.052447 38 H 4.567735 12.459296 9.360148 8.835098 11.415524 39 H 2.664615 14.568431 11.695917 11.010577 13.124775 40 H 2.667203 13.149470 11.415259 10.275599 11.068295 41 H 4.584696 10.739291 8.978298 7.870158 8.950799 42 H 10.869887 4.577122 3.827890 4.524860 6.133987 43 H 10.791525 5.146400 2.780893 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589918 2.204806 0.000000 39 H 8.304155 4.648185 2.447511 0.000000 40 H 6.526453 6.310848 4.945001 4.290606 0.000000 41 H 4.100050 4.783140 4.286676 4.943769 2.473745 42 H 2.673121 7.055219 8.455064 10.365385 8.872116 43 H 3.378780 6.106331 7.748907 9.869351 9.142155 41 42 43 41 H 0.000000 42 H 6.512708 0.000000 43 H 6.771141 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356216 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709489690 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357367774 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 2296. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2126 1829. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 2296. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2371 1815. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000552 -0.000000163 -0.000000349 2 9 -0.000001728 0.000001597 0.000000704 3 9 0.000000247 -0.000000016 0.000000074 4 8 -0.000001148 0.000000010 -0.000000408 5 1 -0.000001220 0.000000377 -0.000000156 6 7 -0.000002140 -0.000000223 -0.000000985 7 7 -0.000001114 -0.000000335 -0.000000724 8 7 -0.000001170 -0.000000435 -0.000000794 9 7 0.000000607 -0.000000172 0.000000073 10 7 0.000003290 -0.000000411 0.000000933 11 6 -0.000001633 -0.000000189 -0.000000825 12 6 -0.000001779 -0.000000339 -0.000001017 13 6 -0.000000652 -0.000000529 -0.000000712 14 6 -0.000000620 -0.000000047 -0.000000265 15 6 -0.000000688 0.000000456 0.000000068 16 6 -0.000001207 0.000000812 0.000000226 17 6 -0.000001241 0.000001179 0.000000527 18 6 -0.000000733 0.000001218 0.000000760 19 6 -0.000000217 0.000000752 0.000000617 20 6 -0.000000230 0.000000426 0.000000252 21 6 -0.000000043 -0.000000132 -0.000000095 22 6 0.000000074 -0.000000080 -0.000000109 23 6 0.000000018 -0.000000198 -0.000000151 24 6 0.000000566 -0.000000217 0.000000048 25 6 0.000001182 -0.000000264 0.000000249 26 6 0.000001186 -0.000000328 0.000000177 27 6 0.000001739 -0.000000353 0.000000362 28 6 0.000002268 -0.000000332 0.000000596 29 6 0.000002247 -0.000000276 0.000000659 30 6 0.000001709 -0.000000214 0.000000486 31 6 0.000002846 -0.000000400 0.000000736 32 1 -0.000001768 -0.000000116 -0.000000789 33 1 -0.000001964 -0.000000379 -0.000001089 34 1 -0.000001580 0.000000823 0.000000093 35 1 -0.000000773 0.000001543 0.000001027 36 1 0.000000373 -0.000000131 0.000000030 37 1 -0.000000109 -0.000000236 -0.000000228 38 1 0.000000781 -0.000000367 -0.000000013 39 1 0.000001744 -0.000000428 0.000000303 40 1 0.000002678 -0.000000248 0.000000833 41 1 0.000001695 -0.000000169 0.000000512 42 1 -0.000000239 -0.000000651 -0.000000651 43 1 -0.000000704 -0.000000814 -0.000000985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003290 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000060 RMS 0.000000013 Search for a local minimum. Step number 101 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 101 DE= -1.00D-11 DEPred=-2.18D-12 R= 4.58D+00 Trust test= 4.58D+00 RLast= 6.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 -1 1 Eigenvalues --- 0.00105 0.00378 0.00543 0.00637 0.01103 Eigenvalues --- 0.01183 0.01366 0.01513 0.01610 0.01839 Eigenvalues --- 0.01854 0.01880 0.01940 0.02073 0.02119 Eigenvalues --- 0.02121 0.02158 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02236 0.02252 0.02255 0.02264 Eigenvalues --- 0.02309 0.02363 0.02472 0.02491 0.02523 Eigenvalues --- 0.02638 0.03566 0.03673 0.04751 0.05368 Eigenvalues --- 0.05567 0.06446 0.06508 0.07055 0.07485 Eigenvalues --- 0.07944 0.08218 0.09273 0.12121 0.12809 Eigenvalues --- 0.15356 0.15657 0.15887 0.15977 0.15986 Eigenvalues --- 0.16002 0.16009 0.16025 0.16046 0.16135 Eigenvalues --- 0.16147 0.16698 0.19814 0.21798 0.22050 Eigenvalues --- 0.22672 0.23022 0.23349 0.23608 0.23712 Eigenvalues --- 0.23968 0.24309 0.24845 0.24940 0.25030 Eigenvalues --- 0.25225 0.25780 0.25836 0.26110 0.27028 Eigenvalues --- 0.28281 0.29556 0.33113 0.33811 0.34861 Eigenvalues --- 0.34895 0.35410 0.35518 0.35806 0.35865 Eigenvalues --- 0.35877 0.35915 0.35954 0.36100 0.36254 Eigenvalues --- 0.36372 0.36476 0.37036 0.38684 0.40816 Eigenvalues --- 0.41216 0.41519 0.42319 0.42361 0.42983 Eigenvalues --- 0.43961 0.45233 0.45249 0.46256 0.46616 Eigenvalues --- 0.46995 0.47267 0.47459 0.48435 0.49976 Eigenvalues --- 0.50307 0.52094 0.52417 0.52643 0.53706 Eigenvalues --- 0.54310 0.54689 0.55580 0.56949 0.57359 Eigenvalues --- 0.61037 0.67402 1.28754 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-4.10591003D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04738736D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002544 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 -0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91886 0.00000 0.00000 0.00000 0.00000 2.91886 R19 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 -0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 -0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 -0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 -0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 -0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13431 D5 -2.85222 0.00000 0.00000 -0.00000 -0.00000 -2.85222 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09301 D46 -3.03093 0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90183 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00000 0.00000 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07770 0.00000 0.00000 0.00004 0.00004 -3.07766 D80 0.06457 0.00000 0.00000 0.00004 0.00004 0.06461 D81 0.07531 0.00000 0.00000 0.00004 0.00004 0.07535 D82 -3.06561 0.00000 0.00000 0.00004 0.00004 -3.06557 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 -0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.026859D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233966 5.336064 7.763113 2 9 0 -0.209399 7.358286 1.454099 3 9 0 3.029558 10.099841 4.840815 4 8 0 2.783125 5.893664 5.091162 5 1 0 1.838038 5.707574 5.036010 6 7 0 4.851964 6.240107 1.504169 7 7 0 4.808767 8.241230 2.550052 8 7 0 4.710838 7.232899 3.444444 9 7 0 1.916308 7.709221 8.767770 10 7 0 -0.156710 9.187807 15.911227 11 6 0 4.895028 7.593324 1.406766 12 6 0 4.725916 6.052018 2.801496 13 6 0 4.463369 7.507976 4.834623 14 6 0 2.973941 7.286568 5.178664 15 6 0 2.074390 8.054482 4.161651 16 6 0 1.282075 7.344790 3.260261 17 6 0 0.549357 8.050815 2.323637 18 6 0 0.525408 9.443974 2.303930 19 6 0 1.347048 10.131593 3.171367 20 6 0 2.119887 9.440133 4.055791 21 6 0 2.621982 7.813804 6.505053 22 6 0 2.249853 7.098283 7.625130 23 6 0 1.780202 5.496557 9.376802 24 6 0 1.658574 6.838350 9.749277 25 6 0 1.271825 7.320941 11.080665 26 6 0 1.069425 6.441031 12.146919 27 6 0 0.701843 6.917131 13.391366 28 6 0 0.532261 8.290731 13.584712 29 6 0 0.734573 9.179568 12.524840 30 6 0 1.101595 8.693338 11.284912 31 6 0 0.152073 8.786245 14.868941 32 1 0 4.999128 8.114552 0.469854 33 1 0 4.645932 5.110875 3.316838 34 1 0 1.267079 6.266252 3.226285 35 1 0 -0.180083 9.936463 1.642539 36 1 0 2.637969 8.887359 6.627331 37 1 0 1.614050 4.623523 9.985536 38 1 0 1.201949 5.376803 12.016281 39 1 0 0.547067 6.233943 14.213268 40 1 0 0.602731 10.240433 12.678915 41 1 0 1.259835 9.370014 10.458554 42 1 0 4.745252 8.537390 5.020327 43 1 0 5.057009 6.840053 5.455607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061379 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780624 4.443751 4.555198 0.964812 0.000000 6 N 6.844384 5.183650 5.417741 4.155315 4.673462 7 N 6.499661 5.211784 3.444940 4.008932 4.628675 8 N 5.327643 5.309042 3.604984 2.867283 3.621144 9 N 2.596559 7.624406 4.730261 4.191070 4.235417 10 N 9.324324 14.572524 11.555870 11.686223 11.591436 11 C 7.251180 5.110055 4.642768 4.574249 5.106138 12 C 5.598218 5.280071 4.839558 3.007006 3.667633 13 C 4.273581 5.769324 2.962029 2.344149 3.189728 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515062 3.609878 2.357350 2.456711 2.515620 16 C 5.021628 2.342412 3.625211 2.776890 2.478478 17 C 6.308381 1.345883 4.084861 4.159593 3.808994 18 C 7.042498 2.369018 3.624460 5.046846 4.811231 19 C 6.698347 3.614244 2.370423 4.869083 4.825962 20 C 5.531784 4.065520 1.370758 3.753575 3.869401 21 C 2.805792 5.808300 2.856881 2.389977 2.684933 22 C 1.767684 6.648092 4.167697 2.855954 2.967694 23 C 1.683940 8.378172 6.582271 4.419305 4.346304 24 C 2.555932 8.518781 6.050613 4.884166 4.850335 25 C 3.983919 9.739928 7.053201 6.339976 6.281832 26 C 4.668497 10.808013 8.402867 7.281489 7.189837 27 C 6.043542 11.980121 9.415934 8.618155 8.518564 28 C 6.746619 12.188981 9.271737 9.107837 9.025412 29 C 6.300377 11.259194 8.072057 8.381724 8.327962 30 C 4.995661 10.007294 6.871803 7.002018 6.964619 31 C 8.168894 13.495470 10.515169 10.530642 10.440653 32 H 8.279960 5.354384 5.189015 5.585651 6.052752 33 H 5.063363 5.665235 5.461222 2.689058 3.346023 34 H 4.731060 2.552091 4.517681 2.432074 1.978185 35 H 8.028245 2.585220 4.534033 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142719 7.646037 5.189883 5.071800 38 H 4.376775 10.838720 8.782628 7.122116 7.016994 39 H 6.727282 12.830930 10.437950 9.398327 9.282551 40 H 7.132943 11.617349 8.206404 9.012353 8.971443 41 H 4.948443 9.342692 5.934944 6.573759 6.569001 42 H 4.906926 6.217462 2.327463 3.293061 4.057093 43 H 3.944127 6.634431 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799754 14.336606 13 C 3.584748 2.424092 1.438577 4.690167 12.118504 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179457 2.853111 4.621745 12.013108 16 C 4.128958 3.707500 3.435529 5.555873 12.865215 17 C 4.739475 4.269672 4.386698 6.596369 13.653347 18 C 5.442745 4.455820 4.869030 6.835584 13.626792 19 C 5.496149 3.992869 4.448829 6.124678 12.862973 20 C 4.920893 3.306765 3.458129 5.023968 12.074682 21 C 5.697209 4.539466 3.750746 2.372510 9.903793 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483334 7.956755 6.840788 2.298984 7.750849 24 C 8.862135 7.982520 7.015903 1.337236 6.839944 25 C 10.280802 9.280531 8.375347 2.432201 5.372172 26 C 11.296730 10.455776 9.466785 3.707312 4.818527 27 C 12.609017 11.668510 10.729072 4.845613 3.498969 28 C 12.992475 11.834470 11.018373 5.045460 2.586909 29 C 12.126357 10.815541 10.102168 4.204044 3.501724 30 C 10.758557 9.499752 8.753996 2.822808 4.819816 31 C 14.394059 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861348 16.314734 33 H 2.145550 3.227011 2.126848 6.626832 14.082094 34 H 3.977156 4.111129 3.583501 5.762961 13.094671 35 H 6.245294 5.346589 5.871731 7.753991 14.288334 36 H 6.177095 4.664123 4.143041 2.547604 9.700064 37 H 9.221227 8.864561 7.693168 3.331043 7.686488 38 H 11.161201 10.527277 9.446363 4.062426 5.616076 39 H 13.418397 12.578628 11.588894 5.805576 3.479034 40 H 12.606885 11.148157 10.545011 4.840410 3.483190 41 H 10.143014 8.741480 8.103975 2.459256 5.636616 42 H 4.201460 2.488775 2.046042 4.767822 11.960936 43 H 4.001980 3.235300 2.078205 4.646491 11.916997 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244041 3.200696 1.544597 0.000000 15 C 3.969642 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706989 3.553290 2.558529 1.394249 17 C 4.464841 4.654802 4.681795 3.822807 2.388312 18 C 4.829429 5.421919 5.065573 4.349001 2.789473 19 C 4.705825 5.310036 4.400141 3.843200 2.413313 20 C 4.257868 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522047 3.585307 2.558310 3.597330 23 C 8.810224 7.226370 5.645935 4.717364 5.816127 24 C 8.980095 7.635350 5.698166 4.777196 5.733537 25 C 10.333737 9.060108 7.016693 6.142638 7.003924 26 C 11.459228 10.042818 8.131845 7.273149 8.208391 27 C 12.714977 11.361643 9.365683 8.529208 9.400270 28 C 12.954631 11.784580 9.624468 8.810891 9.551338 29 C 11.976524 10.966121 8.708477 7.909774 8.544229 30 C 10.638511 9.595865 7.369724 6.539950 7.217708 31 C 14.323018 13.191637 10.995853 10.203600 10.903066 32 H 1.077182 3.124939 4.439164 5.192285 4.710315 33 H 3.142129 1.075976 2.843078 3.315959 3.998920 34 H 4.270103 3.491403 3.787466 2.786791 2.173575 35 H 5.594876 6.364033 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906645 2.184959 2.662871 37 H 9.652970 7.958313 6.555196 5.661019 6.775030 38 H 11.450485 9.888707 8.170372 7.317115 8.344239 39 H 13.592614 12.154194 10.243025 9.413916 10.328702 40 H 12.348779 11.493776 9.159900 8.402483 8.915601 41 H 9.914944 9.036225 6.734866 5.929262 6.484220 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672921 4.970163 4.255710 2.982605 22 C 4.477660 5.648436 6.065571 5.463701 4.270987 23 C 6.409070 7.601733 8.196471 7.757488 6.631768 24 C 6.519629 7.605298 7.969099 7.362839 6.276772 25 C 7.820447 8.817041 9.060657 8.394190 7.386410 26 C 8.935026 9.967885 10.305244 9.708649 8.692781 27 C 10.156714 11.126684 11.373096 10.733007 9.773911 28 C 10.394773 11.263643 11.339580 10.606150 9.728413 29 C 9.460370 10.265132 10.226469 9.421727 8.585557 30 C 8.139176 9.001236 9.030697 8.243691 7.338584 31 C 11.752283 12.573120 12.587752 11.835167 11.010181 32 H 4.711198 4.820895 5.014515 4.970343 4.786035 33 H 4.038453 5.139223 6.064688 6.009276 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262563 8.460768 9.133946 8.766016 7.656206 38 H 8.974813 10.075890 10.551273 10.042987 8.984579 39 H 11.033702 12.027650 12.334388 11.736918 10.766976 40 H 9.877110 10.584378 10.405799 9.537260 8.792071 41 H 7.477797 8.271756 8.187964 7.327395 6.460649 42 H 4.063708 5.011430 5.099783 4.184248 2.939016 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547542 1.468014 0.000000 26 C 6.010457 4.719319 3.011774 2.500729 1.397178 27 C 7.205016 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203005 4.253064 2.785264 29 C 6.454879 5.534888 4.956617 3.746843 2.414286 30 C 5.092367 4.154119 3.784283 2.471717 1.397916 31 C 8.775005 7.728047 6.605788 5.681092 4.213312 32 H 6.493450 7.732353 9.825941 9.944631 11.274392 33 H 4.644018 5.315294 6.714486 7.299639 8.749057 34 H 3.870530 4.583443 6.219694 6.559725 7.924877 35 H 6.000108 7.053456 9.130953 8.871198 9.900869 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931295 38 H 6.191050 4.831543 2.704730 2.735678 2.158687 39 H 8.137433 6.859310 5.045370 4.639825 3.394118 40 H 6.934153 6.174696 5.898707 4.612131 3.394926 41 H 4.461771 3.764199 4.055199 2.659209 2.141463 42 H 2.690030 3.883689 6.084165 5.897227 7.090285 43 H 2.824691 3.557195 5.283770 5.475853 6.797069 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381501 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433707 13.669891 13.855809 12.831343 11.510483 33 H 9.619305 10.968796 11.509257 10.800013 9.427967 34 H 8.924535 10.201568 10.579957 9.758796 8.417814 35 H 11.140974 12.162610 12.076065 10.946870 9.806294 36 H 6.237845 7.306336 7.293499 6.203944 4.908273 37 H 2.876026 4.206238 5.250976 5.289527 4.302835 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288229 9.436561 9.547713 8.533209 7.248833 43 H 7.799596 9.052606 9.415952 8.609927 7.284282 31 32 33 34 35 31 C 0.000000 32 H 15.207854 0.000000 33 H 12.928812 4.153570 0.000000 34 H 11.964324 4.994228 3.572078 0.000000 35 H 13.280476 5.614158 7.027090 4.251232 0.000000 36 H 8.608951 6.639790 5.408614 4.507400 5.821527 37 H 6.581283 10.686171 7.341754 6.964655 10.052455 38 H 4.567735 12.459286 9.360130 8.835123 11.415561 39 H 2.664615 14.568423 11.695903 11.010598 13.124810 40 H 2.667203 13.149480 11.415267 10.275587 11.068278 41 H 4.584696 10.739303 8.978308 7.870140 8.950773 42 H 10.869886 4.577122 3.827890 4.524858 6.133985 43 H 10.791521 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589912 2.204809 0.000000 39 H 8.304151 4.648185 2.447511 0.000000 40 H 6.526460 6.310843 4.945002 4.290606 0.000000 41 H 4.100059 4.783136 4.286676 4.943769 2.473746 42 H 2.673122 7.055217 8.455039 10.365365 8.872137 43 H 3.378779 6.106327 7.748873 9.869325 9.142174 41 42 43 41 H 0.000000 42 H 6.512734 0.000000 43 H 6.771168 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356218 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708166350 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356044441 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= -0.000037 0.000021 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 97. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 3324 2717. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 97. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1999 1900. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 A.U. after 5 cycles NFock= 5 Conv=0.51D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000515 -0.000000126 -0.000000315 2 9 -0.000001749 0.000001566 0.000000674 3 9 0.000000245 -0.000000040 0.000000077 4 8 -0.000001146 0.000000065 -0.000000436 5 1 -0.000001242 0.000000364 -0.000000156 6 7 -0.000002098 -0.000000193 -0.000001008 7 7 -0.000001080 -0.000000320 -0.000000701 8 7 -0.000001174 -0.000000403 -0.000000842 9 7 0.000000600 -0.000000164 0.000000126 10 7 0.000003291 -0.000000420 0.000000914 11 6 -0.000001692 -0.000000238 -0.000000820 12 6 -0.000001794 -0.000000342 -0.000000978 13 6 -0.000000652 -0.000000516 -0.000000713 14 6 -0.000000651 -0.000000070 -0.000000320 15 6 -0.000000659 0.000000386 0.000000098 16 6 -0.000001171 0.000000796 0.000000257 17 6 -0.000001215 0.000001210 0.000000573 18 6 -0.000000757 0.000001201 0.000000740 19 6 -0.000000259 0.000000840 0.000000577 20 6 -0.000000182 0.000000387 0.000000299 21 6 -0.000000044 -0.000000066 -0.000000104 22 6 0.000000020 -0.000000179 -0.000000094 23 6 0.000000004 -0.000000205 -0.000000179 24 6 0.000000633 -0.000000205 0.000000046 25 6 0.000001159 -0.000000256 0.000000217 26 6 0.000001186 -0.000000331 0.000000174 27 6 0.000001720 -0.000000402 0.000000339 28 6 0.000002269 -0.000000340 0.000000591 29 6 0.000002279 -0.000000256 0.000000640 30 6 0.000001718 -0.000000234 0.000000463 31 6 0.000002833 -0.000000365 0.000000807 32 1 -0.000001769 -0.000000116 -0.000000785 33 1 -0.000001957 -0.000000384 -0.000001098 34 1 -0.000001582 0.000000816 0.000000087 35 1 -0.000000768 0.000001547 0.000001035 36 1 0.000000367 -0.000000129 0.000000034 37 1 -0.000000110 -0.000000218 -0.000000252 38 1 0.000000760 -0.000000354 -0.000000007 39 1 0.000001734 -0.000000432 0.000000307 40 1 0.000002685 -0.000000234 0.000000839 41 1 0.000001711 -0.000000167 0.000000524 42 1 -0.000000243 -0.000000651 -0.000000657 43 1 -0.000000706 -0.000000825 -0.000000975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003291 RMS 0.000000947 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 102 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 102 DE= 1.00D-11 DEPred=-4.03D-12 R=-2.48D+00 Trust test=-2.48D+00 RLast= 8.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 -1 Eigenvalues --- 0.00103 0.00372 0.00543 0.00637 0.01111 Eigenvalues --- 0.01184 0.01369 0.01516 0.01610 0.01839 Eigenvalues --- 0.01849 0.01879 0.01954 0.02072 0.02119 Eigenvalues --- 0.02122 0.02158 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02236 0.02252 0.02255 0.02264 Eigenvalues --- 0.02309 0.02364 0.02473 0.02492 0.02524 Eigenvalues --- 0.02639 0.03564 0.03665 0.04751 0.05376 Eigenvalues --- 0.05566 0.06447 0.06488 0.07052 0.07476 Eigenvalues --- 0.07921 0.08214 0.09276 0.12236 0.12803 Eigenvalues --- 0.15315 0.15673 0.15894 0.15978 0.15987 Eigenvalues --- 0.16002 0.16009 0.16025 0.16046 0.16141 Eigenvalues --- 0.16146 0.16699 0.19823 0.21828 0.22053 Eigenvalues --- 0.22679 0.23028 0.23401 0.23607 0.23712 Eigenvalues --- 0.23997 0.24333 0.24843 0.24942 0.25032 Eigenvalues --- 0.25234 0.25779 0.25836 0.26142 0.27025 Eigenvalues --- 0.28293 0.29572 0.33170 0.33811 0.34863 Eigenvalues --- 0.34894 0.35391 0.35504 0.35805 0.35866 Eigenvalues --- 0.35878 0.35919 0.35955 0.36099 0.36254 Eigenvalues --- 0.36372 0.36478 0.37017 0.38500 0.40779 Eigenvalues --- 0.41230 0.41583 0.42300 0.42355 0.42985 Eigenvalues --- 0.43962 0.45158 0.45241 0.46255 0.46575 Eigenvalues --- 0.47022 0.47267 0.47457 0.48486 0.49984 Eigenvalues --- 0.50314 0.52100 0.52401 0.52644 0.53697 Eigenvalues --- 0.54298 0.54683 0.55187 0.56948 0.57272 Eigenvalues --- 0.61063 0.67489 1.28754 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-3.27165053D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02841929D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002343 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 -0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 -0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 -0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 -0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 -0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 -0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 -0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 -0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 -0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 -0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 -0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 -0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 -0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 -0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85222 -0.00000 0.00000 -0.00000 -0.00000 -2.85223 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09301 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90183 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00000 -0.00000 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07766 -0.00000 0.00000 -0.00004 -0.00004 -3.07770 D80 0.06461 -0.00000 0.00000 -0.00004 -0.00004 0.06458 D81 0.07535 -0.00000 0.00000 -0.00004 -0.00004 0.07531 D82 -3.06557 -0.00000 0.00000 -0.00004 -0.00004 -3.06560 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00000 -0.00000 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 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=-3.287982D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233980 5.336064 7.763115 2 9 0 -0.209404 7.358268 1.454107 3 9 0 3.029548 10.099841 4.840812 4 8 0 2.783136 5.893664 5.091164 5 1 0 1.838050 5.707569 5.036013 6 7 0 4.851967 6.240116 1.504167 7 7 0 4.808761 8.241240 2.550049 8 7 0 4.710840 7.232909 3.444442 9 7 0 1.916311 7.709220 8.767771 10 7 0 -0.156717 9.187810 15.911223 11 6 0 4.895023 7.593333 1.406763 12 6 0 4.725923 6.052027 2.801494 13 6 0 4.463371 7.507984 4.834620 14 6 0 2.973946 7.286569 5.178664 15 6 0 2.074389 8.054478 4.161653 16 6 0 1.282075 7.344780 3.260265 17 6 0 0.549351 8.050801 2.323643 18 6 0 0.525395 9.443960 2.303934 19 6 0 1.347034 10.131584 3.171368 20 6 0 2.119879 9.440129 4.055791 21 6 0 2.621986 7.813804 6.505054 22 6 0 2.249860 7.098282 7.625131 23 6 0 1.780212 5.496556 9.376804 24 6 0 1.658579 6.838349 9.749277 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069385 6.441028 12.146909 27 6 0 0.701801 6.917129 13.391354 28 6 0 0.532258 8.290732 13.584710 29 6 0 0.734612 9.179572 12.524848 30 6 0 1.101636 8.693342 11.284921 31 6 0 0.152069 8.786248 14.868938 32 1 0 4.999117 8.114562 0.469851 33 1 0 4.645945 5.110884 3.316837 34 1 0 1.267084 6.266242 3.226290 35 1 0 -0.180100 9.936445 1.642546 36 1 0 2.637968 8.887359 6.627330 37 1 0 1.614066 4.623521 9.985538 38 1 0 1.201875 5.376797 12.016263 39 1 0 0.546992 6.233939 14.213249 40 1 0 0.602801 10.240440 12.678930 41 1 0 1.259908 9.370019 10.458571 42 1 0 4.745250 8.537400 5.020324 43 1 0 5.057016 6.840065 5.455604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061375 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443751 4.555198 0.964812 0.000000 6 N 6.844385 5.183652 5.417739 4.155315 4.673462 7 N 6.499662 5.211785 3.444937 4.008931 4.628674 8 N 5.327645 5.309044 3.604982 2.867283 3.621144 9 N 2.596559 7.624401 4.730261 4.191070 4.235416 10 N 9.324325 14.572515 11.555868 11.686224 11.591435 11 C 7.251181 5.110055 4.642765 4.574248 5.106138 12 C 5.598221 5.280073 4.839556 3.007007 3.667634 13 C 4.273583 5.769325 2.962028 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408633 1.950346 15 C 4.515061 3.609878 2.357350 2.456711 2.515620 16 C 5.021626 2.342412 3.625211 2.776889 2.478477 17 C 6.308378 1.345883 4.084860 4.159592 3.808994 18 C 7.042495 2.369018 3.624460 5.046845 4.811230 19 C 6.698345 3.614244 2.370423 4.869083 4.825961 20 C 5.531783 4.065520 1.370758 3.753574 3.869401 21 C 2.805791 5.808299 2.856881 2.389977 2.684933 22 C 1.767684 6.648090 4.167697 2.855955 2.967693 23 C 1.683940 8.378166 6.582271 4.419306 4.346302 24 C 2.555932 8.518775 6.050613 4.884166 4.850334 25 C 3.983919 9.739920 7.053200 6.339976 6.281831 26 C 4.668498 10.807989 8.402868 7.281489 7.189829 27 C 6.043543 11.980098 9.415935 8.618155 8.518558 28 C 6.746620 12.188973 9.271735 9.107838 9.025411 29 C 6.300378 11.259201 8.072053 8.381724 8.327967 30 C 4.995661 10.007304 6.871799 7.002018 6.964624 31 C 8.168895 13.495461 10.515167 10.530642 10.440652 32 H 8.279960 5.354384 5.189011 5.585651 6.052751 33 H 5.063366 5.665237 5.461221 2.689059 3.346024 34 H 4.731057 2.552091 4.517681 2.432074 1.978185 35 H 8.028242 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142713 7.646036 5.189883 5.071797 38 H 4.376776 10.838684 8.782632 7.122116 7.016981 39 H 6.727282 12.830898 10.437952 9.398328 9.282540 40 H 7.132944 11.617368 8.206398 9.012354 8.971452 41 H 4.948443 9.342718 5.934937 6.573761 6.569012 42 H 4.906927 6.217463 2.327462 3.293060 4.057093 43 H 3.944130 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799755 14.336608 13 C 3.584748 2.424092 1.438577 4.690169 12.118505 14 C 4.257224 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179455 2.853111 4.621743 12.013105 16 C 4.128959 3.707500 3.435530 5.555870 12.865210 17 C 4.739476 4.269672 4.386699 6.596366 13.653339 18 C 5.442745 4.455820 4.869030 6.835580 13.626783 19 C 5.496148 3.992868 4.448829 6.124675 12.862965 20 C 4.920892 3.306763 3.458128 5.023966 12.074677 21 C 5.697208 4.539465 3.750746 2.372510 9.903793 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483336 7.956756 6.840791 2.298984 7.750851 24 C 8.862137 7.982521 7.015905 1.337236 6.839945 25 C 10.280803 9.280531 8.375349 2.432201 5.372172 26 C 11.296736 10.455783 9.466795 3.707313 4.818527 27 C 12.609023 11.668517 10.729081 4.845613 3.498969 28 C 12.992476 11.834469 11.018374 5.045460 2.586909 29 C 12.126353 10.815534 10.102161 4.204043 3.501724 30 C 10.758553 9.499745 8.753989 2.822806 4.819816 31 C 14.394060 13.180927 12.398160 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314732 33 H 2.145550 3.227011 2.126848 6.626834 14.082097 34 H 3.977158 4.111130 3.583503 5.762958 13.094667 35 H 6.245294 5.346589 5.871732 7.753986 14.288323 36 H 6.177095 4.664122 4.143041 2.547604 9.700062 37 H 9.221228 8.864562 7.693169 3.331043 7.686491 38 H 11.161213 10.527291 9.446381 4.062428 5.616076 39 H 13.418406 12.578639 11.588907 5.805577 3.479034 40 H 12.606877 11.148145 10.544999 4.840408 3.483191 41 H 10.143005 8.741465 8.103961 2.459253 5.636616 42 H 4.201460 2.488775 2.046042 4.767822 11.960936 43 H 4.001980 3.235301 2.078205 4.646494 11.917000 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706990 3.553291 2.558529 1.394249 17 C 4.464841 4.654803 4.681796 3.822807 2.388312 18 C 4.829428 5.421920 5.065573 4.349001 2.789473 19 C 4.705823 5.310036 4.400141 3.843200 2.413313 20 C 4.257866 4.454656 3.135557 2.574509 1.390433 21 C 5.586400 4.609421 2.504910 1.470089 2.418535 22 C 6.775696 5.522048 3.585308 2.558310 3.597329 23 C 8.810225 7.226373 5.645938 4.717364 5.816124 24 C 8.980095 7.635352 5.698169 4.777196 5.733534 25 C 10.333737 9.060110 7.016695 6.142638 7.003921 26 C 11.459234 10.042827 8.131857 7.273151 8.208384 27 C 12.714982 11.361650 9.365693 8.529209 9.400263 28 C 12.954631 11.784582 9.624469 8.810890 9.551334 29 C 11.976518 10.966117 8.708470 7.909772 8.544230 30 C 10.638505 9.595860 7.369716 6.539948 7.217710 31 C 14.323017 13.191638 10.995855 10.203600 10.903062 32 H 1.077182 3.124939 4.439164 5.192284 4.710313 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270104 3.491405 3.787467 2.786791 2.173575 35 H 5.594876 6.364034 6.135845 5.428995 3.869163 36 H 5.832934 5.199586 2.906644 2.184959 2.662870 37 H 9.652971 7.958315 6.555198 5.661019 6.775028 38 H 11.450496 9.888722 8.170392 7.317119 8.344229 39 H 13.592623 12.154205 10.243041 9.413918 10.328692 40 H 12.348769 11.493767 9.159886 8.402480 8.915605 41 H 9.914933 9.036214 6.734848 5.929259 6.484228 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672920 4.970162 4.255710 2.982605 22 C 4.477658 5.648433 6.065568 5.463699 4.270986 23 C 6.409065 7.601728 8.196466 7.757484 6.631766 24 C 6.519625 7.605293 7.969094 7.362835 6.276770 25 C 7.820443 8.817035 9.060650 8.394185 7.386407 26 C 8.935012 9.967866 10.305226 9.708636 8.692774 27 C 10.156701 11.126666 11.373077 10.732994 9.773905 28 C 10.394768 11.263636 11.339572 10.606143 9.728409 29 C 9.460374 10.265137 10.226473 9.421728 8.585556 30 C 8.139181 9.001243 9.030703 8.243694 7.338585 31 C 11.752278 12.573112 12.587744 11.835160 11.010177 32 H 4.711197 4.820895 5.014514 4.970341 4.786033 33 H 4.038455 5.139225 6.064690 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893363 2.680818 37 H 7.262559 8.460763 9.133941 8.766012 7.656204 38 H 8.974792 10.075861 10.551245 10.042969 8.984571 39 H 11.033683 12.027623 12.334362 11.736900 10.766967 40 H 9.877120 10.584392 10.405811 9.537267 8.792073 41 H 7.477813 8.271776 8.187984 7.327407 6.460654 42 H 4.063709 5.011431 5.099785 4.184249 2.939017 43 H 4.395956 5.620863 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719320 3.011774 2.500730 1.397178 27 C 7.205017 5.973160 4.392905 3.766477 2.413976 28 C 7.397023 6.315748 5.203007 4.253064 2.785265 29 C 6.454876 5.534887 4.956618 3.746843 2.414286 30 C 5.092365 4.154118 3.784285 2.471717 1.397916 31 C 8.775005 7.728047 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825941 9.944631 11.274392 33 H 4.644019 5.315296 6.714490 7.299643 8.749060 34 H 3.870529 4.583442 6.219690 6.559721 7.924873 35 H 6.000106 7.053453 9.130947 8.871192 9.900861 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827792 3.478534 1.077196 2.227838 2.931297 38 H 6.191054 4.831545 2.704729 2.735678 2.158688 39 H 8.137435 6.859311 5.045370 4.639825 3.394118 40 H 6.934149 6.174694 5.898709 4.612131 3.394926 41 H 4.461767 3.764197 4.055200 2.659209 2.141463 42 H 2.690030 3.883690 6.084167 5.897229 7.090287 43 H 2.824692 3.557197 5.283774 5.475857 6.797074 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433712 13.669895 13.855807 12.831337 11.510477 33 H 9.619316 10.968806 11.509260 10.800010 9.427963 34 H 8.924521 10.201555 10.579952 9.758801 8.417821 35 H 11.140951 12.162587 12.076055 10.946874 9.806302 36 H 6.237847 7.306337 7.293498 6.203940 4.908269 37 H 2.876027 4.206239 5.250979 5.289531 4.302838 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288242 9.436572 9.547714 8.533199 7.248821 43 H 7.799615 9.052622 9.415956 8.609918 7.284271 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928816 4.153570 0.000000 34 H 11.964320 4.994228 3.572080 0.000000 35 H 13.280465 5.614157 7.027091 4.251232 0.000000 36 H 8.608950 6.639789 5.408614 4.507400 5.821526 37 H 6.581286 10.686171 7.341757 6.964651 10.052448 38 H 4.567735 12.459296 9.360147 8.835100 11.415527 39 H 2.664615 14.568430 11.695916 11.010578 13.124778 40 H 2.667203 13.149470 11.415260 10.275598 11.068294 41 H 4.584696 10.739292 8.978299 7.870157 8.950797 42 H 10.869887 4.577122 3.827890 4.524860 6.133987 43 H 10.791525 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589917 2.204806 0.000000 39 H 8.304154 4.648185 2.447511 0.000000 40 H 6.526453 6.310847 4.945001 4.290606 0.000000 41 H 4.100051 4.783140 4.286676 4.943769 2.473745 42 H 2.673121 7.055218 8.455062 10.365383 8.872118 43 H 3.378780 6.106331 7.748904 9.869349 9.142157 41 42 43 41 H 0.000000 42 H 6.512710 0.000000 43 H 6.771143 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356216 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709452288 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357330370 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3312. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3312 2650. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 598. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2772 97. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000556 -0.000000163 -0.000000352 2 9 -0.000001724 0.000001599 0.000000708 3 9 0.000000260 -0.000000004 0.000000085 4 8 -0.000001151 0.000000004 -0.000000408 5 1 -0.000001216 0.000000377 -0.000000155 6 7 -0.000002143 -0.000000224 -0.000000986 7 7 -0.000001120 -0.000000339 -0.000000721 8 7 -0.000001170 -0.000000435 -0.000000796 9 7 0.000000607 -0.000000173 0.000000068 10 7 0.000003290 -0.000000412 0.000000931 11 6 -0.000001627 -0.000000187 -0.000000827 12 6 -0.000001779 -0.000000338 -0.000001013 13 6 -0.000000651 -0.000000532 -0.000000713 14 6 -0.000000613 -0.000000042 -0.000000265 15 6 -0.000000687 0.000000438 0.000000072 16 6 -0.000001217 0.000000816 0.000000211 17 6 -0.000001237 0.000001179 0.000000532 18 6 -0.000000733 0.000001211 0.000000760 19 6 -0.000000220 0.000000755 0.000000613 20 6 -0.000000243 0.000000428 0.000000242 21 6 -0.000000045 -0.000000135 -0.000000094 22 6 0.000000075 -0.000000078 -0.000000101 23 6 0.000000022 -0.000000197 -0.000000150 24 6 0.000000566 -0.000000216 0.000000041 25 6 0.000001181 -0.000000263 0.000000253 26 6 0.000001185 -0.000000330 0.000000179 27 6 0.000001741 -0.000000355 0.000000360 28 6 0.000002269 -0.000000336 0.000000592 29 6 0.000002247 -0.000000275 0.000000654 30 6 0.000001710 -0.000000212 0.000000486 31 6 0.000002843 -0.000000397 0.000000746 32 1 -0.000001768 -0.000000116 -0.000000789 33 1 -0.000001964 -0.000000379 -0.000001088 34 1 -0.000001579 0.000000825 0.000000095 35 1 -0.000000773 0.000001543 0.000001029 36 1 0.000000374 -0.000000129 0.000000030 37 1 -0.000000109 -0.000000236 -0.000000228 38 1 0.000000782 -0.000000366 -0.000000014 39 1 0.000001744 -0.000000428 0.000000303 40 1 0.000002678 -0.000000247 0.000000833 41 1 0.000001694 -0.000000170 0.000000512 42 1 -0.000000238 -0.000000650 -0.000000650 43 1 -0.000000706 -0.000000812 -0.000000985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003290 RMS 0.000000947 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 103 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 103 DE= -3.82D-11 DEPred=-3.29D-12 R= 1.16D+01 Trust test= 1.16D+01 RLast= 7.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 Eigenvalues --- 0.00105 0.00378 0.00543 0.00637 0.01107 Eigenvalues --- 0.01185 0.01366 0.01519 0.01610 0.01840 Eigenvalues --- 0.01854 0.01879 0.01947 0.02073 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02237 0.02252 0.02255 0.02264 Eigenvalues --- 0.02309 0.02363 0.02473 0.02492 0.02523 Eigenvalues --- 0.02639 0.03563 0.03670 0.04755 0.05378 Eigenvalues --- 0.05566 0.06445 0.06509 0.07052 0.07474 Eigenvalues --- 0.07918 0.08213 0.09275 0.12244 0.12805 Eigenvalues --- 0.15311 0.15676 0.15895 0.15977 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16046 0.16142 Eigenvalues --- 0.16147 0.16693 0.19897 0.21821 0.22054 Eigenvalues --- 0.22674 0.23028 0.23428 0.23605 0.23713 Eigenvalues --- 0.24002 0.24345 0.24844 0.24942 0.25032 Eigenvalues --- 0.25237 0.25782 0.25838 0.26170 0.27030 Eigenvalues --- 0.28292 0.29569 0.33198 0.33824 0.34859 Eigenvalues --- 0.34894 0.35391 0.35502 0.35805 0.35866 Eigenvalues --- 0.35878 0.35920 0.35955 0.36099 0.36255 Eigenvalues --- 0.36372 0.36479 0.37013 0.38449 0.40774 Eigenvalues --- 0.41230 0.41541 0.42281 0.42362 0.42985 Eigenvalues --- 0.43956 0.45114 0.45237 0.46253 0.46551 Eigenvalues --- 0.47030 0.47267 0.47457 0.48498 0.49982 Eigenvalues --- 0.50320 0.52127 0.52376 0.52644 0.53704 Eigenvalues --- 0.54290 0.54677 0.54970 0.56939 0.57258 Eigenvalues --- 0.61058 0.67454 1.28747 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-4.18408542D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04735092D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002557 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91886 -0.00000 0.00000 0.00000 0.00000 2.91886 R19 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 -0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 -0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 -0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 -0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 -0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 -0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 -0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13431 D5 -2.85223 0.00000 0.00000 0.00000 0.00000 -2.85222 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09301 D46 -3.03093 0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90183 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00000 0.00000 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07770 0.00000 0.00000 0.00004 0.00004 -3.07766 D80 0.06458 0.00000 0.00000 0.00004 0.00004 0.06462 D81 0.07531 0.00000 0.00000 0.00004 0.00004 0.07535 D82 -3.06560 0.00000 0.00000 0.00004 0.00004 -3.06556 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 -0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.085283D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233965 5.336064 7.763113 2 9 0 -0.209399 7.358288 1.454099 3 9 0 3.029559 10.099840 4.840815 4 8 0 2.783124 5.893664 5.091162 5 1 0 1.838037 5.707574 5.036009 6 7 0 4.851964 6.240106 1.504169 7 7 0 4.808768 8.241229 2.550053 8 7 0 4.710838 7.232899 3.444445 9 7 0 1.916307 7.709221 8.767770 10 7 0 -0.156710 9.187807 15.911227 11 6 0 4.895029 7.593323 1.406767 12 6 0 4.725916 6.052017 2.801496 13 6 0 4.463368 7.507975 4.834623 14 6 0 2.973941 7.286568 5.178663 15 6 0 2.074390 8.054483 4.161651 16 6 0 1.282075 7.344790 3.260261 17 6 0 0.549358 8.050816 2.323637 18 6 0 0.525409 9.443975 2.303930 19 6 0 1.347049 10.131594 3.171367 20 6 0 2.119888 9.440134 4.055791 21 6 0 2.621982 7.813804 6.505053 22 6 0 2.249853 7.098283 7.625129 23 6 0 1.780201 5.496557 9.376802 24 6 0 1.658574 6.838350 9.749277 25 6 0 1.271825 7.320941 11.080665 26 6 0 1.069429 6.441031 12.146920 27 6 0 0.701847 6.917131 13.391367 28 6 0 0.532261 8.290730 13.584712 29 6 0 0.734569 9.179568 12.524839 30 6 0 1.101591 8.693338 11.284911 31 6 0 0.152073 8.786245 14.868941 32 1 0 4.999128 8.114552 0.469854 33 1 0 4.645930 5.110874 3.316838 34 1 0 1.267079 6.266253 3.226285 35 1 0 -0.180081 9.936465 1.642539 36 1 0 2.637969 8.887359 6.627331 37 1 0 1.614049 4.623523 9.985536 38 1 0 1.201956 5.376804 12.016283 39 1 0 0.547074 6.233943 14.213270 40 1 0 0.602724 10.240432 12.678913 41 1 0 1.259828 9.370013 10.458553 42 1 0 4.745253 8.537389 5.020327 43 1 0 5.057009 6.840052 5.455607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061379 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780624 4.443752 4.555198 0.964812 0.000000 6 N 6.844384 5.183650 5.417741 4.155315 4.673462 7 N 6.499661 5.211784 3.444940 4.008932 4.628675 8 N 5.327643 5.309042 3.604984 2.867283 3.621144 9 N 2.596559 7.624406 4.730261 4.191070 4.235417 10 N 9.324324 14.572525 11.555870 11.686223 11.591437 11 C 7.251180 5.110055 4.642768 4.574249 5.106139 12 C 5.598218 5.280071 4.839558 3.007006 3.667633 13 C 4.273581 5.769324 2.962029 2.344149 3.189728 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515063 3.609878 2.357350 2.456711 2.515620 16 C 5.021628 2.342412 3.625211 2.776890 2.478478 17 C 6.308382 1.345883 4.084861 4.159593 3.808994 18 C 7.042498 2.369018 3.624460 5.046846 4.811231 19 C 6.698347 3.614244 2.370423 4.869083 4.825962 20 C 5.531784 4.065520 1.370758 3.753575 3.869401 21 C 2.805792 5.808300 2.856881 2.389977 2.684933 22 C 1.767684 6.648093 4.167697 2.855954 2.967694 23 C 1.683940 8.378173 6.582271 4.419305 4.346304 24 C 2.555932 8.518781 6.050613 4.884166 4.850335 25 C 3.983919 9.739928 7.053201 6.339976 6.281832 26 C 4.668497 10.808014 8.402866 7.281489 7.189838 27 C 6.043542 11.980123 9.415934 8.618155 8.518565 28 C 6.746619 12.188982 9.271737 9.107837 9.025412 29 C 6.300377 11.259193 8.072057 8.381724 8.327962 30 C 4.995661 10.007293 6.871803 7.002018 6.964618 31 C 8.168894 13.495470 10.515169 10.530642 10.440653 32 H 8.279960 5.354384 5.189015 5.585651 6.052752 33 H 5.063363 5.665235 5.461222 2.689058 3.346023 34 H 4.731060 2.552091 4.517681 2.432074 1.978186 35 H 8.028246 2.585220 4.534032 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142719 7.646037 5.189884 5.071800 38 H 4.376775 10.838723 8.782627 7.122116 7.016995 39 H 6.727282 12.830933 10.437950 9.398328 9.282552 40 H 7.132943 11.617347 8.206405 9.012353 8.971443 41 H 4.948443 9.342690 5.934945 6.573759 6.569000 42 H 4.906926 6.217462 2.327463 3.293061 4.057093 43 H 3.944127 6.634431 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441562 12 C 1.316937 2.205162 1.344653 6.799754 14.336606 13 C 3.584748 2.424092 1.438577 4.690167 12.118503 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179457 2.853111 4.621745 12.013108 16 C 4.128958 3.707500 3.435529 5.555873 12.865215 17 C 4.739475 4.269672 4.386698 6.596370 13.653347 18 C 5.442745 4.455820 4.869030 6.835584 13.626792 19 C 5.496149 3.992869 4.448829 6.124678 12.862973 20 C 4.920893 3.306765 3.458129 5.023968 12.074682 21 C 5.697209 4.539466 3.750746 2.372510 9.903794 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483333 7.956755 6.840788 2.298984 7.750849 24 C 8.862135 7.982520 7.015903 1.337236 6.839944 25 C 10.280802 9.280531 8.375347 2.432201 5.372172 26 C 11.296729 10.455775 9.466784 3.707312 4.818527 27 C 12.609017 11.668510 10.729072 4.845613 3.498969 28 C 12.992475 11.834470 11.018373 5.045460 2.586909 29 C 12.126357 10.815541 10.102168 4.204045 3.501724 30 C 10.758557 9.499753 8.753997 2.822808 4.819816 31 C 14.394059 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861348 16.314734 33 H 2.145550 3.227011 2.126848 6.626832 14.082094 34 H 3.977156 4.111129 3.583501 5.762961 13.094672 35 H 6.245294 5.346589 5.871731 7.753991 14.288334 36 H 6.177095 4.664123 4.143041 2.547604 9.700064 37 H 9.221227 8.864561 7.693167 3.331043 7.686488 38 H 11.161200 10.527276 9.446362 4.062426 5.616076 39 H 13.418396 12.578627 11.588893 5.805576 3.479034 40 H 12.606885 11.148158 10.545012 4.840410 3.483190 41 H 10.143014 8.741481 8.103977 2.459256 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960936 43 H 4.001980 3.235300 2.078205 4.646491 11.916996 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244041 3.200696 1.544597 0.000000 15 C 3.969642 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706989 3.553290 2.558529 1.394249 17 C 4.464841 4.654802 4.681795 3.822807 2.388312 18 C 4.829429 5.421919 5.065573 4.349001 2.789473 19 C 4.705825 5.310036 4.400141 3.843200 2.413313 20 C 4.257869 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522047 3.585307 2.558310 3.597331 23 C 8.810224 7.226370 5.645935 4.717364 5.816127 24 C 8.980095 7.635350 5.698166 4.777196 5.733537 25 C 10.333737 9.060108 7.016693 6.142638 7.003924 26 C 11.459227 10.042817 8.131844 7.273149 8.208391 27 C 12.714977 11.361642 9.365682 8.529208 9.400271 28 C 12.954631 11.784580 9.624467 8.810891 9.551338 29 C 11.976524 10.966121 8.708478 7.909774 8.544229 30 C 10.638512 9.595865 7.369725 6.539951 7.217708 31 C 14.323018 13.191636 10.995853 10.203600 10.903066 32 H 1.077182 3.124939 4.439164 5.192285 4.710315 33 H 3.142129 1.075976 2.843078 3.315959 3.998920 34 H 4.270103 3.491403 3.787466 2.786791 2.173575 35 H 5.594876 6.364033 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906645 2.184959 2.662871 37 H 9.652970 7.958313 6.555196 5.661019 6.775030 38 H 11.450484 9.888706 8.170370 7.317115 8.344240 39 H 13.592614 12.154193 10.243024 9.413916 10.328703 40 H 12.348780 11.493777 9.159901 8.402484 8.915601 41 H 9.914945 9.036226 6.734868 5.929263 6.484219 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672921 4.970163 4.255710 2.982605 22 C 4.477660 5.648436 6.065571 5.463701 4.270987 23 C 6.409070 7.601734 8.196471 7.757488 6.631768 24 C 6.519629 7.605298 7.969099 7.362840 6.276772 25 C 7.820448 8.817041 9.060657 8.394190 7.386410 26 C 8.935027 9.967887 10.305246 9.708650 8.692781 27 C 10.156715 11.126686 11.373097 10.733008 9.773912 28 C 10.394774 11.263643 11.339580 10.606150 9.728413 29 C 9.460369 10.265131 10.226468 9.421727 8.585556 30 C 8.139175 9.001235 9.030696 8.243690 7.338583 31 C 11.752283 12.573120 12.587753 11.835167 11.010181 32 H 4.711198 4.820895 5.014515 4.970343 4.786035 33 H 4.038453 5.139223 6.064688 6.009276 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262564 8.460768 9.133946 8.766016 7.656206 38 H 8.974815 10.075892 10.551275 10.042988 8.984580 39 H 11.033704 12.027652 12.334389 11.736919 10.766976 40 H 9.877109 10.584376 10.405797 9.537259 8.792071 41 H 7.477796 8.271753 8.187962 7.327393 6.460648 42 H 4.063708 5.011430 5.099783 4.184248 2.939016 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547542 1.468014 0.000000 26 C 6.010456 4.719319 3.011774 2.500729 1.397178 27 C 7.205016 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203005 4.253064 2.785264 29 C 6.454879 5.534888 4.956617 3.746843 2.414286 30 C 5.092368 4.154119 3.784283 2.471717 1.397916 31 C 8.775005 7.728047 6.605788 5.681092 4.213312 32 H 6.493450 7.732353 9.825941 9.944631 11.274392 33 H 4.644018 5.315294 6.714486 7.299639 8.749056 34 H 3.870530 4.583444 6.219694 6.559725 7.924878 35 H 6.000108 7.053456 9.130953 8.871198 9.900870 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931295 38 H 6.191049 4.831543 2.704730 2.735677 2.158687 39 H 8.137432 6.859310 5.045370 4.639825 3.394118 40 H 6.934153 6.174696 5.898707 4.612131 3.394926 41 H 4.461772 3.764199 4.055198 2.659209 2.141463 42 H 2.690030 3.883689 6.084165 5.897227 7.090285 43 H 2.824691 3.557195 5.283769 5.475852 6.797069 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381501 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433707 13.669891 13.855809 12.831344 11.510484 33 H 9.619304 10.968795 11.509257 10.800013 9.427967 34 H 8.924536 10.201570 10.579957 9.758795 8.417814 35 H 11.140976 12.162611 12.076066 10.946868 9.806293 36 H 6.237844 7.306336 7.293499 6.203944 4.908274 37 H 2.876026 4.206238 5.250976 5.289527 4.302835 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288228 9.436560 9.547713 8.533210 7.248834 43 H 7.799595 9.052604 9.415952 8.609928 7.284283 31 32 33 34 35 31 C 0.000000 32 H 15.207854 0.000000 33 H 12.928812 4.153570 0.000000 34 H 11.964324 4.994228 3.572078 0.000000 35 H 13.280476 5.614158 7.027090 4.251232 0.000000 36 H 8.608952 6.639791 5.408614 4.507400 5.821527 37 H 6.581282 10.686171 7.341753 6.964656 10.052455 38 H 4.567735 12.459285 9.360129 8.835125 11.415563 39 H 2.664615 14.568423 11.695902 11.010599 13.124812 40 H 2.667203 13.149481 11.415267 10.275586 11.068276 41 H 4.584696 10.739303 8.978309 7.870139 8.950771 42 H 10.869886 4.577122 3.827890 4.524858 6.133985 43 H 10.791521 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589911 2.204809 0.000000 39 H 8.304151 4.648185 2.447511 0.000000 40 H 6.526460 6.310842 4.945002 4.290606 0.000000 41 H 4.100059 4.783136 4.286676 4.943769 2.473746 42 H 2.673122 7.055217 8.455036 10.365363 8.872138 43 H 3.378780 6.106327 7.748870 9.869323 9.142176 41 42 43 41 H 0.000000 42 H 6.512737 0.000000 43 H 6.771170 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356218 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708114541 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7355992633 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 569. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1765 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 569. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2148 1814. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000514 -0.000000125 -0.000000319 2 9 -0.000001748 0.000001566 0.000000675 3 9 0.000000260 -0.000000027 0.000000088 4 8 -0.000001143 0.000000070 -0.000000436 5 1 -0.000001247 0.000000362 -0.000000156 6 7 -0.000002099 -0.000000193 -0.000001007 7 7 -0.000001082 -0.000000323 -0.000000699 8 7 -0.000001172 -0.000000398 -0.000000841 9 7 0.000000601 -0.000000163 0.000000120 10 7 0.000003291 -0.000000422 0.000000910 11 6 -0.000001690 -0.000000239 -0.000000819 12 6 -0.000001794 -0.000000342 -0.000000980 13 6 -0.000000653 -0.000000517 -0.000000718 14 6 -0.000000651 -0.000000064 -0.000000321 15 6 -0.000000660 0.000000373 0.000000097 16 6 -0.000001168 0.000000798 0.000000261 17 6 -0.000001213 0.000001223 0.000000575 18 6 -0.000000757 0.000001200 0.000000743 19 6 -0.000000269 0.000000835 0.000000565 20 6 -0.000000196 0.000000376 0.000000287 21 6 -0.000000044 -0.000000070 -0.000000101 22 6 0.000000019 -0.000000177 -0.000000088 23 6 0.000000005 -0.000000211 -0.000000176 24 6 0.000000634 -0.000000203 0.000000039 25 6 0.000001158 -0.000000256 0.000000219 26 6 0.000001184 -0.000000333 0.000000178 27 6 0.000001719 -0.000000400 0.000000338 28 6 0.000002268 -0.000000340 0.000000594 29 6 0.000002280 -0.000000257 0.000000642 30 6 0.000001719 -0.000000230 0.000000462 31 6 0.000002834 -0.000000364 0.000000809 32 1 -0.000001769 -0.000000116 -0.000000785 33 1 -0.000001956 -0.000000385 -0.000001099 34 1 -0.000001581 0.000000816 0.000000088 35 1 -0.000000764 0.000001545 0.000001039 36 1 0.000000366 -0.000000130 0.000000035 37 1 -0.000000111 -0.000000219 -0.000000250 38 1 0.000000760 -0.000000355 -0.000000008 39 1 0.000001733 -0.000000432 0.000000307 40 1 0.000002686 -0.000000233 0.000000840 41 1 0.000001712 -0.000000168 0.000000524 42 1 -0.000000243 -0.000000651 -0.000000656 43 1 -0.000000704 -0.000000826 -0.000000974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003291 RMS 0.000000947 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 104 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 104 DE= 2.82D-11 DEPred=-4.09D-12 R=-6.90D+00 Trust test=-6.90D+00 RLast= 8.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 Eigenvalues --- 0.00103 0.00371 0.00544 0.00637 0.01110 Eigenvalues --- 0.01188 0.01369 0.01520 0.01610 0.01839 Eigenvalues --- 0.01849 0.01879 0.01956 0.02073 0.02119 Eigenvalues --- 0.02122 0.02157 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02237 0.02253 0.02256 0.02265 Eigenvalues --- 0.02309 0.02364 0.02473 0.02492 0.02524 Eigenvalues --- 0.02639 0.03563 0.03677 0.04748 0.05383 Eigenvalues --- 0.05567 0.06445 0.06522 0.07054 0.07473 Eigenvalues --- 0.07913 0.08213 0.09278 0.12246 0.12806 Eigenvalues --- 0.15295 0.15681 0.15898 0.15979 0.15988 Eigenvalues --- 0.16002 0.16010 0.16025 0.16048 0.16143 Eigenvalues --- 0.16147 0.16695 0.19967 0.21839 0.22055 Eigenvalues --- 0.22680 0.23028 0.23449 0.23605 0.23713 Eigenvalues --- 0.24005 0.24350 0.24843 0.24943 0.25032 Eigenvalues --- 0.25241 0.25786 0.25837 0.26185 0.27033 Eigenvalues --- 0.28288 0.29587 0.33213 0.33811 0.34858 Eigenvalues --- 0.34893 0.35396 0.35502 0.35804 0.35866 Eigenvalues --- 0.35878 0.35922 0.35955 0.36099 0.36255 Eigenvalues --- 0.36373 0.36478 0.37016 0.38435 0.40774 Eigenvalues --- 0.41234 0.41567 0.42264 0.42357 0.42985 Eigenvalues --- 0.43957 0.45074 0.45241 0.46252 0.46541 Eigenvalues --- 0.47036 0.47266 0.47457 0.48501 0.49978 Eigenvalues --- 0.50312 0.52133 0.52353 0.52642 0.53623 Eigenvalues --- 0.54277 0.54673 0.54842 0.56933 0.57242 Eigenvalues --- 0.61061 0.67422 1.28745 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-4.25865861D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02775856D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002744 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 -0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 -0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 -0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 -0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 -0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 -0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 -0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 -0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 -0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 -0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 -0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85222 -0.00000 0.00000 -0.00000 -0.00000 -2.85223 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09301 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90183 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00000 -0.00000 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07766 -0.00000 0.00000 -0.00004 -0.00004 -3.07770 D80 0.06462 -0.00000 0.00000 -0.00004 -0.00004 0.06457 D81 0.07535 -0.00000 0.00000 -0.00004 -0.00004 0.07531 D82 -3.06556 -0.00000 0.00000 -0.00004 -0.00004 -3.06561 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00000 -0.00000 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 -0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.486658D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233981 5.336064 7.763115 2 9 0 -0.209404 7.358267 1.454108 3 9 0 3.029548 10.099841 4.840812 4 8 0 2.783137 5.893664 5.091164 5 1 0 1.838051 5.707569 5.036013 6 7 0 4.851968 6.240117 1.504166 7 7 0 4.808760 8.241240 2.550049 8 7 0 4.710840 7.232909 3.444442 9 7 0 1.916311 7.709220 8.767770 10 7 0 -0.156717 9.187811 15.911223 11 6 0 4.895022 7.593334 1.406763 12 6 0 4.725924 6.052028 2.801494 13 6 0 4.463371 7.507985 4.834620 14 6 0 2.973946 7.286569 5.178664 15 6 0 2.074389 8.054477 4.161653 16 6 0 1.282075 7.344779 3.260266 17 6 0 0.549351 8.050800 2.323643 18 6 0 0.525394 9.443959 2.303935 19 6 0 1.347032 10.131583 3.171369 20 6 0 2.119878 9.440128 4.055791 21 6 0 2.621986 7.813804 6.505054 22 6 0 2.249860 7.098282 7.625131 23 6 0 1.780213 5.496556 9.376804 24 6 0 1.658579 6.838349 9.749277 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069382 6.441028 12.146908 27 6 0 0.701798 6.917129 13.391353 28 6 0 0.532258 8.290733 13.584710 29 6 0 0.734615 9.179573 12.524849 30 6 0 1.101639 8.693342 11.284921 31 6 0 0.152068 8.786248 14.868938 32 1 0 4.999116 8.114563 0.469850 33 1 0 4.645947 5.110884 3.316837 34 1 0 1.267084 6.266242 3.226290 35 1 0 -0.180102 9.936444 1.642547 36 1 0 2.637968 8.887359 6.627330 37 1 0 1.614067 4.623521 9.985538 38 1 0 1.201869 5.376797 12.016262 39 1 0 0.546986 6.233939 14.213247 40 1 0 0.602806 10.240441 12.678931 41 1 0 1.259913 9.370019 10.458572 42 1 0 4.745250 8.537400 5.020324 43 1 0 5.057016 6.840065 5.455604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061374 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443750 4.555198 0.964812 0.000000 6 N 6.844386 5.183652 5.417739 4.155315 4.673462 7 N 6.499662 5.211785 3.444937 4.008931 4.628674 8 N 5.327645 5.309044 3.604982 2.867283 3.621144 9 N 2.596559 7.624401 4.730261 4.191070 4.235416 10 N 9.324326 14.572514 11.555868 11.686224 11.591435 11 C 7.251181 5.110056 4.642765 4.574248 5.106138 12 C 5.598221 5.280073 4.839556 3.007007 3.667634 13 C 4.273583 5.769325 2.962028 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408633 1.950346 15 C 4.515061 3.609878 2.357350 2.456711 2.515619 16 C 5.021625 2.342412 3.625211 2.776889 2.478477 17 C 6.308378 1.345883 4.084860 4.159592 3.808993 18 C 7.042495 2.369018 3.624460 5.046845 4.811230 19 C 6.698345 3.614244 2.370423 4.869083 4.825961 20 C 5.531783 4.065520 1.370758 3.753574 3.869401 21 C 2.805791 5.808299 2.856881 2.389977 2.684933 22 C 1.767684 6.648089 4.167697 2.855955 2.967693 23 C 1.683940 8.378165 6.582271 4.419306 4.346302 24 C 2.555932 8.518774 6.050613 4.884166 4.850334 25 C 3.983919 9.739919 7.053200 6.339976 6.281831 26 C 4.668498 10.807987 8.402869 7.281489 7.189829 27 C 6.043543 11.980096 9.415935 8.618155 8.518557 28 C 6.746620 12.188972 9.271735 9.107838 9.025411 29 C 6.300378 11.259202 8.072052 8.381724 8.327967 30 C 4.995661 10.007305 6.871798 7.002018 6.964625 31 C 8.168895 13.495460 10.515166 10.530642 10.440652 32 H 8.279961 5.354384 5.189011 5.585651 6.052751 33 H 5.063366 5.665238 5.461221 2.689059 3.346024 34 H 4.731057 2.552091 4.517681 2.432074 1.978185 35 H 8.028241 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142712 7.646036 5.189883 5.071797 38 H 4.376776 10.838681 8.782633 7.122116 7.016980 39 H 6.727282 12.830895 10.437953 9.398328 9.282540 40 H 7.132944 11.617369 8.206397 9.012354 8.971452 41 H 4.948444 9.342720 5.934937 6.573761 6.569013 42 H 4.906927 6.217463 2.327462 3.293060 4.057093 43 H 3.944130 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970966 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799755 14.336608 13 C 3.584748 2.424092 1.438577 4.690169 12.118505 14 C 4.257224 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179455 2.853111 4.621743 12.013104 16 C 4.128959 3.707501 3.435530 5.555869 12.865209 17 C 4.739476 4.269672 4.386699 6.596365 13.653338 18 C 5.442745 4.455820 4.869030 6.835579 13.626782 19 C 5.496148 3.992868 4.448829 6.124674 12.862964 20 C 4.920892 3.306763 3.458128 5.023966 12.074677 21 C 5.697208 4.539465 3.750746 2.372510 9.903793 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483336 7.956757 6.840791 2.298984 7.750851 24 C 8.862137 7.982521 7.015906 1.337236 6.839945 25 C 10.280803 9.280531 8.375349 2.432201 5.372172 26 C 11.296737 10.455784 9.466795 3.707313 4.818527 27 C 12.609023 11.668517 10.729082 4.845613 3.498969 28 C 12.992477 11.834469 11.018374 5.045460 2.586909 29 C 12.126353 10.815533 10.102161 4.204043 3.501724 30 C 10.758552 9.499744 8.753989 2.822806 4.819816 31 C 14.394060 13.180927 12.398160 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314732 33 H 2.145550 3.227011 2.126848 6.626835 14.082098 34 H 3.977158 4.111130 3.583503 5.762958 13.094666 35 H 6.245295 5.346590 5.871732 7.753985 14.288321 36 H 6.177095 4.664122 4.143041 2.547604 9.700062 37 H 9.221229 8.864562 7.693170 3.331043 7.686492 38 H 11.161214 10.527293 9.446382 4.062428 5.616076 39 H 13.418407 12.578640 11.588908 5.805577 3.479034 40 H 12.606876 11.148144 10.544998 4.840408 3.483191 41 H 10.143004 8.741464 8.103960 2.459252 5.636616 42 H 4.201460 2.488776 2.046042 4.767823 11.960936 43 H 4.001980 3.235301 2.078205 4.646494 11.917001 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706990 3.553291 2.558529 1.394249 17 C 4.464841 4.654804 4.681796 3.822807 2.388312 18 C 4.829429 5.421920 5.065573 4.349001 2.789473 19 C 4.705823 5.310037 4.400141 3.843200 2.413313 20 C 4.257866 4.454656 3.135557 2.574508 1.390433 21 C 5.586400 4.609421 2.504910 1.470089 2.418535 22 C 6.775696 5.522048 3.585308 2.558310 3.597329 23 C 8.810225 7.226373 5.645938 4.717364 5.816124 24 C 8.980096 7.635352 5.698169 4.777196 5.733534 25 C 10.333737 9.060110 7.016695 6.142638 7.003921 26 C 11.459234 10.042828 8.131858 7.273151 8.208383 27 C 12.714983 11.361651 9.365694 8.529209 9.400262 28 C 12.954631 11.784582 9.624469 8.810890 9.551334 29 C 11.976517 10.966117 8.708469 7.909772 8.544230 30 C 10.638505 9.595860 7.369715 6.539948 7.217710 31 C 14.323017 13.191639 10.995855 10.203600 10.903062 32 H 1.077182 3.124939 4.439164 5.192284 4.710313 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270104 3.491405 3.787467 2.786792 2.173575 35 H 5.594876 6.364035 6.135845 5.428994 3.869163 36 H 5.832934 5.199586 2.906644 2.184959 2.662870 37 H 9.652971 7.958315 6.555198 5.661019 6.775027 38 H 11.450497 9.888724 8.170394 7.317119 8.344228 39 H 13.592624 12.154206 10.243042 9.413919 10.328691 40 H 12.348768 11.493767 9.159885 8.402480 8.915605 41 H 9.914932 9.036213 6.734846 5.929259 6.484228 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541750 4.672920 4.970161 4.255709 2.982605 22 C 4.477657 5.648432 6.065567 5.463699 4.270986 23 C 6.409065 7.601727 8.196465 7.757483 6.631765 24 C 6.519624 7.605292 7.969093 7.362835 6.276770 25 C 7.820442 8.817034 9.060649 8.394184 7.386406 26 C 8.935011 9.967864 10.305224 9.708635 8.692774 27 C 10.156699 11.126664 11.373075 10.732992 9.773904 28 C 10.394768 11.263635 11.339571 10.606142 9.728409 29 C 9.460374 10.265137 10.226473 9.421728 8.585556 30 C 8.139182 9.001243 9.030703 8.243694 7.338584 31 C 11.752277 12.573112 12.587743 11.835159 11.010176 32 H 4.711197 4.820895 5.014514 4.970341 4.786032 33 H 4.038455 5.139225 6.064690 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893363 2.680818 37 H 7.262559 8.460762 9.133940 8.766012 7.656203 38 H 8.974790 10.075859 10.551243 10.042968 8.984570 39 H 11.033682 12.027621 12.334359 11.736899 10.766966 40 H 9.877121 10.584393 10.405812 9.537267 8.792073 41 H 7.477814 8.271778 8.187985 7.327408 6.460655 42 H 4.063709 5.011431 5.099785 4.184249 2.939017 43 H 4.395956 5.620863 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719320 3.011774 2.500730 1.397178 27 C 7.205017 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253065 2.785265 29 C 6.454876 5.534887 4.956619 3.746843 2.414286 30 C 5.092365 4.154118 3.784285 2.471717 1.397916 31 C 8.775004 7.728047 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825941 9.944631 11.274392 33 H 4.644020 5.315296 6.714490 7.299643 8.749060 34 H 3.870529 4.583441 6.219689 6.559721 7.924873 35 H 6.000106 7.053452 9.130946 8.871191 9.900860 36 H 1.080614 2.084953 4.448921 3.860596 4.914488 37 H 4.827792 3.478534 1.077196 2.227838 2.931297 38 H 6.191054 4.831546 2.704729 2.735678 2.158688 39 H 8.137435 6.859311 5.045370 4.639825 3.394119 40 H 6.934149 6.174694 5.898709 4.612131 3.394926 41 H 4.461766 3.764197 4.055200 2.659209 2.141463 42 H 2.690030 3.883690 6.084168 5.897229 7.090287 43 H 2.824692 3.557197 5.283774 5.475858 6.797074 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433712 13.669895 13.855807 12.831336 11.510477 33 H 9.619317 10.968806 11.509261 10.800010 9.427963 34 H 8.924520 10.201554 10.579952 9.758801 8.417822 35 H 11.140949 12.162585 12.076054 10.946874 9.806302 36 H 6.237847 7.306338 7.293497 6.203939 4.908269 37 H 2.876027 4.206239 5.250979 5.289531 4.302839 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288244 9.436573 9.547714 8.533198 7.248820 43 H 7.799616 9.052624 9.415957 8.609917 7.284270 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928816 4.153570 0.000000 34 H 11.964319 4.994228 3.572081 0.000000 35 H 13.280464 5.614157 7.027092 4.251232 0.000000 36 H 8.608950 6.639789 5.408614 4.507400 5.821526 37 H 6.581286 10.686171 7.341757 6.964651 10.052448 38 H 4.567735 12.459296 9.360148 8.835098 11.415524 39 H 2.664615 14.568430 11.695918 11.010577 13.124775 40 H 2.667203 13.149470 11.415259 10.275599 11.068295 41 H 4.584696 10.739291 8.978298 7.870158 8.950798 42 H 10.869887 4.577123 3.827890 4.524860 6.133987 43 H 10.791525 5.146400 2.780893 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589918 2.204806 0.000000 39 H 8.304155 4.648186 2.447511 0.000000 40 H 6.526453 6.310848 4.945001 4.290606 0.000000 41 H 4.100050 4.783140 4.286676 4.943769 2.473745 42 H 2.673121 7.055219 8.455064 10.365384 8.872116 43 H 3.378780 6.106331 7.748907 9.869351 9.142155 41 42 43 41 H 0.000000 42 H 6.512708 0.000000 43 H 6.771141 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356216 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709518207 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357396291 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2296 1627. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1987 721. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000559 -0.000000169 -0.000000359 2 9 -0.000001725 0.000001601 0.000000708 3 9 0.000000253 -0.000000008 0.000000079 4 8 -0.000001152 -0.000000003 -0.000000407 5 1 -0.000001213 0.000000380 -0.000000155 6 7 -0.000002148 -0.000000228 -0.000000977 7 7 -0.000001127 -0.000000333 -0.000000725 8 7 -0.000001168 -0.000000436 -0.000000788 9 7 0.000000602 -0.000000180 0.000000078 10 7 0.000003289 -0.000000410 0.000000935 11 6 -0.000001619 -0.000000188 -0.000000823 12 6 -0.000001778 -0.000000342 -0.000001029 13 6 -0.000000648 -0.000000529 -0.000000714 14 6 -0.000000613 -0.000000048 -0.000000257 15 6 -0.000000686 0.000000468 0.000000070 16 6 -0.000001220 0.000000810 0.000000211 17 6 -0.000001245 0.000001160 0.000000522 18 6 -0.000000734 0.000001217 0.000000756 19 6 -0.000000197 0.000000753 0.000000639 20 6 -0.000000246 0.000000431 0.000000236 21 6 -0.000000045 -0.000000138 -0.000000089 22 6 0.000000083 -0.000000068 -0.000000111 23 6 0.000000023 -0.000000189 -0.000000142 24 6 0.000000561 -0.000000217 0.000000041 25 6 0.000001183 -0.000000267 0.000000254 26 6 0.000001187 -0.000000325 0.000000172 27 6 0.000001744 -0.000000358 0.000000357 28 6 0.000002269 -0.000000333 0.000000591 29 6 0.000002247 -0.000000276 0.000000648 30 6 0.000001709 -0.000000216 0.000000489 31 6 0.000002844 -0.000000399 0.000000745 32 1 -0.000001769 -0.000000115 -0.000000788 33 1 -0.000001965 -0.000000377 -0.000001088 34 1 -0.000001578 0.000000824 0.000000095 35 1 -0.000000778 0.000001545 0.000001022 36 1 0.000000375 -0.000000131 0.000000029 37 1 -0.000000109 -0.000000234 -0.000000228 38 1 0.000000784 -0.000000365 -0.000000013 39 1 0.000001744 -0.000000429 0.000000305 40 1 0.000002677 -0.000000248 0.000000834 41 1 0.000001693 -0.000000170 0.000000512 42 1 -0.000000239 -0.000000650 -0.000000650 43 1 -0.000000706 -0.000000811 -0.000000986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003289 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000074 RMS 0.000000016 Search for a local minimum. Step number 105 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 105 DE= 7.73D-12 DEPred=-4.49D-12 R=-1.72D+00 Trust test=-1.72D+00 RLast= 8.87D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 Eigenvalues --- 0.00105 0.00379 0.00544 0.00636 0.01106 Eigenvalues --- 0.01187 0.01365 0.01522 0.01610 0.01839 Eigenvalues --- 0.01855 0.01879 0.01948 0.02073 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02237 0.02253 0.02255 0.02265 Eigenvalues --- 0.02309 0.02363 0.02474 0.02492 0.02523 Eigenvalues --- 0.02639 0.03562 0.03680 0.04752 0.05391 Eigenvalues --- 0.05567 0.06443 0.06532 0.07052 0.07454 Eigenvalues --- 0.07913 0.08209 0.09277 0.12246 0.12808 Eigenvalues --- 0.15297 0.15679 0.15898 0.15978 0.15988 Eigenvalues --- 0.16002 0.16010 0.16025 0.16047 0.16143 Eigenvalues --- 0.16148 0.16688 0.20007 0.21815 0.22055 Eigenvalues --- 0.22675 0.23028 0.23454 0.23604 0.23712 Eigenvalues --- 0.24010 0.24362 0.24844 0.24942 0.25033 Eigenvalues --- 0.25241 0.25793 0.25838 0.26202 0.27044 Eigenvalues --- 0.28285 0.29583 0.33213 0.33826 0.34856 Eigenvalues --- 0.34894 0.35396 0.35503 0.35803 0.35865 Eigenvalues --- 0.35878 0.35922 0.35955 0.36101 0.36256 Eigenvalues --- 0.36374 0.36480 0.37015 0.38397 0.40779 Eigenvalues --- 0.41233 0.41517 0.42251 0.42364 0.42985 Eigenvalues --- 0.43955 0.45043 0.45237 0.46251 0.46530 Eigenvalues --- 0.47041 0.47266 0.47460 0.48508 0.49977 Eigenvalues --- 0.50305 0.52144 0.52341 0.52641 0.53576 Eigenvalues --- 0.54265 0.54665 0.54746 0.56927 0.57233 Eigenvalues --- 0.61051 0.67358 1.28743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-5.76455236D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04965013D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002967 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91886 -0.00000 0.00000 0.00000 0.00000 2.91886 R19 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 -0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 -0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 -0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 -0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13431 D5 -2.85223 0.00000 0.00000 0.00000 0.00000 -2.85222 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 0.00000 0.00000 3.02519 D19 -0.11895 0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09301 D46 -3.03093 0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90183 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00000 0.00000 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07770 0.00000 0.00000 0.00005 0.00005 -3.07765 D80 0.06457 0.00000 0.00000 0.00005 0.00005 0.06462 D81 0.07531 0.00000 0.00000 0.00005 0.00005 0.07536 D82 -3.06561 0.00000 0.00000 0.00005 0.00005 -3.06556 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 -0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 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 0.000030 0.000004 NO Predicted change in Energy=-5.535002D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233964 5.336064 7.763112 2 9 0 -0.209398 7.358290 1.454099 3 9 0 3.029560 10.099840 4.840815 4 8 0 2.783123 5.893664 5.091162 5 1 0 1.838036 5.707575 5.036009 6 7 0 4.851964 6.240105 1.504169 7 7 0 4.808768 8.241228 2.550053 8 7 0 4.710838 7.232898 3.444445 9 7 0 1.916307 7.709221 8.767770 10 7 0 -0.156709 9.187806 15.911228 11 6 0 4.895029 7.593322 1.406767 12 6 0 4.725915 6.052016 2.801496 13 6 0 4.463368 7.507974 4.834623 14 6 0 2.973941 7.286568 5.178663 15 6 0 2.074391 8.054483 4.161651 16 6 0 1.282075 7.344791 3.260261 17 6 0 0.549358 8.050817 2.323637 18 6 0 0.525411 9.443977 2.303929 19 6 0 1.347051 10.131595 3.171367 20 6 0 2.119889 9.440134 4.055791 21 6 0 2.621982 7.813804 6.505053 22 6 0 2.249852 7.098283 7.625129 23 6 0 1.780200 5.496557 9.376802 24 6 0 1.658573 6.838350 9.749277 25 6 0 1.271825 7.320941 11.080665 26 6 0 1.069433 6.441031 12.146921 27 6 0 0.701851 6.917132 13.391368 28 6 0 0.532261 8.290730 13.584712 29 6 0 0.734566 9.179567 12.524838 30 6 0 1.101588 8.693338 11.284910 31 6 0 0.152074 8.786245 14.868942 32 1 0 4.999129 8.114551 0.469855 33 1 0 4.645929 5.110873 3.316838 34 1 0 1.267078 6.266254 3.226284 35 1 0 -0.180080 9.936467 1.642539 36 1 0 2.637969 8.887359 6.627331 37 1 0 1.614047 4.623523 9.985536 38 1 0 1.201963 5.376804 12.016284 39 1 0 0.547081 6.233944 14.213272 40 1 0 0.602717 10.240432 12.678912 41 1 0 1.259821 9.370013 10.458551 42 1 0 4.745253 8.537388 5.020328 43 1 0 5.057008 6.840051 5.455607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061379 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780625 4.443752 4.555198 0.964812 0.000000 6 N 6.844383 5.183651 5.417741 4.155315 4.673462 7 N 6.499661 5.211784 3.444940 4.008932 4.628675 8 N 5.327643 5.309042 3.604984 2.867283 3.621144 9 N 2.596559 7.624406 4.730261 4.191070 4.235417 10 N 9.324324 14.572525 11.555871 11.686223 11.591437 11 C 7.251180 5.110055 4.642768 4.574249 5.106139 12 C 5.598218 5.280071 4.839558 3.007006 3.667633 13 C 4.273581 5.769324 2.962028 2.344149 3.189728 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515063 3.609878 2.357350 2.456711 2.515620 16 C 5.021629 2.342412 3.625211 2.776890 2.478478 17 C 6.308382 1.345883 4.084861 4.159593 3.808994 18 C 7.042498 2.369018 3.624460 5.046846 4.811231 19 C 6.698348 3.614244 2.370423 4.869083 4.825962 20 C 5.531784 4.065520 1.370758 3.753575 3.869401 21 C 2.805792 5.808300 2.856881 2.389977 2.684933 22 C 1.767684 6.648093 4.167697 2.855954 2.967694 23 C 1.683940 8.378173 6.582271 4.419305 4.346304 24 C 2.555932 8.518781 6.050613 4.884166 4.850335 25 C 3.983919 9.739928 7.053201 6.339976 6.281832 26 C 4.668497 10.808016 8.402866 7.281489 7.189838 27 C 6.043542 11.980125 9.415934 8.618155 8.518566 28 C 6.746619 12.188982 9.271737 9.107837 9.025412 29 C 6.300377 11.259192 8.072057 8.381724 8.327962 30 C 4.995661 10.007292 6.871803 7.002018 6.964618 31 C 8.168894 13.495471 10.515169 10.530642 10.440653 32 H 8.279960 5.354384 5.189015 5.585651 6.052752 33 H 5.063362 5.665235 5.461222 2.689058 3.346022 34 H 4.731060 2.552091 4.517681 2.432074 1.978185 35 H 8.028246 2.585220 4.534033 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142720 7.646037 5.189884 5.071800 38 H 4.376775 10.838726 8.782627 7.122116 7.016997 39 H 6.727282 12.830936 10.437950 9.398327 9.282552 40 H 7.132943 11.617345 8.206405 9.012353 8.971442 41 H 4.948443 9.342687 5.934945 6.573759 6.568999 42 H 4.906926 6.217462 2.327463 3.293061 4.057093 43 H 3.944127 6.634431 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441562 12 C 1.316937 2.205162 1.344653 6.799754 14.336606 13 C 3.584748 2.424092 1.438577 4.690167 12.118503 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179457 2.853111 4.621745 12.013109 16 C 4.128958 3.707501 3.435529 5.555873 12.865216 17 C 4.739475 4.269672 4.386698 6.596370 13.653348 18 C 5.442745 4.455820 4.869030 6.835584 13.626793 19 C 5.496149 3.992869 4.448829 6.124678 12.862974 20 C 4.920893 3.306765 3.458129 5.023968 12.074682 21 C 5.697209 4.539466 3.750746 2.372510 9.903794 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483333 7.956755 6.840788 2.298984 7.750849 24 C 8.862135 7.982520 7.015903 1.337236 6.839944 25 C 10.280801 9.280530 8.375347 2.432201 5.372172 26 C 11.296729 10.455774 9.466783 3.707312 4.818527 27 C 12.609016 11.668509 10.729071 4.845613 3.498969 28 C 12.992475 11.834470 11.018373 5.045460 2.586909 29 C 12.126358 10.815542 10.102169 4.204045 3.501724 30 C 10.758558 9.499754 8.753997 2.822808 4.819816 31 C 14.394059 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861348 16.314734 33 H 2.145550 3.227011 2.126848 6.626832 14.082094 34 H 3.977156 4.111130 3.583501 5.762961 13.094672 35 H 6.245294 5.346589 5.871731 7.753991 14.288335 36 H 6.177095 4.664124 4.143041 2.547604 9.700064 37 H 9.221227 8.864561 7.693167 3.331043 7.686487 38 H 11.161199 10.527274 9.446360 4.062425 5.616076 39 H 13.418396 12.578626 11.588892 5.805576 3.479034 40 H 12.606886 11.148160 10.545013 4.840411 3.483190 41 H 10.143015 8.741483 8.103978 2.459256 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960936 43 H 4.001980 3.235300 2.078205 4.646491 11.916996 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244041 3.200696 1.544597 0.000000 15 C 3.969642 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706989 3.553290 2.558529 1.394249 17 C 4.464841 4.654802 4.681795 3.822807 2.388312 18 C 4.829429 5.421919 5.065573 4.349001 2.789473 19 C 4.705825 5.310036 4.400141 3.843200 2.413313 20 C 4.257869 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522047 3.585307 2.558310 3.597331 23 C 8.810224 7.226370 5.645935 4.717364 5.816127 24 C 8.980095 7.635349 5.698166 4.777195 5.733537 25 C 10.333737 9.060108 7.016693 6.142638 7.003924 26 C 11.459226 10.042816 8.131843 7.273149 8.208392 27 C 12.714977 11.361641 9.365681 8.529208 9.400271 28 C 12.954631 11.784580 9.624467 8.810891 9.551338 29 C 11.976525 10.966122 8.708479 7.909775 8.544229 30 C 10.638512 9.595866 7.369726 6.539951 7.217707 31 C 14.323018 13.191636 10.995853 10.203600 10.903066 32 H 1.077182 3.124939 4.439164 5.192285 4.710315 33 H 3.142129 1.075976 2.843078 3.315959 3.998919 34 H 4.270104 3.491403 3.787466 2.786791 2.173575 35 H 5.594876 6.364033 6.135844 5.428995 3.869163 36 H 5.832936 5.199586 2.906645 2.184959 2.662871 37 H 9.652970 7.958313 6.555196 5.661019 6.775030 38 H 11.450482 9.888704 8.170368 7.317114 8.344241 39 H 13.592613 12.154192 10.243023 9.413916 10.328703 40 H 12.348781 11.493778 9.159903 8.402484 8.915600 41 H 9.914946 9.036227 6.734869 5.929263 6.484218 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672921 4.970163 4.255710 2.982605 22 C 4.477660 5.648436 6.065571 5.463701 4.270988 23 C 6.409070 7.601734 8.196472 7.757488 6.631768 24 C 6.519629 7.605299 7.969100 7.362840 6.276773 25 C 7.820448 8.817042 9.060657 8.394191 7.386410 26 C 8.935028 9.967888 10.305247 9.708651 8.692782 27 C 10.156716 11.126687 11.373098 10.733009 9.773912 28 C 10.394774 11.263644 11.339580 10.606150 9.728414 29 C 9.460368 10.265130 10.226467 9.421726 8.585556 30 C 8.139174 9.001234 9.030695 8.243690 7.338583 31 C 11.752284 12.573121 12.587753 11.835168 11.010182 32 H 4.711198 4.820896 5.014515 4.970343 4.786035 33 H 4.038453 5.139223 6.064688 6.009276 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262564 8.460769 9.133947 8.766016 7.656206 38 H 8.974817 10.075895 10.551277 10.042990 8.984581 39 H 11.033705 12.027654 12.334392 11.736920 10.766977 40 H 9.877107 10.584374 10.405795 9.537258 8.792070 41 H 7.477794 8.271751 8.187960 7.327392 6.460648 42 H 4.063708 5.011430 5.099783 4.184248 2.939016 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547542 1.468014 0.000000 26 C 6.010456 4.719319 3.011773 2.500729 1.397178 27 C 7.205016 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203005 4.253064 2.785264 29 C 6.454879 5.534888 4.956617 3.746843 2.414286 30 C 5.092368 4.154119 3.784283 2.471717 1.397916 31 C 8.775005 7.728047 6.605788 5.681092 4.213312 32 H 6.493450 7.732353 9.825940 9.944630 11.274392 33 H 4.644018 5.315294 6.714485 7.299639 8.749056 34 H 3.870530 4.583444 6.219694 6.559725 7.924878 35 H 6.000108 7.053456 9.130954 8.871199 9.900870 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931295 38 H 6.191049 4.831542 2.704730 2.735677 2.158687 39 H 8.137432 6.859310 5.045370 4.639825 3.394118 40 H 6.934153 6.174696 5.898707 4.612131 3.394926 41 H 4.461772 3.764199 4.055198 2.659209 2.141463 42 H 2.690030 3.883689 6.084165 5.897227 7.090285 43 H 2.824691 3.557195 5.283769 5.475852 6.797069 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433706 13.669890 13.855809 12.831344 11.510484 33 H 9.619304 10.968795 11.509257 10.800014 9.427968 34 H 8.924537 10.201571 10.579957 9.758795 8.417813 35 H 11.140978 12.162613 12.076066 10.946867 9.806292 36 H 6.237844 7.306336 7.293499 6.203944 4.908274 37 H 2.876026 4.206237 5.250975 5.289526 4.302834 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400257 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288227 9.436559 9.547713 8.533211 7.248835 43 H 7.799593 9.052603 9.415952 8.609929 7.284284 31 32 33 34 35 31 C 0.000000 32 H 15.207854 0.000000 33 H 12.928812 4.153570 0.000000 34 H 11.964324 4.994228 3.572078 0.000000 35 H 13.280477 5.614158 7.027090 4.251232 0.000000 36 H 8.608952 6.639791 5.408614 4.507400 5.821527 37 H 6.581282 10.686171 7.341753 6.964656 10.052455 38 H 4.567735 12.459284 9.360127 8.835126 11.415566 39 H 2.664615 14.568422 11.695901 11.010601 13.124815 40 H 2.667203 13.149482 11.415268 10.275584 11.068274 41 H 4.584696 10.739304 8.978310 7.870137 8.950768 42 H 10.869886 4.577122 3.827890 4.524858 6.133985 43 H 10.791520 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589911 2.204810 0.000000 39 H 8.304151 4.648185 2.447511 0.000000 40 H 6.526461 6.310842 4.945002 4.290606 0.000000 41 H 4.100060 4.783135 4.286676 4.943769 2.473746 42 H 2.673122 7.055217 8.455034 10.365362 8.872140 43 H 3.378780 6.106327 7.748867 9.869321 9.142178 41 42 43 41 H 0.000000 42 H 6.512739 0.000000 43 H 6.771172 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356218 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708061580 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7355939673 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 360 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2963 851. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000513 -0.000000123 -0.000000316 2 9 -0.000001749 0.000001565 0.000000675 3 9 0.000000269 -0.000000019 0.000000096 4 8 -0.000001142 0.000000080 -0.000000438 5 1 -0.000001249 0.000000359 -0.000000156 6 7 -0.000002099 -0.000000191 -0.000001010 7 7 -0.000001081 -0.000000325 -0.000000697 8 7 -0.000001171 -0.000000393 -0.000000841 9 7 0.000000602 -0.000000161 0.000000117 10 7 0.000003291 -0.000000423 0.000000906 11 6 -0.000001691 -0.000000243 -0.000000817 12 6 -0.000001793 -0.000000340 -0.000000980 13 6 -0.000000652 -0.000000516 -0.000000721 14 6 -0.000000653 -0.000000064 -0.000000326 15 6 -0.000000663 0.000000357 0.000000095 16 6 -0.000001163 0.000000800 0.000000266 17 6 -0.000001206 0.000001236 0.000000580 18 6 -0.000000760 0.000001194 0.000000744 19 6 -0.000000283 0.000000846 0.000000547 20 6 -0.000000201 0.000000360 0.000000290 21 6 -0.000000044 -0.000000068 -0.000000099 22 6 0.000000015 -0.000000181 -0.000000085 23 6 0.000000006 -0.000000217 -0.000000179 24 6 0.000000640 -0.000000200 0.000000033 25 6 0.000001156 -0.000000255 0.000000219 26 6 0.000001182 -0.000000335 0.000000184 27 6 0.000001716 -0.000000402 0.000000338 28 6 0.000002267 -0.000000340 0.000000597 29 6 0.000002282 -0.000000257 0.000000643 30 6 0.000001720 -0.000000226 0.000000461 31 6 0.000002835 -0.000000363 0.000000811 32 1 -0.000001770 -0.000000116 -0.000000784 33 1 -0.000001955 -0.000000386 -0.000001099 34 1 -0.000001581 0.000000817 0.000000087 35 1 -0.000000759 0.000001544 0.000001042 36 1 0.000000366 -0.000000130 0.000000034 37 1 -0.000000111 -0.000000219 -0.000000250 38 1 0.000000758 -0.000000355 -0.000000008 39 1 0.000001733 -0.000000432 0.000000306 40 1 0.000002687 -0.000000232 0.000000840 41 1 0.000001714 -0.000000168 0.000000524 42 1 -0.000000243 -0.000000652 -0.000000656 43 1 -0.000000705 -0.000000826 -0.000000974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003291 RMS 0.000000947 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 106 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 106 DE= -3.00D-11 DEPred=-5.54D-12 R= 5.42D+00 Trust test= 5.42D+00 RLast= 9.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 Eigenvalues --- 0.00103 0.00371 0.00544 0.00635 0.01108 Eigenvalues --- 0.01191 0.01369 0.01521 0.01611 0.01839 Eigenvalues --- 0.01849 0.01879 0.01958 0.02073 0.02119 Eigenvalues --- 0.02122 0.02157 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02237 0.02253 0.02256 0.02266 Eigenvalues --- 0.02309 0.02364 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03563 0.03688 0.04741 0.05391 Eigenvalues --- 0.05568 0.06444 0.06543 0.07054 0.07449 Eigenvalues --- 0.07912 0.08235 0.09279 0.12239 0.12809 Eigenvalues --- 0.15282 0.15684 0.15901 0.15979 0.15988 Eigenvalues --- 0.16002 0.16010 0.16026 0.16048 0.16143 Eigenvalues --- 0.16148 0.16683 0.20058 0.21825 0.22056 Eigenvalues --- 0.22682 0.23028 0.23466 0.23605 0.23711 Eigenvalues --- 0.24009 0.24360 0.24843 0.24942 0.25034 Eigenvalues --- 0.25243 0.25791 0.25842 0.26214 0.27043 Eigenvalues --- 0.28277 0.29602 0.33208 0.33787 0.34859 Eigenvalues --- 0.34893 0.35402 0.35502 0.35803 0.35866 Eigenvalues --- 0.35879 0.35924 0.35955 0.36101 0.36257 Eigenvalues --- 0.36375 0.36476 0.37013 0.38395 0.40767 Eigenvalues --- 0.41237 0.41545 0.42243 0.42367 0.42986 Eigenvalues --- 0.43961 0.45021 0.45244 0.46250 0.46524 Eigenvalues --- 0.47043 0.47266 0.47458 0.48506 0.49971 Eigenvalues --- 0.50292 0.52173 0.52325 0.52638 0.53564 Eigenvalues --- 0.54255 0.54635 0.54713 0.56927 0.57228 Eigenvalues --- 0.61057 0.67315 1.28745 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-6.07984533D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02731921D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003293 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 -0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 -0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 -0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 -0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 -0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 -0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 -0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 -0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 -0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 -0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 -0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 -0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 -0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85222 -0.00000 0.00000 0.00000 0.00000 -2.85222 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02519 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09301 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90183 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00001 -0.00001 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07765 -0.00000 0.00000 -0.00005 -0.00005 -3.07770 D80 0.06462 -0.00000 0.00000 -0.00005 -0.00005 0.06457 D81 0.07536 -0.00000 0.00000 -0.00005 -0.00005 0.07530 D82 -3.06556 -0.00000 0.00000 -0.00005 -0.00005 -3.06561 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00001 -0.00001 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 -0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-6.432204D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233982 5.336064 7.763116 2 9 0 -0.209405 7.358264 1.454110 3 9 0 3.029546 10.099841 4.840812 4 8 0 2.783139 5.893664 5.091164 5 1 0 1.838052 5.707568 5.036013 6 7 0 4.851968 6.240118 1.504166 7 7 0 4.808760 8.241242 2.550048 8 7 0 4.710841 7.232911 3.444441 9 7 0 1.916312 7.709220 8.767770 10 7 0 -0.156718 9.187811 15.911222 11 6 0 4.895022 7.593336 1.406762 12 6 0 4.725925 6.052029 2.801493 13 6 0 4.463372 7.507986 4.834620 14 6 0 2.973947 7.286569 5.178664 15 6 0 2.074388 8.054477 4.161653 16 6 0 1.282075 7.344778 3.260266 17 6 0 0.549349 8.050798 2.323644 18 6 0 0.525392 9.443957 2.303936 19 6 0 1.347030 10.131582 3.171369 20 6 0 2.119877 9.440128 4.055791 21 6 0 2.621987 7.813804 6.505054 22 6 0 2.249861 7.098282 7.625131 23 6 0 1.780214 5.496556 9.376804 24 6 0 1.658580 6.838349 9.749277 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069376 6.441027 12.146906 27 6 0 0.701792 6.917129 13.391352 28 6 0 0.532258 8.290733 13.584709 29 6 0 0.734621 9.179573 12.524850 30 6 0 1.101645 8.693343 11.284922 31 6 0 0.152067 8.786249 14.868937 32 1 0 4.999115 8.114564 0.469850 33 1 0 4.645949 5.110886 3.316836 34 1 0 1.267085 6.266240 3.226291 35 1 0 -0.180105 9.936441 1.642548 36 1 0 2.637968 8.887359 6.627330 37 1 0 1.614069 4.623521 9.985538 38 1 0 1.201858 5.376796 12.016259 39 1 0 0.546975 6.233938 14.213244 40 1 0 0.602816 10.240442 12.678933 41 1 0 1.259923 9.370020 10.458574 42 1 0 4.745250 8.537402 5.020324 43 1 0 5.057018 6.840067 5.455603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061374 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443750 4.555198 0.964812 0.000000 6 N 6.844386 5.183653 5.417738 4.155315 4.673462 7 N 6.499662 5.211785 3.444936 4.008931 4.628674 8 N 5.327645 5.309044 3.604981 2.867283 3.621144 9 N 2.596559 7.624400 4.730261 4.191070 4.235416 10 N 9.324326 14.572513 11.555867 11.686224 11.591435 11 C 7.251182 5.110056 4.642764 4.574248 5.106138 12 C 5.598221 5.280074 4.839556 3.007007 3.667634 13 C 4.273583 5.769325 2.962028 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408633 1.950346 15 C 4.515060 3.609878 2.357350 2.456711 2.515619 16 C 5.021625 2.342412 3.625211 2.776889 2.478477 17 C 6.308377 1.345883 4.084860 4.159592 3.808993 18 C 7.042494 2.369018 3.624460 5.046845 4.811230 19 C 6.698344 3.614244 2.370423 4.869083 4.825961 20 C 5.531782 4.065520 1.370758 3.753574 3.869401 21 C 2.805791 5.808299 2.856881 2.389977 2.684933 22 C 1.767684 6.648089 4.167697 2.855955 2.967693 23 C 1.683940 8.378164 6.582271 4.419306 4.346302 24 C 2.555932 8.518773 6.050613 4.884166 4.850334 25 C 3.983919 9.739918 7.053200 6.339976 6.281830 26 C 4.668498 10.807983 8.402869 7.281489 7.189828 27 C 6.043543 11.980093 9.415935 8.618155 8.518556 28 C 6.746620 12.188971 9.271735 9.107838 9.025411 29 C 6.300378 11.259202 8.072052 8.381725 8.327968 30 C 4.995661 10.007305 6.871798 7.002019 6.964626 31 C 8.168895 13.495459 10.515166 10.530643 10.440652 32 H 8.279961 5.354385 5.189010 5.585651 6.052751 33 H 5.063367 5.665238 5.461221 2.689060 3.346024 34 H 4.731057 2.552091 4.517681 2.432074 1.978184 35 H 8.028240 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142711 7.646036 5.189883 5.071797 38 H 4.376776 10.838676 8.782633 7.122116 7.016978 39 H 6.727283 12.830890 10.437953 9.398328 9.282538 40 H 7.132944 11.617371 8.206396 9.012354 8.971454 41 H 4.948444 9.342723 5.934936 6.573761 6.569015 42 H 4.906928 6.217464 2.327462 3.293060 4.057093 43 H 3.944131 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970966 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799755 14.336608 13 C 3.584748 2.424092 1.438577 4.690169 12.118505 14 C 4.257224 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179455 2.853111 4.621743 12.013104 16 C 4.128959 3.707501 3.435530 5.555869 12.865208 17 C 4.739476 4.269672 4.386700 6.596364 13.653337 18 C 5.442746 4.455820 4.869031 6.835578 13.626780 19 C 5.496149 3.992868 4.448829 6.124673 12.862963 20 C 4.920892 3.306763 3.458128 5.023965 12.074676 21 C 5.697208 4.539465 3.750746 2.372510 9.903792 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483336 7.956757 6.840792 2.298984 7.750851 24 C 8.862137 7.982521 7.015906 1.337236 6.839945 25 C 10.280803 9.280531 8.375349 2.432201 5.372172 26 C 11.296738 10.455785 9.466797 3.707313 4.818527 27 C 12.609024 11.668518 10.729083 4.845613 3.498969 28 C 12.992477 11.834469 11.018375 5.045460 2.586909 29 C 12.126352 10.815532 10.102160 4.204043 3.501724 30 C 10.758552 9.499743 8.753988 2.822806 4.819816 31 C 14.394060 13.180927 12.398161 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314731 33 H 2.145550 3.227011 2.126848 6.626835 14.082098 34 H 3.977158 4.111130 3.583503 5.762958 13.094666 35 H 6.245295 5.346590 5.871733 7.753984 14.288319 36 H 6.177094 4.664122 4.143040 2.547604 9.700062 37 H 9.221229 8.864562 7.693170 3.331043 7.686492 38 H 11.161216 10.527295 9.446385 4.062429 5.616076 39 H 13.418408 12.578641 11.588910 5.805577 3.479034 40 H 12.606875 11.148142 10.544997 4.840408 3.483191 41 H 10.143003 8.741462 8.103958 2.459252 5.636616 42 H 4.201460 2.488776 2.046042 4.767823 11.960936 43 H 4.001979 3.235301 2.078205 4.646495 11.917001 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706990 3.553291 2.558529 1.394249 17 C 4.464842 4.654804 4.681796 3.822807 2.388312 18 C 4.829429 5.421920 5.065573 4.349001 2.789473 19 C 4.705824 5.310037 4.400141 3.843200 2.413313 20 C 4.257866 4.454656 3.135557 2.574508 1.390433 21 C 5.586400 4.609422 2.504910 1.470089 2.418535 22 C 6.775696 5.522048 3.585309 2.558310 3.597329 23 C 8.810226 7.226374 5.645939 4.717364 5.816124 24 C 8.980096 7.635353 5.698169 4.777196 5.733534 25 C 10.333737 9.060111 7.016696 6.142638 7.003920 26 C 11.459235 10.042829 8.131860 7.273151 8.208382 27 C 12.714984 11.361652 9.365696 8.529209 9.400261 28 C 12.954631 11.784583 9.624470 8.810890 9.551333 29 C 11.976516 10.966116 8.708468 7.909772 8.544230 30 C 10.638504 9.595859 7.369714 6.539948 7.217710 31 C 14.323017 13.191639 10.995855 10.203600 10.903061 32 H 1.077182 3.124939 4.439164 5.192284 4.710313 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270104 3.491406 3.787467 2.786792 2.173575 35 H 5.594877 6.364035 6.135845 5.428994 3.869163 36 H 5.832934 5.199586 2.906644 2.184959 2.662870 37 H 9.652971 7.958316 6.555199 5.661019 6.775027 38 H 11.450499 9.888726 8.170397 7.317120 8.344227 39 H 13.592625 12.154208 10.243044 9.413919 10.328690 40 H 12.348766 11.493766 9.159883 8.402480 8.915606 41 H 9.914931 9.036212 6.734844 5.929258 6.484229 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541750 4.672919 4.970161 4.255709 2.982604 22 C 4.477657 5.648432 6.065567 5.463699 4.270986 23 C 6.409064 7.601726 8.196464 7.757483 6.631765 24 C 6.519624 7.605291 7.969092 7.362834 6.276769 25 C 7.820441 8.817033 9.060648 8.394183 7.386406 26 C 8.935008 9.967861 10.305221 9.708633 8.692773 27 C 10.156697 11.126661 11.373072 10.732990 9.773903 28 C 10.394767 11.263634 11.339569 10.606141 9.728408 29 C 9.460374 10.265137 10.226473 9.421728 8.585556 30 C 8.139182 9.001244 9.030704 8.243694 7.338584 31 C 11.752276 12.573110 12.587741 11.835158 11.010175 32 H 4.711197 4.820895 5.014514 4.970341 4.786032 33 H 4.038456 5.139226 6.064690 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893363 2.680818 37 H 7.262558 8.460761 9.133939 8.766011 7.656203 38 H 8.974787 10.075854 10.551239 10.042965 8.984569 39 H 11.033679 12.027617 12.334355 11.736896 10.766964 40 H 9.877122 10.584394 10.405813 9.537268 8.792073 41 H 7.477816 8.271780 8.187987 7.327409 6.460655 42 H 4.063710 5.011431 5.099785 4.184249 2.939017 43 H 4.395956 5.620864 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719320 3.011774 2.500730 1.397178 27 C 7.205017 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253065 2.785265 29 C 6.454876 5.534887 4.956619 3.746843 2.414286 30 C 5.092364 4.154118 3.784285 2.471717 1.397916 31 C 8.775004 7.728047 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825941 9.944631 11.274392 33 H 4.644020 5.315297 6.714491 7.299644 8.749061 34 H 3.870529 4.583441 6.219689 6.559720 7.924872 35 H 6.000106 7.053451 9.130945 8.871189 9.900858 36 H 1.080614 2.084953 4.448921 3.860596 4.914488 37 H 4.827792 3.478534 1.077196 2.227838 2.931297 38 H 6.191055 4.831546 2.704729 2.735679 2.158688 39 H 8.137435 6.859311 5.045370 4.639825 3.394119 40 H 6.934148 6.174694 5.898709 4.612131 3.394926 41 H 4.461766 3.764196 4.055201 2.659209 2.141463 42 H 2.690030 3.883690 6.084168 5.897230 7.090287 43 H 2.824692 3.557197 5.283775 5.475858 6.797075 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433713 13.669896 13.855807 12.831336 11.510476 33 H 9.619318 10.968808 11.509261 10.800010 9.427963 34 H 8.924517 10.201552 10.579951 9.758802 8.417822 35 H 11.140945 12.162581 12.076052 10.946874 9.806302 36 H 6.237847 7.306338 7.293497 6.203939 4.908268 37 H 2.876027 4.206239 5.250980 5.289531 4.302839 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288245 9.436575 9.547714 8.533196 7.248819 43 H 7.799619 9.052626 9.415957 8.609916 7.284269 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928817 4.153570 0.000000 34 H 11.964319 4.994228 3.572081 0.000000 35 H 13.280462 5.614158 7.027092 4.251232 0.000000 36 H 8.608950 6.639788 5.408614 4.507400 5.821526 37 H 6.581287 10.686171 7.341758 6.964650 10.052446 38 H 4.567735 12.459298 9.360151 8.835095 11.415519 39 H 2.664615 14.568431 11.695920 11.010574 13.124770 40 H 2.667203 13.149468 11.415258 10.275601 11.068296 41 H 4.584696 10.739290 8.978297 7.870160 8.950801 42 H 10.869887 4.577123 3.827890 4.524860 6.133987 43 H 10.791526 5.146400 2.780893 4.434264 7.180138 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589918 2.204806 0.000000 39 H 8.304155 4.648186 2.447511 0.000000 40 H 6.526452 6.310848 4.945001 4.290606 0.000000 41 H 4.100049 4.783141 4.286676 4.943769 2.473745 42 H 2.673121 7.055219 8.455068 10.365387 8.872114 43 H 3.378780 6.106332 7.748911 9.869354 9.142153 41 42 43 41 H 0.000000 42 H 6.512705 0.000000 43 H 6.771138 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356215 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709647417 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357525503 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= 0.000049 -0.000028 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2293. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2158 418. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2293. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 2431 2207. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000566 -0.000000176 -0.000000367 2 9 -0.000001724 0.000001604 0.000000713 3 9 0.000000248 -0.000000008 0.000000077 4 8 -0.000001154 -0.000000009 -0.000000407 5 1 -0.000001209 0.000000382 -0.000000153 6 7 -0.000002157 -0.000000234 -0.000000968 7 7 -0.000001138 -0.000000329 -0.000000728 8 7 -0.000001164 -0.000000438 -0.000000780 9 7 0.000000599 -0.000000185 0.000000082 10 7 0.000003287 -0.000000410 0.000000939 11 6 -0.000001605 -0.000000184 -0.000000821 12 6 -0.000001777 -0.000000346 -0.000001042 13 6 -0.000000644 -0.000000527 -0.000000717 14 6 -0.000000611 -0.000000057 -0.000000245 15 6 -0.000000688 0.000000494 0.000000062 16 6 -0.000001226 0.000000805 0.000000207 17 6 -0.000001252 0.000001146 0.000000512 18 6 -0.000000733 0.000001223 0.000000754 19 6 -0.000000181 0.000000743 0.000000657 20 6 -0.000000247 0.000000437 0.000000229 21 6 -0.000000045 -0.000000143 -0.000000082 22 6 0.000000094 -0.000000054 -0.000000118 23 6 0.000000026 -0.000000182 -0.000000132 24 6 0.000000554 -0.000000218 0.000000037 25 6 0.000001185 -0.000000272 0.000000257 26 6 0.000001188 -0.000000322 0.000000169 27 6 0.000001748 -0.000000360 0.000000356 28 6 0.000002268 -0.000000332 0.000000591 29 6 0.000002245 -0.000000276 0.000000644 30 6 0.000001707 -0.000000216 0.000000493 31 6 0.000002847 -0.000000398 0.000000741 32 1 -0.000001769 -0.000000115 -0.000000787 33 1 -0.000001965 -0.000000376 -0.000001087 34 1 -0.000001577 0.000000823 0.000000097 35 1 -0.000000781 0.000001547 0.000001018 36 1 0.000000375 -0.000000132 0.000000027 37 1 -0.000000108 -0.000000233 -0.000000227 38 1 0.000000786 -0.000000365 -0.000000014 39 1 0.000001745 -0.000000428 0.000000306 40 1 0.000002676 -0.000000249 0.000000834 41 1 0.000001691 -0.000000171 0.000000511 42 1 -0.000000240 -0.000000649 -0.000000650 43 1 -0.000000707 -0.000000809 -0.000000986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003287 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000020 Search for a local minimum. Step number 107 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 107 DE= 1.18D-11 DEPred=-6.43D-12 R=-1.84D+00 Trust test=-1.84D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00105 0.00380 0.00544 0.00636 0.01105 Eigenvalues --- 0.01189 0.01365 0.01523 0.01611 0.01840 Eigenvalues --- 0.01856 0.01880 0.01948 0.02073 0.02119 Eigenvalues --- 0.02122 0.02160 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02255 0.02265 Eigenvalues --- 0.02309 0.02363 0.02474 0.02492 0.02523 Eigenvalues --- 0.02638 0.03563 0.03687 0.04745 0.05394 Eigenvalues --- 0.05567 0.06442 0.06549 0.07051 0.07443 Eigenvalues --- 0.07915 0.08241 0.09277 0.12243 0.12810 Eigenvalues --- 0.15288 0.15679 0.15900 0.15977 0.15988 Eigenvalues --- 0.16002 0.16010 0.16026 0.16047 0.16143 Eigenvalues --- 0.16148 0.16677 0.20070 0.21802 0.22056 Eigenvalues --- 0.22677 0.23028 0.23467 0.23603 0.23710 Eigenvalues --- 0.24010 0.24368 0.24844 0.24942 0.25034 Eigenvalues --- 0.25242 0.25796 0.25844 0.26224 0.27052 Eigenvalues --- 0.28272 0.29593 0.33208 0.33775 0.34856 Eigenvalues --- 0.34893 0.35399 0.35503 0.35802 0.35865 Eigenvalues --- 0.35879 0.35924 0.35955 0.36101 0.36258 Eigenvalues --- 0.36375 0.36476 0.37006 0.38363 0.40764 Eigenvalues --- 0.41233 0.41497 0.42233 0.42374 0.42985 Eigenvalues --- 0.43957 0.45004 0.45239 0.46249 0.46516 Eigenvalues --- 0.47043 0.47266 0.47457 0.48512 0.49969 Eigenvalues --- 0.50288 0.52192 0.52321 0.52633 0.53561 Eigenvalues --- 0.54245 0.54587 0.54695 0.56923 0.57224 Eigenvalues --- 0.61049 0.67238 1.28742 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-8.64054891D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.05475307D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003573 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 -0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 -0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91886 -0.00000 0.00000 0.00000 0.00000 2.91886 R19 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 -0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 -0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 -0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 -0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 -0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 -0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13431 D5 -2.85222 0.00000 0.00000 0.00000 0.00000 -2.85222 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 0.00000 0.00000 3.02519 D19 -0.11895 0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09302 D46 -3.03093 0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90183 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00001 0.00001 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07770 0.00000 0.00000 0.00006 0.00006 -3.07765 D80 0.06457 0.00000 0.00000 0.00006 0.00006 0.06462 D81 0.07530 0.00000 0.00000 0.00006 0.00006 0.07536 D82 -3.06561 0.00000 0.00000 0.00006 0.00006 -3.06555 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00001 0.00001 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 -0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-8.096997D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233962 5.336064 7.763112 2 9 0 -0.209398 7.358292 1.454098 3 9 0 3.029562 10.099840 4.840816 4 8 0 2.783122 5.893664 5.091162 5 1 0 1.838034 5.707575 5.036008 6 7 0 4.851963 6.240104 1.504169 7 7 0 4.808769 8.241227 2.550053 8 7 0 4.710838 7.232897 3.444445 9 7 0 1.916307 7.709221 8.767770 10 7 0 -0.156709 9.187806 15.911228 11 6 0 4.895030 7.593321 1.406767 12 6 0 4.725914 6.052015 2.801496 13 6 0 4.463368 7.507973 4.834623 14 6 0 2.973940 7.286568 5.178663 15 6 0 2.074391 8.054483 4.161651 16 6 0 1.282075 7.344792 3.260260 17 6 0 0.549358 8.050819 2.323637 18 6 0 0.525412 9.443978 2.303929 19 6 0 1.347053 10.131596 3.171367 20 6 0 2.119890 9.440134 4.055791 21 6 0 2.621982 7.813803 6.505053 22 6 0 2.249851 7.098283 7.625129 23 6 0 1.780199 5.496557 9.376802 24 6 0 1.658573 6.838350 9.749277 25 6 0 1.271825 7.320941 11.080665 26 6 0 1.069437 6.441032 12.146922 27 6 0 0.701856 6.917132 13.391369 28 6 0 0.532261 8.290730 13.584712 29 6 0 0.734561 9.179567 12.524837 30 6 0 1.101583 8.693338 11.284909 31 6 0 0.152074 8.786244 14.868942 32 1 0 4.999130 8.114550 0.469855 33 1 0 4.645928 5.110872 3.316838 34 1 0 1.267077 6.266255 3.226284 35 1 0 -0.180078 9.936469 1.642539 36 1 0 2.637970 8.887358 6.627331 37 1 0 1.614045 4.623523 9.985535 38 1 0 1.201972 5.376805 12.016286 39 1 0 0.547090 6.233944 14.213274 40 1 0 0.602709 10.240431 12.678910 41 1 0 1.259813 9.370012 10.458549 42 1 0 4.745253 8.537387 5.020328 43 1 0 5.057007 6.840050 5.455608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061379 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932398 4.220820 0.000000 5 H 2.780625 4.443752 4.555198 0.964812 0.000000 6 N 6.844383 5.183651 5.417741 4.155315 4.673462 7 N 6.499661 5.211785 3.444940 4.008932 4.628675 8 N 5.327643 5.309042 3.604983 2.867283 3.621144 9 N 2.596559 7.624406 4.730261 4.191070 4.235417 10 N 9.324324 14.572525 11.555871 11.686223 11.591437 11 C 7.251180 5.110055 4.642768 4.574249 5.106139 12 C 5.598218 5.280071 4.839558 3.007006 3.667633 13 C 4.273580 5.769324 2.962028 2.344149 3.189728 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515063 3.609878 2.357350 2.456711 2.515620 16 C 5.021629 2.342412 3.625211 2.776890 2.478478 17 C 6.308382 1.345883 4.084861 4.159593 3.808994 18 C 7.042499 2.369018 3.624460 5.046846 4.811231 19 C 6.698348 3.614244 2.370423 4.869083 4.825962 20 C 5.531784 4.065521 1.370758 3.753575 3.869401 21 C 2.805792 5.808300 2.856881 2.389977 2.684933 22 C 1.767684 6.648093 4.167697 2.855954 2.967694 23 C 1.683940 8.378173 6.582271 4.419305 4.346304 24 C 2.555932 8.518782 6.050613 4.884166 4.850335 25 C 3.983918 9.739928 7.053201 6.339976 6.281832 26 C 4.668497 10.808019 8.402866 7.281489 7.189839 27 C 6.043542 11.980127 9.415934 8.618155 8.518566 28 C 6.746619 12.188982 9.271738 9.107837 9.025412 29 C 6.300377 11.259190 8.072058 8.381724 8.327961 30 C 4.995660 10.007290 6.871804 7.002017 6.964617 31 C 8.168894 13.495471 10.515169 10.530642 10.440654 32 H 8.279960 5.354385 5.189015 5.585652 6.052752 33 H 5.063362 5.665235 5.461222 2.689058 3.346022 34 H 4.731060 2.552091 4.517681 2.432074 1.978185 35 H 8.028246 2.585220 4.534033 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142720 7.646037 5.189884 5.071800 38 H 4.376775 10.838730 8.782626 7.122115 7.016998 39 H 6.727282 12.830939 10.437950 9.398328 9.282554 40 H 7.132943 11.617342 8.206406 9.012353 8.971441 41 H 4.948443 9.342683 5.934946 6.573759 6.568997 42 H 4.906925 6.217462 2.327463 3.293061 4.057093 43 H 3.944126 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441562 12 C 1.316937 2.205162 1.344653 6.799754 14.336606 13 C 3.584748 2.424092 1.438577 4.690167 12.118503 14 C 4.257225 3.344782 2.455037 3.765490 11.340353 15 C 4.250775 3.179457 2.853111 4.621745 12.013109 16 C 4.128958 3.707501 3.435529 5.555873 12.865216 17 C 4.739475 4.269672 4.386698 6.596370 13.653348 18 C 5.442745 4.455820 4.869030 6.835584 13.626793 19 C 5.496149 3.992869 4.448829 6.124678 12.862974 20 C 4.920893 3.306765 3.458129 5.023968 12.074683 21 C 5.697209 4.539466 3.750746 2.372510 9.903794 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483333 7.956755 6.840788 2.298984 7.750849 24 C 8.862135 7.982520 7.015903 1.337236 6.839944 25 C 10.280801 9.280530 8.375346 2.432201 5.372172 26 C 11.296728 10.455773 9.466782 3.707312 4.818527 27 C 12.609015 11.668508 10.729070 4.845613 3.498969 28 C 12.992475 11.834470 11.018373 5.045460 2.586909 29 C 12.126358 10.815543 10.102170 4.204045 3.501724 30 C 10.758558 9.499755 8.753998 2.822808 4.819816 31 C 14.394059 13.180928 12.398159 6.441801 1.158861 32 H 2.145929 2.092728 3.115864 8.861348 16.314734 33 H 2.145550 3.227011 2.126848 6.626832 14.082093 34 H 3.977156 4.111130 3.583501 5.762961 13.094672 35 H 6.245294 5.346590 5.871731 7.753991 14.288335 36 H 6.177095 4.664124 4.143041 2.547604 9.700064 37 H 9.221227 8.864561 7.693167 3.331043 7.686487 38 H 11.161197 10.527273 9.446358 4.062425 5.616076 39 H 13.418395 12.578625 11.588890 5.805576 3.479034 40 H 12.606887 11.148161 10.545015 4.840411 3.483190 41 H 10.143016 8.741484 8.103980 2.459257 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960936 43 H 4.001980 3.235300 2.078205 4.646491 11.916996 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244041 3.200696 1.544597 0.000000 15 C 3.969642 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706989 3.553290 2.558529 1.394249 17 C 4.464842 4.654802 4.681795 3.822807 2.388312 18 C 4.829429 5.421919 5.065573 4.349001 2.789473 19 C 4.705825 5.310036 4.400141 3.843200 2.413313 20 C 4.257869 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522046 3.585307 2.558310 3.597331 23 C 8.810224 7.226370 5.645935 4.717364 5.816127 24 C 8.980095 7.635349 5.698166 4.777195 5.733537 25 C 10.333737 9.060108 7.016692 6.142638 7.003924 26 C 11.459226 10.042815 8.131841 7.273149 8.208393 27 C 12.714976 11.361640 9.365680 8.529208 9.400272 28 C 12.954631 11.784580 9.624467 8.810891 9.551338 29 C 11.976525 10.966122 8.708480 7.909775 8.544228 30 C 10.638513 9.595866 7.369727 6.539951 7.217707 31 C 14.323018 13.191636 10.995853 10.203600 10.903066 32 H 1.077182 3.124939 4.439164 5.192285 4.710315 33 H 3.142129 1.075976 2.843078 3.315959 3.998919 34 H 4.270104 3.491403 3.787466 2.786791 2.173575 35 H 5.594877 6.364033 6.135844 5.428995 3.869163 36 H 5.832936 5.199586 2.906645 2.184959 2.662871 37 H 9.652970 7.958313 6.555196 5.661019 6.775030 38 H 11.450481 9.888702 8.170365 7.317114 8.344242 39 H 13.592612 12.154190 10.243021 9.413916 10.328704 40 H 12.348782 11.493779 9.159904 8.402484 8.915599 41 H 9.914947 9.036228 6.734872 5.929263 6.484217 42 H 3.737849 3.331765 1.083346 2.174205 2.846757 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672921 4.970163 4.255710 2.982605 22 C 4.477660 5.648436 6.065571 5.463701 4.270988 23 C 6.409070 7.601734 8.196472 7.757488 6.631768 24 C 6.519629 7.605299 7.969100 7.362840 6.276773 25 C 7.820448 8.817042 9.060657 8.394191 7.386410 26 C 8.935030 9.967890 10.305249 9.708652 8.692783 27 C 10.156717 11.126689 11.373100 10.733010 9.773913 28 C 10.394774 11.263644 11.339581 10.606151 9.728414 29 C 9.460367 10.265129 10.226466 9.421726 8.585556 30 C 8.139173 9.001232 9.030694 8.243689 7.338583 31 C 11.752284 12.573121 12.587754 11.835168 11.010182 32 H 4.711198 4.820896 5.014515 4.970343 4.786035 33 H 4.038453 5.139223 6.064688 6.009276 5.066500 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262564 8.460769 9.133947 8.766016 7.656206 38 H 8.974819 10.075898 10.551280 10.042992 8.984582 39 H 11.033707 12.027656 12.334394 11.736922 10.766978 40 H 9.877106 10.584372 10.405793 9.537257 8.792070 41 H 7.477792 8.271748 8.187957 7.327390 6.460647 42 H 4.063708 5.011430 5.099783 4.184248 2.939016 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547542 1.468014 0.000000 26 C 6.010456 4.719318 3.011773 2.500729 1.397178 27 C 7.205015 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203005 4.253064 2.785264 29 C 6.454879 5.534888 4.956616 3.746843 2.414286 30 C 5.092368 4.154119 3.784283 2.471717 1.397916 31 C 8.775005 7.728047 6.605788 5.681092 4.213312 32 H 6.493450 7.732353 9.825941 9.944631 11.274392 33 H 4.644018 5.315294 6.714485 7.299639 8.749056 34 H 3.870530 4.583444 6.219694 6.559725 7.924878 35 H 6.000108 7.053456 9.130954 8.871199 9.900870 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931295 38 H 6.191048 4.831542 2.704730 2.735677 2.158687 39 H 8.137432 6.859310 5.045370 4.639825 3.394118 40 H 6.934154 6.174696 5.898706 4.612131 3.394926 41 H 4.461773 3.764199 4.055198 2.659209 2.141463 42 H 2.690030 3.883689 6.084165 5.897226 7.090285 43 H 2.824691 3.557194 5.283769 5.475852 6.797068 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433706 13.669890 13.855809 12.831345 11.510485 33 H 9.619303 10.968794 11.509256 10.800014 9.427968 34 H 8.924539 10.201572 10.579957 9.758794 8.417812 35 H 11.140980 12.162615 12.076067 10.946866 9.806290 36 H 6.237844 7.306335 7.293499 6.203945 4.908275 37 H 2.876026 4.206237 5.250975 5.289526 4.302834 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400257 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288225 9.436557 9.547713 8.533212 7.248837 43 H 7.799591 9.052601 9.415952 8.609930 7.284285 31 32 33 34 35 31 C 0.000000 32 H 15.207854 0.000000 33 H 12.928812 4.153570 0.000000 34 H 11.964325 4.994229 3.572078 0.000000 35 H 13.280477 5.614158 7.027090 4.251232 0.000000 36 H 8.608952 6.639791 5.408614 4.507400 5.821527 37 H 6.581282 10.686171 7.341753 6.964656 10.052455 38 H 4.567735 12.459283 9.360125 8.835129 11.415570 39 H 2.664615 14.568421 11.695900 11.010603 13.124818 40 H 2.667203 13.149483 11.415269 10.275582 11.068271 41 H 4.584696 10.739306 8.978311 7.870134 8.950765 42 H 10.869886 4.577122 3.827890 4.524859 6.133985 43 H 10.791520 5.146400 2.780895 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589910 2.204810 0.000000 39 H 8.304150 4.648185 2.447512 0.000000 40 H 6.526462 6.310842 4.945002 4.290606 0.000000 41 H 4.100061 4.783135 4.286676 4.943769 2.473746 42 H 2.673122 7.055217 8.455031 10.365360 8.872143 43 H 3.378780 6.106327 7.748864 9.869318 9.142181 41 42 43 41 H 0.000000 42 H 6.512742 0.000000 43 H 6.771176 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356219 0.0584773 0.0557155 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7707969812 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7355847907 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= -0.000053 0.000030 -0.000016 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2143 439. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2480 1691. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000508 -0.000000122 -0.000000313 2 9 -0.000001751 0.000001563 0.000000675 3 9 0.000000275 -0.000000014 0.000000101 4 8 -0.000001142 0.000000089 -0.000000438 5 1 -0.000001252 0.000000356 -0.000000154 6 7 -0.000002100 -0.000000192 -0.000001011 7 7 -0.000001080 -0.000000321 -0.000000692 8 7 -0.000001169 -0.000000387 -0.000000845 9 7 0.000000602 -0.000000159 0.000000119 10 7 0.000003291 -0.000000426 0.000000904 11 6 -0.000001693 -0.000000252 -0.000000810 12 6 -0.000001792 -0.000000339 -0.000000984 13 6 -0.000000650 -0.000000513 -0.000000726 14 6 -0.000000655 -0.000000063 -0.000000336 15 6 -0.000000667 0.000000342 0.000000092 16 6 -0.000001155 0.000000802 0.000000273 17 6 -0.000001200 0.000001246 0.000000585 18 6 -0.000000763 0.000001189 0.000000744 19 6 -0.000000295 0.000000857 0.000000531 20 6 -0.000000205 0.000000347 0.000000296 21 6 -0.000000045 -0.000000063 -0.000000094 22 6 0.000000008 -0.000000187 -0.000000083 23 6 0.000000003 -0.000000221 -0.000000181 24 6 0.000000650 -0.000000198 0.000000026 25 6 0.000001153 -0.000000255 0.000000218 26 6 0.000001181 -0.000000337 0.000000189 27 6 0.000001713 -0.000000405 0.000000336 28 6 0.000002265 -0.000000342 0.000000602 29 6 0.000002286 -0.000000257 0.000000643 30 6 0.000001720 -0.000000222 0.000000460 31 6 0.000002837 -0.000000357 0.000000812 32 1 -0.000001770 -0.000000116 -0.000000783 33 1 -0.000001954 -0.000000386 -0.000001101 34 1 -0.000001580 0.000000819 0.000000085 35 1 -0.000000755 0.000001543 0.000001046 36 1 0.000000365 -0.000000132 0.000000034 37 1 -0.000000112 -0.000000217 -0.000000252 38 1 0.000000755 -0.000000354 -0.000000007 39 1 0.000001731 -0.000000432 0.000000305 40 1 0.000002688 -0.000000230 0.000000840 41 1 0.000001716 -0.000000168 0.000000526 42 1 -0.000000243 -0.000000655 -0.000000656 43 1 -0.000000705 -0.000000828 -0.000000974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003291 RMS 0.000000947 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 0.000000020 Search for a local minimum. Step number 108 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 108 DE= -1.00D-11 DEPred=-8.10D-12 R= 1.24D+00 Trust test= 1.24D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00102 0.00370 0.00543 0.00637 0.01107 Eigenvalues --- 0.01191 0.01368 0.01521 0.01611 0.01839 Eigenvalues --- 0.01849 0.01879 0.01960 0.02073 0.02119 Eigenvalues --- 0.02122 0.02157 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02237 0.02253 0.02256 0.02267 Eigenvalues --- 0.02309 0.02364 0.02474 0.02492 0.02524 Eigenvalues --- 0.02638 0.03564 0.03694 0.04757 0.05397 Eigenvalues --- 0.05568 0.06443 0.06555 0.07051 0.07452 Eigenvalues --- 0.07912 0.08245 0.09279 0.12237 0.12810 Eigenvalues --- 0.15268 0.15685 0.15901 0.15978 0.15988 Eigenvalues --- 0.16002 0.16010 0.16026 0.16049 0.16144 Eigenvalues --- 0.16148 0.16676 0.20100 0.21808 0.22056 Eigenvalues --- 0.22682 0.23028 0.23477 0.23604 0.23708 Eigenvalues --- 0.24011 0.24364 0.24843 0.24942 0.25035 Eigenvalues --- 0.25246 0.25797 0.25845 0.26222 0.27055 Eigenvalues --- 0.28267 0.29616 0.33222 0.33867 0.34860 Eigenvalues --- 0.34892 0.35407 0.35503 0.35802 0.35865 Eigenvalues --- 0.35879 0.35926 0.35955 0.36101 0.36258 Eigenvalues --- 0.36377 0.36479 0.37037 0.38376 0.40758 Eigenvalues --- 0.41229 0.41531 0.42228 0.42372 0.42986 Eigenvalues --- 0.43964 0.44984 0.45246 0.46248 0.46509 Eigenvalues --- 0.47048 0.47266 0.47455 0.48509 0.49968 Eigenvalues --- 0.50285 0.52216 0.52311 0.52639 0.53575 Eigenvalues --- 0.54239 0.54558 0.54695 0.56931 0.57231 Eigenvalues --- 0.61074 0.67358 1.28741 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-8.88496786D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02178808D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004002 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 -0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 -0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 -0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 -0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 -0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 -0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 -0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 -0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 -0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 -0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 -0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00001 0.00001 3.13432 D5 -2.85222 -0.00000 0.00000 0.00000 0.00000 -2.85222 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02519 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09302 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90183 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00001 -0.00001 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07765 -0.00000 0.00000 -0.00006 -0.00006 -3.07771 D80 0.06462 -0.00000 0.00000 -0.00006 -0.00006 0.06456 D81 0.07536 -0.00000 0.00000 -0.00007 -0.00007 0.07530 D82 -3.06555 -0.00000 0.00000 -0.00006 -0.00006 -3.06562 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00001 -0.00001 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 -0.00000 0.00000 0.00001 0.00001 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-9.437354D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233985 5.336063 7.763116 2 9 0 -0.209406 7.358261 1.454111 3 9 0 3.029545 10.099841 4.840811 4 8 0 2.783141 5.893664 5.091164 5 1 0 1.838055 5.707567 5.036013 6 7 0 4.851969 6.240120 1.504165 7 7 0 4.808758 8.241244 2.550048 8 7 0 4.710841 7.232912 3.444441 9 7 0 1.916312 7.709220 8.767770 10 7 0 -0.156719 9.187812 15.911221 11 6 0 4.895021 7.593338 1.406762 12 6 0 4.725926 6.052031 2.801493 13 6 0 4.463373 7.507987 4.834619 14 6 0 2.973948 7.286569 5.178664 15 6 0 2.074388 8.054476 4.161654 16 6 0 1.282075 7.344776 3.260267 17 6 0 0.549348 8.050796 2.323646 18 6 0 0.525389 9.443955 2.303937 19 6 0 1.347027 10.131580 3.171370 20 6 0 2.119875 9.440127 4.055792 21 6 0 2.621988 7.813804 6.505054 22 6 0 2.249862 7.098282 7.625131 23 6 0 1.780216 5.496556 9.376805 24 6 0 1.658580 6.838348 9.749278 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069369 6.441027 12.146904 27 6 0 0.701784 6.917129 13.391349 28 6 0 0.532257 8.290733 13.584709 29 6 0 0.734628 9.179574 12.524851 30 6 0 1.101652 8.693343 11.284924 31 6 0 0.152067 8.786249 14.868937 32 1 0 4.999113 8.114567 0.469849 33 1 0 4.645951 5.110887 3.316836 34 1 0 1.267086 6.266239 3.226292 35 1 0 -0.180108 9.936438 1.642550 36 1 0 2.637968 8.887359 6.627330 37 1 0 1.614071 4.623521 9.985539 38 1 0 1.201845 5.376795 12.016256 39 1 0 0.546962 6.233938 14.213241 40 1 0 0.602829 10.240443 12.678936 41 1 0 1.259936 9.370021 10.458577 42 1 0 4.745250 8.537403 5.020323 43 1 0 5.057019 6.840068 5.455602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061373 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784209 4.932397 4.220820 0.000000 5 H 2.780623 4.443750 4.555198 0.964812 0.000000 6 N 6.844387 5.183654 5.417738 4.155315 4.673462 7 N 6.499663 5.211786 3.444935 4.008931 4.628674 8 N 5.327646 5.309045 3.604981 2.867283 3.621144 9 N 2.596559 7.624399 4.730261 4.191070 4.235416 10 N 9.324326 14.572510 11.555867 11.686224 11.591436 11 C 7.251182 5.110057 4.642763 4.574248 5.106137 12 C 5.598222 5.280074 4.839555 3.007007 3.667634 13 C 4.273584 5.769325 2.962027 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408633 1.950346 15 C 4.515060 3.609878 2.357350 2.456711 2.515619 16 C 5.021624 2.342412 3.625211 2.776889 2.478476 17 C 6.308376 1.345883 4.084860 4.159592 3.808993 18 C 7.042493 2.369018 3.624460 5.046845 4.811230 19 C 6.698344 3.614244 2.370423 4.869083 4.825961 20 C 5.531782 4.065520 1.370758 3.753574 3.869401 21 C 2.805791 5.808298 2.856881 2.389977 2.684933 22 C 1.767684 6.648088 4.167697 2.855955 2.967693 23 C 1.683940 8.378163 6.582271 4.419306 4.346302 24 C 2.555932 8.518771 6.050613 4.884167 4.850334 25 C 3.983919 9.739916 7.053200 6.339976 6.281831 26 C 4.668498 10.807979 8.402869 7.281489 7.189827 27 C 6.043543 11.980088 9.415935 8.618155 8.518556 28 C 6.746621 12.188969 9.271735 9.107838 9.025411 29 C 6.300378 11.259203 8.072051 8.381725 8.327969 30 C 4.995661 10.007307 6.871797 7.002019 6.964627 31 C 8.168895 13.495457 10.515166 10.530643 10.440652 32 H 8.279961 5.354385 5.189009 5.585651 6.052751 33 H 5.063368 5.665239 5.461220 2.689060 3.346025 34 H 4.731056 2.552091 4.517681 2.432074 1.978184 35 H 8.028239 2.585220 4.534032 6.084227 5.785493 36 H 3.750322 6.099826 2.194332 3.367951 3.644617 37 H 2.414782 9.142709 7.646036 5.189883 5.071797 38 H 4.376776 10.838669 8.782634 7.122117 7.016977 39 H 6.727283 12.830884 10.437953 9.398328 9.282537 40 H 7.132944 11.617374 8.206395 9.012354 8.971455 41 H 4.948444 9.342727 5.934935 6.573761 6.569018 42 H 4.906928 6.217464 2.327462 3.293060 4.057093 43 H 3.944132 6.634432 3.887767 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970966 6.878181 6.031094 0.000000 10 N 15.535093 14.285409 13.525361 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799756 14.336609 13 C 3.584748 2.424092 1.438577 4.690169 12.118505 14 C 4.257224 3.344780 2.455037 3.765490 11.340352 15 C 4.250775 3.179455 2.853111 4.621742 12.013103 16 C 4.128959 3.707501 3.435531 5.555868 12.865207 17 C 4.739477 4.269673 4.386700 6.596363 13.653335 18 C 5.442746 4.455821 4.869031 6.835577 13.626778 19 C 5.496149 3.992868 4.448830 6.124672 12.862961 20 C 4.920892 3.306762 3.458128 5.023965 12.074675 21 C 5.697208 4.539465 3.750746 2.372510 9.903792 22 C 6.706238 5.797480 4.853114 1.337956 8.877898 23 C 8.483337 7.956757 6.840792 2.298984 7.750851 24 C 8.862138 7.982521 7.015907 1.337236 6.839945 25 C 10.280804 9.280531 8.375350 2.432201 5.372172 26 C 11.296740 10.455786 9.466799 3.707313 4.818527 27 C 12.609026 11.668519 10.729085 4.845614 3.498969 28 C 12.992477 11.834469 11.018375 5.045459 2.586909 29 C 12.126352 10.815530 10.102159 4.204043 3.501724 30 C 10.758551 9.499742 8.753987 2.822806 4.819816 31 C 14.394061 13.180927 12.398161 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314731 33 H 2.145550 3.227011 2.126848 6.626836 14.082099 34 H 3.977159 4.111131 3.583503 5.762957 13.094665 35 H 6.245296 5.346591 5.871733 7.753983 14.288316 36 H 6.177094 4.664121 4.143040 2.547604 9.700061 37 H 9.221230 8.864563 7.693171 3.331043 7.686493 38 H 11.161218 10.527297 9.446388 4.062429 5.616076 39 H 13.418410 12.578643 11.588913 5.805577 3.479034 40 H 12.606874 11.148139 10.544994 4.840407 3.483191 41 H 10.143001 8.741460 8.103955 2.459252 5.636616 42 H 4.201460 2.488776 2.046042 4.767823 11.960936 43 H 4.001979 3.235301 2.078205 4.646496 11.917002 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969640 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706991 3.553291 2.558529 1.394249 17 C 4.464842 4.654804 4.681796 3.822807 2.388312 18 C 4.829429 5.421921 5.065574 4.349001 2.789473 19 C 4.705823 5.310037 4.400142 3.843200 2.413313 20 C 4.257866 4.454656 3.135557 2.574508 1.390433 21 C 5.586400 4.609422 2.504910 1.470089 2.418535 22 C 6.775696 5.522049 3.585309 2.558310 3.597328 23 C 8.810226 7.226375 5.645939 4.717364 5.816123 24 C 8.980096 7.635353 5.698170 4.777196 5.733533 25 C 10.333737 9.060112 7.016696 6.142638 7.003920 26 C 11.459236 10.042831 8.131862 7.273152 8.208380 27 C 12.714985 11.361654 9.365698 8.529210 9.400260 28 C 12.954631 11.784583 9.624470 8.810890 9.551333 29 C 11.976515 10.966115 8.708467 7.909772 8.544230 30 C 10.638503 9.595859 7.369712 6.539948 7.217711 31 C 14.323017 13.191639 10.995855 10.203599 10.903060 32 H 1.077182 3.124939 4.439164 5.192284 4.710313 33 H 3.142129 1.075976 2.843078 3.315960 3.998921 34 H 4.270105 3.491406 3.787467 2.786792 2.173575 35 H 5.594877 6.364036 6.135845 5.428994 3.869163 36 H 5.832933 5.199586 2.906644 2.184959 2.662870 37 H 9.652971 7.958317 6.555199 5.661019 6.775026 38 H 11.450501 9.888729 8.170401 7.317121 8.344225 39 H 13.592626 12.154211 10.243047 9.413919 10.328688 40 H 12.348764 11.493764 9.159881 8.402479 8.915606 41 H 9.914928 9.036210 6.734840 5.929257 6.484230 42 H 3.737849 3.331765 1.083346 2.174205 2.846759 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541750 4.672919 4.970161 4.255709 2.982604 22 C 4.477656 5.648431 6.065566 5.463698 4.270985 23 C 6.409063 7.601725 8.196463 7.757482 6.631764 24 C 6.519623 7.605290 7.969090 7.362833 6.276769 25 C 7.820440 8.817031 9.060646 8.394182 7.386405 26 C 8.935006 9.967858 10.305217 9.708630 8.692771 27 C 10.156695 11.126657 11.373068 10.732987 9.773901 28 C 10.394766 11.263632 11.339567 10.606139 9.728407 29 C 9.460375 10.265138 10.226473 9.421728 8.585556 30 C 8.139183 9.001245 9.030704 8.243694 7.338584 31 C 11.752275 12.573108 12.587739 11.835156 11.010174 32 H 4.711197 4.820895 5.014514 4.970341 4.786032 33 H 4.038456 5.139226 6.064691 6.009278 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893363 2.680818 37 H 7.262557 8.460760 9.133938 8.766010 7.656202 38 H 8.974783 10.075849 10.551233 10.042961 8.984567 39 H 11.033675 12.027612 12.334350 11.736892 10.766963 40 H 9.877124 10.584396 10.405815 9.537268 8.792073 41 H 7.477819 8.271783 8.187990 7.327411 6.460656 42 H 4.063710 5.011432 5.099786 4.184249 2.939017 43 H 4.395956 5.620864 6.103187 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796046 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719320 3.011774 2.500730 1.397178 27 C 7.205018 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253065 2.785265 29 C 6.454875 5.534887 4.956619 3.746843 2.414286 30 C 5.092364 4.154117 3.784285 2.471717 1.397916 31 C 8.775004 7.728047 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825942 9.944631 11.274391 33 H 4.644020 5.315297 6.714492 7.299645 8.749062 34 H 3.870529 4.583441 6.219688 6.559719 7.924871 35 H 6.000105 7.053450 9.130943 8.871188 9.900856 36 H 1.080614 2.084953 4.448921 3.860596 4.914488 37 H 4.827792 3.478534 1.077196 2.227838 2.931298 38 H 6.191056 4.831546 2.704729 2.735679 2.158688 39 H 8.137436 6.859312 5.045371 4.639825 3.394119 40 H 6.934147 6.174693 5.898710 4.612131 3.394926 41 H 4.461765 3.764196 4.055201 2.659209 2.141463 42 H 2.690030 3.883690 6.084169 5.897230 7.090288 43 H 2.824692 3.557198 5.283776 5.475859 6.797076 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433714 13.669896 13.855807 12.831334 11.510474 33 H 9.619320 10.968810 11.509262 10.800010 9.427962 34 H 8.924515 10.201550 10.579950 9.758803 8.417823 35 H 11.140940 12.162576 12.076049 10.946874 9.806303 36 H 6.237848 7.306338 7.293497 6.203938 4.908267 37 H 2.876027 4.206240 5.250980 5.289532 4.302840 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288248 9.436577 9.547714 8.533194 7.248817 43 H 7.799623 9.052629 9.415958 8.609915 7.284267 31 32 33 34 35 31 C 0.000000 32 H 15.207851 0.000000 33 H 12.928818 4.153570 0.000000 34 H 11.964318 4.994229 3.572082 0.000000 35 H 13.280459 5.614159 7.027092 4.251232 0.000000 36 H 8.608949 6.639788 5.408614 4.507400 5.821525 37 H 6.581287 10.686171 7.341759 6.964649 10.052444 38 H 4.567735 12.459300 9.360154 8.835091 11.415512 39 H 2.664615 14.568433 11.695923 11.010571 13.124763 40 H 2.667203 13.149466 11.415257 10.275603 11.068298 41 H 4.584696 10.739287 8.978296 7.870163 8.950804 42 H 10.869887 4.577123 3.827890 4.524860 6.133988 43 H 10.791527 5.146400 2.780893 4.434264 7.180138 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589919 2.204805 0.000000 39 H 8.304155 4.648186 2.447511 0.000000 40 H 6.526451 6.310849 4.945001 4.290606 0.000000 41 H 4.100047 4.783142 4.286676 4.943769 2.473745 42 H 2.673121 7.055219 8.455072 10.365390 8.872110 43 H 3.378780 6.106333 7.748917 9.869359 9.142150 41 42 43 41 H 0.000000 42 H 6.512701 0.000000 43 H 6.771134 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356215 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709839082 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357717170 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2942. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3435 1155. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2942. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 3186 972. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000570 -0.000000185 -0.000000384 2 9 -0.000001721 0.000001612 0.000000717 3 9 0.000000242 -0.000000004 0.000000078 4 8 -0.000001148 -0.000000009 -0.000000410 5 1 -0.000001211 0.000000385 -0.000000148 6 7 -0.000002171 -0.000000234 -0.000000955 7 7 -0.000001153 -0.000000332 -0.000000735 8 7 -0.000001159 -0.000000444 -0.000000760 9 7 0.000000597 -0.000000189 0.000000090 10 7 0.000003285 -0.000000407 0.000000940 11 6 -0.000001585 -0.000000177 -0.000000827 12 6 -0.000001776 -0.000000350 -0.000001054 13 6 -0.000000637 -0.000000525 -0.000000724 14 6 -0.000000607 -0.000000076 -0.000000232 15 6 -0.000000691 0.000000525 0.000000054 16 6 -0.000001235 0.000000797 0.000000204 17 6 -0.000001260 0.000001135 0.000000505 18 6 -0.000000731 0.000001224 0.000000754 19 6 -0.000000166 0.000000730 0.000000672 20 6 -0.000000250 0.000000441 0.000000219 21 6 -0.000000046 -0.000000147 -0.000000074 22 6 0.000000103 -0.000000040 -0.000000124 23 6 0.000000027 -0.000000175 -0.000000119 24 6 0.000000546 -0.000000216 0.000000028 25 6 0.000001188 -0.000000278 0.000000261 26 6 0.000001189 -0.000000316 0.000000166 27 6 0.000001753 -0.000000359 0.000000352 28 6 0.000002266 -0.000000326 0.000000590 29 6 0.000002242 -0.000000281 0.000000640 30 6 0.000001705 -0.000000215 0.000000497 31 6 0.000002850 -0.000000403 0.000000742 32 1 -0.000001769 -0.000000114 -0.000000789 33 1 -0.000001967 -0.000000377 -0.000001085 34 1 -0.000001575 0.000000822 0.000000098 35 1 -0.000000783 0.000001549 0.000001013 36 1 0.000000376 -0.000000133 0.000000025 37 1 -0.000000108 -0.000000234 -0.000000225 38 1 0.000000790 -0.000000368 -0.000000015 39 1 0.000001745 -0.000000428 0.000000308 40 1 0.000002674 -0.000000249 0.000000835 41 1 0.000001688 -0.000000171 0.000000508 42 1 -0.000000241 -0.000000648 -0.000000649 43 1 -0.000000708 -0.000000810 -0.000000987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003285 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000025 Search for a local minimum. Step number 109 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 109 DE= 3.41D-11 DEPred=-9.44D-12 R=-3.61D+00 Trust test=-3.61D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00105 0.00381 0.00545 0.00637 0.01104 Eigenvalues --- 0.01190 0.01365 0.01523 0.01611 0.01840 Eigenvalues --- 0.01857 0.01880 0.01948 0.02074 0.02119 Eigenvalues --- 0.02122 0.02161 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02266 Eigenvalues --- 0.02309 0.02364 0.02474 0.02492 0.02523 Eigenvalues --- 0.02638 0.03564 0.03692 0.04749 0.05399 Eigenvalues --- 0.05567 0.06455 0.06567 0.07046 0.07444 Eigenvalues --- 0.07917 0.08247 0.09277 0.12243 0.12812 Eigenvalues --- 0.15281 0.15680 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16026 0.16048 0.16144 Eigenvalues --- 0.16148 0.16672 0.20115 0.21790 0.22056 Eigenvalues --- 0.22678 0.23028 0.23474 0.23603 0.23708 Eigenvalues --- 0.24010 0.24371 0.24844 0.24943 0.25036 Eigenvalues --- 0.25243 0.25801 0.25847 0.26230 0.27065 Eigenvalues --- 0.28268 0.29603 0.33223 0.33841 0.34856 Eigenvalues --- 0.34893 0.35404 0.35505 0.35801 0.35865 Eigenvalues --- 0.35879 0.35926 0.35955 0.36102 0.36259 Eigenvalues --- 0.36377 0.36479 0.37020 0.38351 0.40759 Eigenvalues --- 0.41228 0.41495 0.42239 0.42396 0.42985 Eigenvalues --- 0.43966 0.44972 0.45239 0.46247 0.46503 Eigenvalues --- 0.47049 0.47265 0.47453 0.48515 0.49964 Eigenvalues --- 0.50285 0.52233 0.52339 0.52638 0.53579 Eigenvalues --- 0.54230 0.54530 0.54692 0.56928 0.57230 Eigenvalues --- 0.61059 0.67282 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-1.31116491D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04868120D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004384 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 -0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91886 -0.00000 0.00000 0.00000 0.00000 2.91886 R19 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 -0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 -0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 -0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 -0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 -0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00001 -0.00001 3.13431 D5 -2.85222 0.00000 0.00000 -0.00000 -0.00000 -2.85222 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 0.00000 0.00000 3.02519 D19 -0.11895 0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 0.00000 0.00000 -2.44910 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09302 D46 -3.03093 0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90183 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00001 0.00001 -3.12907 D78 0.00169 0.00000 0.00000 0.00001 0.00001 0.00169 D79 -3.07771 0.00000 0.00000 0.00007 0.00007 -3.07764 D80 0.06456 0.00000 0.00000 0.00007 0.00007 0.06463 D81 0.07530 0.00000 0.00000 0.00007 0.00007 0.07537 D82 -3.06562 0.00000 0.00000 0.00007 0.00007 -3.06555 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00001 0.00001 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00001 0.00001 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 -0.00000 0.00000 -0.00001 -0.00001 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.222837D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233960 5.336064 7.763112 2 9 0 -0.209399 7.358295 1.454098 3 9 0 3.029564 10.099840 4.840816 4 8 0 2.783121 5.893664 5.091161 5 1 0 1.838033 5.707576 5.036008 6 7 0 4.851963 6.240103 1.504169 7 7 0 4.808770 8.241226 2.550054 8 7 0 4.710838 7.232895 3.444445 9 7 0 1.916307 7.709221 8.767770 10 7 0 -0.156708 9.187806 15.911228 11 6 0 4.895031 7.593320 1.406767 12 6 0 4.725913 6.052014 2.801496 13 6 0 4.463368 7.507972 4.834623 14 6 0 2.973940 7.286567 5.178663 15 6 0 2.074391 8.054484 4.161651 16 6 0 1.282075 7.344794 3.260260 17 6 0 0.549359 8.050821 2.323637 18 6 0 0.525414 9.443981 2.303930 19 6 0 1.347055 10.131597 3.171367 20 6 0 2.119892 9.440135 4.055791 21 6 0 2.621982 7.813803 6.505053 22 6 0 2.249851 7.098283 7.625129 23 6 0 1.780197 5.496557 9.376801 24 6 0 1.658572 6.838350 9.749276 25 6 0 1.271824 7.320941 11.080665 26 6 0 1.069444 6.441032 12.146924 27 6 0 0.701863 6.917132 13.391371 28 6 0 0.532261 8.290730 13.584712 29 6 0 0.734554 9.179566 12.524835 30 6 0 1.101576 8.693337 11.284907 31 6 0 0.152074 8.786244 14.868942 32 1 0 4.999132 8.114549 0.469855 33 1 0 4.645925 5.110871 3.316838 34 1 0 1.267076 6.266256 3.226284 35 1 0 -0.180076 9.936472 1.642540 36 1 0 2.637971 8.887358 6.627331 37 1 0 1.614042 4.623523 9.985535 38 1 0 1.201984 5.376806 12.016289 39 1 0 0.547103 6.233945 14.213277 40 1 0 0.602697 10.240430 12.678907 41 1 0 1.259800 9.370011 10.458546 42 1 0 4.745254 8.537385 5.020328 43 1 0 5.057007 6.840047 5.455608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061379 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932398 4.220820 0.000000 5 H 2.780625 4.443751 4.555198 0.964812 0.000000 6 N 6.844384 5.183652 5.417741 4.155315 4.673462 7 N 6.499661 5.211785 3.444940 4.008932 4.628675 8 N 5.327643 5.309043 3.604983 2.867283 3.621144 9 N 2.596559 7.624406 4.730261 4.191070 4.235417 10 N 9.324324 14.572525 11.555872 11.686223 11.591437 11 C 7.251180 5.110056 4.642768 4.574249 5.106139 12 C 5.598218 5.280071 4.839558 3.007006 3.667633 13 C 4.273580 5.769324 2.962028 2.344149 3.189728 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515063 3.609878 2.357350 2.456712 2.515620 16 C 5.021629 2.342412 3.625211 2.776890 2.478478 17 C 6.308382 1.345883 4.084861 4.159593 3.808994 18 C 7.042498 2.369018 3.624460 5.046846 4.811231 19 C 6.698348 3.614244 2.370423 4.869084 4.825962 20 C 5.531784 4.065521 1.370758 3.753575 3.869401 21 C 2.805792 5.808300 2.856882 2.389977 2.684933 22 C 1.767684 6.648092 4.167697 2.855954 2.967694 23 C 1.683940 8.378173 6.582271 4.419305 4.346304 24 C 2.555932 8.518781 6.050613 4.884166 4.850336 25 C 3.983918 9.739928 7.053201 6.339976 6.281833 26 C 4.668497 10.808021 8.402866 7.281489 7.189841 27 C 6.043542 11.980129 9.415934 8.618155 8.518568 28 C 6.746619 12.188982 9.271738 9.107837 9.025413 29 C 6.300377 11.259187 8.072059 8.381724 8.327960 30 C 4.995660 10.007287 6.871805 7.002017 6.964616 31 C 8.168894 13.495471 10.515170 10.530642 10.440654 32 H 8.279960 5.354386 5.189014 5.585652 6.052753 33 H 5.063362 5.665235 5.461221 2.689057 3.346022 34 H 4.731060 2.552091 4.517681 2.432074 1.978185 35 H 8.028246 2.585220 4.534033 6.084228 5.785495 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414783 9.142720 7.646037 5.189884 5.071800 38 H 4.376774 10.838735 8.782626 7.122115 7.017000 39 H 6.727281 12.830943 10.437949 9.398328 9.282555 40 H 7.132943 11.617337 8.206408 9.012353 8.971439 41 H 4.948443 9.342677 5.934948 6.573759 6.568995 42 H 4.906925 6.217462 2.327462 3.293061 4.057093 43 H 3.944127 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441562 12 C 1.316937 2.205162 1.344653 6.799754 14.336606 13 C 3.584748 2.424092 1.438577 4.690167 12.118504 14 C 4.257225 3.344782 2.455037 3.765490 11.340354 15 C 4.250775 3.179457 2.853111 4.621745 12.013109 16 C 4.128959 3.707501 3.435530 5.555873 12.865216 17 C 4.739476 4.269673 4.386699 6.596370 13.653348 18 C 5.442745 4.455821 4.869030 6.835584 13.626793 19 C 5.496149 3.992870 4.448829 6.124678 12.862974 20 C 4.920893 3.306765 3.458129 5.023968 12.074683 21 C 5.697209 4.539466 3.750746 2.372510 9.903794 22 C 6.706237 5.797480 4.853112 1.337956 8.877898 23 C 8.483333 7.956755 6.840788 2.298984 7.750848 24 C 8.862135 7.982520 7.015903 1.337236 6.839944 25 C 10.280801 9.280530 8.375346 2.432201 5.372172 26 C 11.296727 10.455772 9.466780 3.707312 4.818527 27 C 12.609015 11.668507 10.729069 4.845612 3.498969 28 C 12.992475 11.834470 11.018373 5.045460 2.586909 29 C 12.126359 10.815544 10.102171 4.204045 3.501724 30 C 10.758559 9.499756 8.754000 2.822809 4.819816 31 C 14.394059 13.180929 12.398159 6.441801 1.158861 32 H 2.145929 2.092728 3.115864 8.861348 16.314735 33 H 2.145550 3.227011 2.126848 6.626832 14.082093 34 H 3.977157 4.111131 3.583502 5.762961 13.094672 35 H 6.245294 5.346590 5.871731 7.753991 14.288335 36 H 6.177095 4.664124 4.143041 2.547604 9.700064 37 H 9.221227 8.864561 7.693167 3.331043 7.686486 38 H 11.161196 10.527271 9.446356 4.062425 5.616076 39 H 13.418394 12.578624 11.588889 5.805575 3.479034 40 H 12.606889 11.148163 10.545017 4.840411 3.483190 41 H 10.143018 8.741487 8.103983 2.459257 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960936 43 H 4.001980 3.235300 2.078205 4.646491 11.916996 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244041 3.200696 1.544597 0.000000 15 C 3.969642 3.590331 2.541413 1.559871 0.000000 16 C 4.068249 3.706989 3.553291 2.558529 1.394249 17 C 4.464843 4.654802 4.681796 3.822807 2.388312 18 C 4.829430 5.421919 5.065573 4.349001 2.789473 19 C 4.705825 5.310036 4.400141 3.843200 2.413313 20 C 4.257869 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522047 3.585307 2.558310 3.597331 23 C 8.810224 7.226370 5.645935 4.717364 5.816127 24 C 8.980095 7.635349 5.698166 4.777195 5.733537 25 C 10.333737 9.060107 7.016692 6.142638 7.003924 26 C 11.459225 10.042814 8.131840 7.273148 8.208393 27 C 12.714975 11.361640 9.365679 8.529207 9.400273 28 C 12.954632 11.784580 9.624467 8.810891 9.551338 29 C 11.976526 10.966123 8.708481 7.909775 8.544228 30 C 10.638514 9.595867 7.369729 6.539951 7.217706 31 C 14.323018 13.191636 10.995853 10.203600 10.903066 32 H 1.077182 3.124939 4.439164 5.192285 4.710315 33 H 3.142129 1.075976 2.843078 3.315959 3.998919 34 H 4.270105 3.491404 3.787466 2.786791 2.173575 35 H 5.594877 6.364033 6.135844 5.428995 3.869163 36 H 5.832936 5.199586 2.906645 2.184959 2.662870 37 H 9.652970 7.958313 6.555196 5.661019 6.775030 38 H 11.450479 9.888700 8.170362 7.317113 8.344243 39 H 13.592611 12.154189 10.243018 9.413915 10.328706 40 H 12.348783 11.493780 9.159907 8.402485 8.915598 41 H 9.914949 9.036230 6.734875 5.929264 6.484216 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672921 4.970163 4.255710 2.982605 22 C 4.477660 5.648436 6.065571 5.463701 4.270988 23 C 6.409070 7.601734 8.196472 7.757488 6.631768 24 C 6.519629 7.605299 7.969100 7.362840 6.276773 25 C 7.820448 8.817042 9.060657 8.394191 7.386410 26 C 8.935031 9.967892 10.305251 9.708653 8.692783 27 C 10.156719 11.126690 11.373102 10.733011 9.773914 28 C 10.394774 11.263644 11.339581 10.606151 9.728414 29 C 9.460366 10.265126 10.226464 9.421724 8.585556 30 C 8.139171 9.001230 9.030691 8.243687 7.338582 31 C 11.752284 12.573121 12.587753 11.835168 11.010182 32 H 4.711199 4.820897 5.014516 4.970344 4.786036 33 H 4.038453 5.139223 6.064688 6.009276 5.066500 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262564 8.460769 9.133947 8.766016 7.656206 38 H 8.974822 10.075901 10.551284 10.042994 8.984583 39 H 11.033709 12.027659 12.334397 11.736924 10.766979 40 H 9.877103 10.584368 10.405790 9.537255 8.792069 41 H 7.477788 8.271743 8.187952 7.327387 6.460646 42 H 4.063708 5.011430 5.099783 4.184248 2.939016 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547542 1.468014 0.000000 26 C 6.010456 4.719318 3.011773 2.500729 1.397177 27 C 7.205015 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203005 4.253064 2.785264 29 C 6.454880 5.534888 4.956616 3.746843 2.414286 30 C 5.092369 4.154120 3.784283 2.471717 1.397916 31 C 8.775006 7.728047 6.605788 5.681092 4.213312 32 H 6.493451 7.732353 9.825941 9.944631 11.274392 33 H 4.644018 5.315294 6.714485 7.299639 8.749056 34 H 3.870530 4.583443 6.219694 6.559725 7.924878 35 H 6.000107 7.053456 9.130954 8.871199 9.900870 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931294 38 H 6.191048 4.831541 2.704730 2.735677 2.158687 39 H 8.137432 6.859309 5.045370 4.639824 3.394118 40 H 6.934155 6.174697 5.898706 4.612131 3.394926 41 H 4.461774 3.764200 4.055198 2.659209 2.141463 42 H 2.690030 3.883689 6.084164 5.897226 7.090284 43 H 2.824691 3.557195 5.283769 5.475852 6.797068 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433705 13.669890 13.855809 12.831346 11.510486 33 H 9.619301 10.968793 11.509256 10.800015 9.427969 34 H 8.924540 10.201573 10.579957 9.758792 8.417810 35 H 11.140982 12.162617 12.076066 10.946863 9.806287 36 H 6.237843 7.306335 7.293499 6.203946 4.908276 37 H 2.876026 4.206237 5.250975 5.289525 4.302833 38 H 1.080374 2.124517 3.376305 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400391 3.864117 40 H 3.864749 3.400257 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288223 9.436556 9.547713 8.533214 7.248839 43 H 7.799588 9.052599 9.415952 8.609932 7.284288 31 32 33 34 35 31 C 0.000000 32 H 15.207854 0.000000 33 H 12.928812 4.153570 0.000000 34 H 11.964324 4.994230 3.572078 0.000000 35 H 13.280477 5.614160 7.027090 4.251232 0.000000 36 H 8.608952 6.639791 5.408614 4.507400 5.821527 37 H 6.581281 10.686171 7.341753 6.964656 10.052455 38 H 4.567735 12.459282 9.360123 8.835132 11.415574 39 H 2.664615 14.568420 11.695898 11.010605 13.124821 40 H 2.667203 13.149485 11.415271 10.275580 11.068267 41 H 4.584696 10.739307 8.978313 7.870131 8.950759 42 H 10.869886 4.577122 3.827890 4.524859 6.133985 43 H 10.791520 5.146399 2.780895 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589909 2.204811 0.000000 39 H 8.304150 4.648185 2.447512 0.000000 40 H 6.526463 6.310841 4.945002 4.290606 0.000000 41 H 4.100063 4.783134 4.286676 4.943769 2.473746 42 H 2.673122 7.055217 8.455027 10.365357 8.872146 43 H 3.378780 6.106327 7.748859 9.869315 9.142184 41 42 43 41 H 0.000000 42 H 6.512746 0.000000 43 H 6.771180 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356218 0.0584773 0.0557155 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7707833268 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7355711369 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= -0.000065 0.000037 -0.000020 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2296 1627. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 851. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2963 851. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 A.U. after 6 cycles NFock= 6 Conv=0.14D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000495 -0.000000121 -0.000000341 2 9 -0.000001755 0.000001565 0.000000678 3 9 0.000000231 -0.000000053 0.000000065 4 8 -0.000001154 0.000000085 -0.000000437 5 1 -0.000001242 0.000000361 -0.000000151 6 7 -0.000002098 -0.000000205 -0.000001005 7 7 -0.000001075 -0.000000312 -0.000000688 8 7 -0.000001165 -0.000000386 -0.000000847 9 7 0.000000602 -0.000000152 0.000000122 10 7 0.000003285 -0.000000416 0.000000931 11 6 -0.000001699 -0.000000253 -0.000000805 12 6 -0.000001796 -0.000000341 -0.000000992 13 6 -0.000000632 -0.000000505 -0.000000731 14 6 -0.000000665 -0.000000083 -0.000000325 15 6 -0.000000679 0.000000408 0.000000071 16 6 -0.000001157 0.000000792 0.000000276 17 6 -0.000001202 0.000001212 0.000000579 18 6 -0.000000758 0.000001217 0.000000743 19 6 -0.000000256 0.000000805 0.000000578 20 6 -0.000000182 0.000000393 0.000000311 21 6 -0.000000048 -0.000000045 -0.000000075 22 6 0.000000011 -0.000000187 -0.000000119 23 6 -0.000000006 -0.000000226 -0.000000164 24 6 0.000000658 -0.000000195 0.000000039 25 6 0.000001150 -0.000000256 0.000000214 26 6 0.000001178 -0.000000338 0.000000218 27 6 0.000001708 -0.000000355 0.000000346 28 6 0.000002258 -0.000000321 0.000000628 29 6 0.000002275 -0.000000295 0.000000683 30 6 0.000001706 -0.000000200 0.000000485 31 6 0.000002869 -0.000000402 0.000000698 32 1 -0.000001771 -0.000000116 -0.000000782 33 1 -0.000001952 -0.000000380 -0.000001107 34 1 -0.000001578 0.000000815 0.000000083 35 1 -0.000000762 0.000001547 0.000001036 36 1 0.000000364 -0.000000143 0.000000029 37 1 -0.000000114 -0.000000228 -0.000000246 38 1 0.000000758 -0.000000358 -0.000000008 39 1 0.000001738 -0.000000430 0.000000294 40 1 0.000002689 -0.000000244 0.000000831 41 1 0.000001716 -0.000000169 0.000000519 42 1 -0.000000246 -0.000000661 -0.000000659 43 1 -0.000000710 -0.000000825 -0.000000975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003285 RMS 0.000000947 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 110 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 110 DE= -3.87D-11 DEPred=-1.22D-11 R= 3.16D+00 Trust test= 3.16D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00102 0.00374 0.00550 0.00640 0.01105 Eigenvalues --- 0.01191 0.01369 0.01523 0.01611 0.01839 Eigenvalues --- 0.01852 0.01880 0.01957 0.02074 0.02119 Eigenvalues --- 0.02122 0.02160 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02268 Eigenvalues --- 0.02309 0.02364 0.02474 0.02492 0.02524 Eigenvalues --- 0.02638 0.03565 0.03699 0.04707 0.05400 Eigenvalues --- 0.05567 0.06501 0.06564 0.07077 0.07428 Eigenvalues --- 0.07915 0.08248 0.09278 0.12241 0.12812 Eigenvalues --- 0.15264 0.15682 0.15901 0.15976 0.15988 Eigenvalues --- 0.16002 0.16010 0.16026 0.16049 0.16144 Eigenvalues --- 0.16148 0.16667 0.20131 0.21788 0.22056 Eigenvalues --- 0.22687 0.23028 0.23482 0.23603 0.23709 Eigenvalues --- 0.24010 0.24374 0.24842 0.24943 0.25036 Eigenvalues --- 0.25245 0.25802 0.25849 0.26247 0.27062 Eigenvalues --- 0.28263 0.29625 0.33220 0.33852 0.34859 Eigenvalues --- 0.34893 0.35406 0.35506 0.35801 0.35865 Eigenvalues --- 0.35879 0.35927 0.35955 0.36102 0.36259 Eigenvalues --- 0.36378 0.36479 0.37031 0.38377 0.40758 Eigenvalues --- 0.41225 0.41498 0.42232 0.42394 0.42986 Eigenvalues --- 0.43963 0.44965 0.45240 0.46247 0.46498 Eigenvalues --- 0.47052 0.47265 0.47453 0.48514 0.49975 Eigenvalues --- 0.50281 0.52238 0.52315 0.52635 0.53546 Eigenvalues --- 0.54226 0.54510 0.54699 0.56929 0.57221 Eigenvalues --- 0.61070 0.67285 1.28739 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-5.31632992D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01807460D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002833 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 -0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 -0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91886 0.00000 0.00000 0.00000 0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 -0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 -0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 -0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 -0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 -0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 -0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 -0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85222 -0.00000 0.00000 -0.00000 -0.00000 -2.85223 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02519 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44910 -0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24490 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09302 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90183 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 -0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 -0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00000 -0.00000 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07764 -0.00000 0.00000 -0.00005 -0.00005 -3.07769 D80 0.06463 -0.00000 0.00000 -0.00005 -0.00005 0.06459 D81 0.07537 -0.00000 0.00000 -0.00005 -0.00005 0.07532 D82 -3.06555 -0.00000 0.00000 -0.00005 -0.00005 -3.06559 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00000 -0.00000 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 -0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 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=-4.929978D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233977 5.336064 7.763115 2 9 0 -0.209402 7.358273 1.454105 3 9 0 3.029551 10.099841 4.840813 4 8 0 2.783133 5.893664 5.091163 5 1 0 1.838046 5.707570 5.036012 6 7 0 4.851966 6.240114 1.504167 7 7 0 4.808762 8.241237 2.550050 8 7 0 4.710839 7.232906 3.444443 9 7 0 1.916310 7.709220 8.767771 10 7 0 -0.156716 9.187810 15.911224 11 6 0 4.895024 7.593331 1.406764 12 6 0 4.725921 6.052025 2.801494 13 6 0 4.463370 7.507982 4.834621 14 6 0 2.973944 7.286569 5.178664 15 6 0 2.074389 8.054479 4.161652 16 6 0 1.282075 7.344783 3.260264 17 6 0 0.549353 8.050805 2.323641 18 6 0 0.525399 9.443964 2.303933 19 6 0 1.347038 10.131586 3.171368 20 6 0 2.119881 9.440130 4.055791 21 6 0 2.621985 7.813804 6.505054 22 6 0 2.249858 7.098282 7.625130 23 6 0 1.780210 5.496556 9.376804 24 6 0 1.658578 6.838349 9.749278 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069395 6.441029 12.146911 27 6 0 0.701812 6.917130 13.391357 28 6 0 0.532259 8.290732 13.584710 29 6 0 0.734602 9.179571 12.524846 30 6 0 1.101625 8.693341 11.284918 31 6 0 0.152069 8.786247 14.868939 32 1 0 4.999119 8.114560 0.469852 33 1 0 4.645942 5.110881 3.316837 34 1 0 1.267083 6.266245 3.226288 35 1 0 -0.180095 9.936450 1.642543 36 1 0 2.637968 8.887359 6.627330 37 1 0 1.614063 4.623521 9.985538 38 1 0 1.201894 5.376799 12.016268 39 1 0 0.547011 6.233940 14.213254 40 1 0 0.602782 10.240438 12.678926 41 1 0 1.259889 9.370017 10.458567 42 1 0 4.745251 8.537397 5.020325 43 1 0 5.057014 6.840061 5.455605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061377 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780624 4.443751 4.555198 0.964812 0.000000 6 N 6.844385 5.183651 5.417739 4.155315 4.673462 7 N 6.499661 5.211784 3.444938 4.008931 4.628675 8 N 5.327644 5.309043 3.604982 2.867283 3.621144 9 N 2.596559 7.624403 4.730261 4.191070 4.235416 10 N 9.324325 14.572518 11.555868 11.686223 11.591435 11 C 7.251181 5.110054 4.642765 4.574248 5.106138 12 C 5.598220 5.280072 4.839557 3.007007 3.667634 13 C 4.273582 5.769324 2.962028 2.344149 3.189729 14 C 3.321356 4.900120 2.834032 1.408633 1.950346 15 C 4.515062 3.609878 2.357350 2.456711 2.515620 16 C 5.021627 2.342412 3.625211 2.776889 2.478477 17 C 6.308380 1.345883 4.084861 4.159592 3.808994 18 C 7.042497 2.369018 3.624460 5.046845 4.811231 19 C 6.698346 3.614244 2.370423 4.869083 4.825962 20 C 5.531784 4.065521 1.370758 3.753574 3.869401 21 C 2.805791 5.808299 2.856881 2.389977 2.684933 22 C 1.767684 6.648091 4.167697 2.855954 2.967693 23 C 1.683940 8.378169 6.582271 4.419306 4.346302 24 C 2.555932 8.518777 6.050613 4.884166 4.850334 25 C 3.983919 9.739923 7.053200 6.339976 6.281831 26 C 4.668498 10.807996 8.402868 7.281489 7.189831 27 C 6.043543 11.980105 9.415935 8.618155 8.518559 28 C 6.746620 12.188976 9.271736 9.107838 9.025411 29 C 6.300378 11.259200 8.072053 8.381724 8.327965 30 C 4.995661 10.007302 6.871800 7.002018 6.964623 31 C 8.168895 13.495464 10.515167 10.530642 10.440652 32 H 8.279960 5.354383 5.189012 5.585651 6.052752 33 H 5.063365 5.665236 5.461221 2.689059 3.346024 34 H 4.731059 2.552091 4.517681 2.432074 1.978185 35 H 8.028244 2.585220 4.534032 6.084227 5.785495 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142715 7.646037 5.189883 5.071798 38 H 4.376776 10.838694 8.782631 7.122116 7.016985 39 H 6.727282 12.830907 10.437952 9.398328 9.282543 40 H 7.132944 11.617363 8.206399 9.012353 8.971449 41 H 4.948443 9.342712 5.934939 6.573760 6.569009 42 H 4.906926 6.217463 2.327462 3.293060 4.057093 43 H 3.944128 6.634431 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031094 0.000000 10 N 15.535092 14.285410 13.525361 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799755 14.336607 13 C 3.584748 2.424092 1.438577 4.690168 12.118504 14 C 4.257224 3.344781 2.455037 3.765490 11.340353 15 C 4.250774 3.179455 2.853111 4.621744 12.013105 16 C 4.128958 3.707500 3.435530 5.555871 12.865211 17 C 4.739475 4.269671 4.386698 6.596367 13.653341 18 C 5.442744 4.455819 4.869030 6.835581 13.626785 19 C 5.496148 3.992867 4.448829 6.124676 12.862967 20 C 4.920892 3.306763 3.458128 5.023967 12.074678 21 C 5.697208 4.539465 3.750746 2.372510 9.903793 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483335 7.956756 6.840790 2.298984 7.750850 24 C 8.862136 7.982520 7.015905 1.337236 6.839945 25 C 10.280803 9.280531 8.375348 2.432201 5.372172 26 C 11.296735 10.455781 9.466792 3.707313 4.818527 27 C 12.609021 11.668515 10.729079 4.845613 3.498969 28 C 12.992476 11.834469 11.018374 5.045460 2.586909 29 C 12.126354 10.815535 10.102163 4.204043 3.501724 30 C 10.758553 9.499746 8.753991 2.822807 4.819816 31 C 14.394059 13.180927 12.398160 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314732 33 H 2.145550 3.227011 2.126848 6.626834 14.082096 34 H 3.977157 4.111130 3.583502 5.762959 13.094668 35 H 6.245293 5.346589 5.871731 7.753988 14.288326 36 H 6.177095 4.664122 4.143041 2.547604 9.700062 37 H 9.221228 8.864561 7.693169 3.331043 7.686491 38 H 11.161210 10.527288 9.446376 4.062428 5.616076 39 H 13.418404 12.578636 11.588904 5.805577 3.479034 40 H 12.606879 11.148148 10.545002 4.840408 3.483190 41 H 10.143007 8.741469 8.103964 2.459253 5.636616 42 H 4.201460 2.488775 2.046042 4.767822 11.960936 43 H 4.001980 3.235301 2.078205 4.646493 11.916999 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969640 3.590331 2.541413 1.559871 0.000000 16 C 4.068247 3.706989 3.553291 2.558529 1.394249 17 C 4.464840 4.654802 4.681796 3.822807 2.388312 18 C 4.829428 5.421919 5.065573 4.349001 2.789473 19 C 4.705823 5.310036 4.400141 3.843200 2.413313 20 C 4.257866 4.454656 3.135556 2.574508 1.390433 21 C 5.586400 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522047 3.585308 2.558310 3.597330 23 C 8.810225 7.226372 5.645937 4.717364 5.816125 24 C 8.980095 7.635351 5.698168 4.777196 5.733535 25 C 10.333737 9.060110 7.016694 6.142638 7.003922 26 C 11.459232 10.042825 8.131854 7.273151 8.208386 27 C 12.714981 11.361649 9.365691 8.529209 9.400265 28 C 12.954631 11.784582 9.624469 8.810890 9.551335 29 C 11.976519 10.966118 8.708472 7.909773 8.544230 30 C 10.638506 9.595861 7.369718 6.539949 7.217710 31 C 14.323017 13.191638 10.995854 10.203600 10.903063 32 H 1.077182 3.124939 4.439164 5.192284 4.710313 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270103 3.491404 3.787466 2.786791 2.173575 35 H 5.594875 6.364033 6.135844 5.428995 3.869163 36 H 5.832934 5.199586 2.906645 2.184959 2.662870 37 H 9.652970 7.958314 6.555197 5.661019 6.775029 38 H 11.450493 9.888718 8.170387 7.317118 8.344232 39 H 13.592621 12.154202 10.243037 9.413918 10.328695 40 H 12.348771 11.493769 9.159889 8.402481 8.915604 41 H 9.914935 9.036217 6.734852 5.929259 6.484226 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672920 4.970162 4.255710 2.982605 22 C 4.477659 5.648434 6.065569 5.463700 4.270987 23 C 6.409067 7.601730 8.196468 7.757485 6.631767 24 C 6.519626 7.605295 7.969096 7.362837 6.276771 25 C 7.820444 8.817037 9.060652 8.394187 7.386407 26 C 8.935016 9.967872 10.305231 9.708640 8.692776 27 C 10.156704 11.126671 11.373082 10.732997 9.773906 28 C 10.394770 11.263638 11.339574 10.606145 9.728410 29 C 9.460373 10.265136 10.226472 9.421728 8.585556 30 C 8.139180 9.001242 9.030702 8.243693 7.338584 31 C 11.752279 12.573115 12.587746 11.835162 11.010178 32 H 4.711196 4.820894 5.014513 4.970340 4.786033 33 H 4.038454 5.139224 6.064689 6.009276 5.066500 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893363 2.680818 37 H 7.262561 8.460765 9.133943 8.766014 7.656205 38 H 8.974798 10.075869 10.551253 10.042974 8.984573 39 H 11.033689 12.027631 12.334369 11.736905 10.766969 40 H 9.877118 10.584388 10.405808 9.537265 8.792072 41 H 7.477809 8.271771 8.187979 7.327404 6.460653 42 H 4.063709 5.011430 5.099784 4.184248 2.939017 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010458 4.719320 3.011774 2.500730 1.397178 27 C 7.205017 5.973160 4.392905 3.766477 2.413976 28 C 7.397023 6.315748 5.203007 4.253064 2.785264 29 C 6.454877 5.534887 4.956618 3.746843 2.414286 30 C 5.092365 4.154118 3.784284 2.471717 1.397916 31 C 8.775005 7.728047 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825941 9.944630 11.274391 33 H 4.644019 5.315296 6.714489 7.299642 8.749059 34 H 3.870530 4.583442 6.219691 6.559722 7.924875 35 H 6.000107 7.053454 9.130949 8.871194 9.900864 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478534 1.077196 2.227838 2.931297 38 H 6.191053 4.831545 2.704730 2.735678 2.158688 39 H 8.137434 6.859311 5.045371 4.639825 3.394118 40 H 6.934150 6.174694 5.898708 4.612131 3.394926 41 H 4.461768 3.764197 4.055200 2.659209 2.141463 42 H 2.690030 3.883690 6.084166 5.897228 7.090286 43 H 2.824692 3.557196 5.283772 5.475856 6.797072 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381501 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433711 13.669894 13.855807 12.831338 11.510478 33 H 9.619313 10.968803 11.509260 10.800011 9.427964 34 H 8.924525 10.201559 10.579954 9.758800 8.417820 35 H 11.140958 12.162593 12.076058 10.946874 9.806300 36 H 6.237846 7.306337 7.293498 6.203940 4.908270 37 H 2.876027 4.206239 5.250979 5.289530 4.302838 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288239 9.436569 9.547714 8.533201 7.248824 43 H 7.799610 9.052618 9.415955 8.609920 7.284273 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928815 4.153570 0.000000 34 H 11.964321 4.994227 3.572079 0.000000 35 H 13.280468 5.614156 7.027090 4.251232 0.000000 36 H 8.608950 6.639789 5.408614 4.507400 5.821526 37 H 6.581285 10.686170 7.341756 6.964653 10.052451 38 H 4.567735 12.459293 9.360143 8.835107 11.415537 39 H 2.664615 14.568428 11.695913 11.010584 13.124787 40 H 2.667203 13.149472 11.415261 10.275595 11.068290 41 H 4.584696 10.739294 8.978301 7.870153 8.950791 42 H 10.869886 4.577122 3.827890 4.524859 6.133986 43 H 10.791523 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589916 2.204807 0.000000 39 H 8.304154 4.648186 2.447511 0.000000 40 H 6.526455 6.310846 4.945001 4.290606 0.000000 41 H 4.100052 4.783139 4.286676 4.943769 2.473745 42 H 2.673122 7.055218 8.455056 10.365378 8.872122 43 H 3.378780 6.106329 7.748896 9.869343 9.142161 41 42 43 41 H 0.000000 42 H 6.512716 0.000000 43 H 6.771149 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356217 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709373627 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357251700 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1139. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1879 1792. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1139. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2480 1691. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000563 -0.000000147 -0.000000348 2 9 -0.000001730 0.000001594 0.000000702 3 9 0.000000288 0.000000020 0.000000111 4 8 -0.000001143 0.000000019 -0.000000404 5 1 -0.000001221 0.000000372 -0.000000154 6 7 -0.000002145 -0.000000210 -0.000000994 7 7 -0.000001130 -0.000000350 -0.000000723 8 7 -0.000001167 -0.000000429 -0.000000796 9 7 0.000000610 -0.000000165 0.000000054 10 7 0.000003292 -0.000000413 0.000000927 11 6 -0.000001618 -0.000000192 -0.000000832 12 6 -0.000001779 -0.000000334 -0.000001004 13 6 -0.000000659 -0.000000538 -0.000000707 14 6 -0.000000614 -0.000000024 -0.000000278 15 6 -0.000000685 0.000000399 0.000000080 16 6 -0.000001207 0.000000819 0.000000228 17 6 -0.000001225 0.000001208 0.000000537 18 6 -0.000000732 0.000001208 0.000000761 19 6 -0.000000251 0.000000772 0.000000582 20 6 -0.000000263 0.000000392 0.000000224 21 6 -0.000000041 -0.000000144 -0.000000106 22 6 0.000000079 -0.000000091 -0.000000090 23 6 0.000000027 -0.000000211 -0.000000157 24 6 0.000000556 -0.000000219 0.000000039 25 6 0.000001184 -0.000000259 0.000000256 26 6 0.000001184 -0.000000342 0.000000182 27 6 0.000001739 -0.000000348 0.000000362 28 6 0.000002264 -0.000000333 0.000000614 29 6 0.000002248 -0.000000276 0.000000659 30 6 0.000001716 -0.000000204 0.000000474 31 6 0.000002842 -0.000000399 0.000000743 32 1 -0.000001769 -0.000000116 -0.000000788 33 1 -0.000001965 -0.000000382 -0.000001086 34 1 -0.000001581 0.000000831 0.000000095 35 1 -0.000000767 0.000001537 0.000001037 36 1 0.000000374 -0.000000126 0.000000032 37 1 -0.000000107 -0.000000234 -0.000000224 38 1 0.000000783 -0.000000369 -0.000000019 39 1 0.000001742 -0.000000431 0.000000300 40 1 0.000002680 -0.000000244 0.000000831 41 1 0.000001695 -0.000000172 0.000000511 42 1 -0.000000237 -0.000000651 -0.000000650 43 1 -0.000000703 -0.000000814 -0.000000984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003292 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000059 RMS 0.000000013 Search for a local minimum. Step number 111 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 111 DE= -1.36D-12 DEPred=-4.93D-12 R= 2.77D-01 Trust test= 2.77D-01 RLast= 9.33D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00103 0.00379 0.00548 0.00639 0.01104 Eigenvalues --- 0.01190 0.01367 0.01523 0.01611 0.01839 Eigenvalues --- 0.01856 0.01880 0.01951 0.02074 0.02119 Eigenvalues --- 0.02122 0.02161 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02267 Eigenvalues --- 0.02309 0.02364 0.02474 0.02492 0.02523 Eigenvalues --- 0.02639 0.03565 0.03698 0.04732 0.05400 Eigenvalues --- 0.05568 0.06510 0.06591 0.07073 0.07439 Eigenvalues --- 0.07914 0.08248 0.09278 0.12241 0.12812 Eigenvalues --- 0.15275 0.15681 0.15901 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16048 0.16144 Eigenvalues --- 0.16147 0.16667 0.20148 0.21784 0.22056 Eigenvalues --- 0.22683 0.23027 0.23480 0.23603 0.23706 Eigenvalues --- 0.24009 0.24374 0.24843 0.24943 0.25036 Eigenvalues --- 0.25244 0.25804 0.25850 0.26253 0.27070 Eigenvalues --- 0.28262 0.29616 0.33221 0.33837 0.34854 Eigenvalues --- 0.34893 0.35405 0.35504 0.35802 0.35865 Eigenvalues --- 0.35879 0.35927 0.35955 0.36103 0.36260 Eigenvalues --- 0.36378 0.36478 0.37029 0.38339 0.40758 Eigenvalues --- 0.41231 0.41485 0.42229 0.42391 0.42985 Eigenvalues --- 0.43959 0.44967 0.45238 0.46247 0.46495 Eigenvalues --- 0.47053 0.47265 0.47451 0.48513 0.49972 Eigenvalues --- 0.50279 0.52241 0.52299 0.52637 0.53560 Eigenvalues --- 0.54221 0.54502 0.54697 0.56928 0.57220 Eigenvalues --- 0.61063 0.67225 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-2.92465401D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02539848D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002029 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 -0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 -0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 -0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 -0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 -0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 -0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 -0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 -0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 -0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 -0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13431 D5 -2.85223 -0.00000 0.00000 0.00000 0.00000 -2.85223 D6 -0.77522 -0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24490 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90183 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00000 0.00000 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07769 0.00000 0.00000 0.00003 0.00003 -3.07765 D80 0.06459 0.00000 0.00000 0.00003 0.00003 0.06462 D81 0.07532 0.00000 0.00000 0.00003 0.00003 0.07535 D82 -3.06559 0.00000 0.00000 0.00003 0.00003 -3.06556 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? 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=-2.594937D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233965 5.336064 7.763113 2 9 0 -0.209399 7.358289 1.454100 3 9 0 3.029560 10.099840 4.840815 4 8 0 2.783124 5.893664 5.091162 5 1 0 1.838036 5.707574 5.036009 6 7 0 4.851964 6.240106 1.504169 7 7 0 4.808768 8.241229 2.550053 8 7 0 4.710838 7.232898 3.444444 9 7 0 1.916308 7.709221 8.767770 10 7 0 -0.156710 9.187807 15.911227 11 6 0 4.895028 7.593323 1.406767 12 6 0 4.725915 6.052017 2.801496 13 6 0 4.463369 7.507975 4.834623 14 6 0 2.973941 7.286568 5.178663 15 6 0 2.074391 8.054483 4.161651 16 6 0 1.282075 7.344791 3.260261 17 6 0 0.549358 8.050817 2.323637 18 6 0 0.525410 9.443976 2.303930 19 6 0 1.347050 10.131594 3.171367 20 6 0 2.119889 9.440134 4.055791 21 6 0 2.621983 7.813804 6.505053 22 6 0 2.249853 7.098283 7.625129 23 6 0 1.780201 5.496557 9.376802 24 6 0 1.658574 6.838350 9.749277 25 6 0 1.271825 7.320941 11.080665 26 6 0 1.069430 6.441031 12.146920 27 6 0 0.701849 6.917132 13.391367 28 6 0 0.532261 8.290731 13.584712 29 6 0 0.734568 9.179568 12.524839 30 6 0 1.101590 8.693338 11.284910 31 6 0 0.152073 8.786245 14.868941 32 1 0 4.999128 8.114552 0.469854 33 1 0 4.645930 5.110874 3.316838 34 1 0 1.267078 6.266253 3.226285 35 1 0 -0.180081 9.936466 1.642540 36 1 0 2.637970 8.887358 6.627331 37 1 0 1.614048 4.623523 9.985536 38 1 0 1.201959 5.376804 12.016283 39 1 0 0.547077 6.233944 14.213271 40 1 0 0.602721 10.240432 12.678912 41 1 0 1.259826 9.370013 10.458552 42 1 0 4.745253 8.537389 5.020327 43 1 0 5.057009 6.840051 5.455607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061379 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780624 4.443752 4.555198 0.964812 0.000000 6 N 6.844384 5.183651 5.417741 4.155315 4.673462 7 N 6.499661 5.211784 3.444940 4.008932 4.628675 8 N 5.327643 5.309042 3.604983 2.867283 3.621144 9 N 2.596559 7.624406 4.730261 4.191070 4.235417 10 N 9.324324 14.572524 11.555870 11.686223 11.591436 11 C 7.251180 5.110055 4.642768 4.574249 5.106139 12 C 5.598218 5.280071 4.839558 3.007006 3.667634 13 C 4.273581 5.769324 2.962028 2.344149 3.189728 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515062 3.609878 2.357350 2.456711 2.515620 16 C 5.021628 2.342412 3.625211 2.776889 2.478478 17 C 6.308381 1.345883 4.084861 4.159593 3.808994 18 C 7.042498 2.369018 3.624460 5.046846 4.811231 19 C 6.698347 3.614244 2.370423 4.869083 4.825962 20 C 5.531784 4.065520 1.370758 3.753574 3.869401 21 C 2.805792 5.808300 2.856881 2.389977 2.684933 22 C 1.767684 6.648092 4.167697 2.855954 2.967693 23 C 1.683940 8.378172 6.582271 4.419305 4.346304 24 C 2.555932 8.518781 6.050613 4.884166 4.850335 25 C 3.983919 9.739927 7.053201 6.339976 6.281832 26 C 4.668497 10.808015 8.402866 7.281489 7.189838 27 C 6.043542 11.980123 9.415934 8.618155 8.518565 28 C 6.746619 12.188981 9.271737 9.107837 9.025412 29 C 6.300377 11.259191 8.072057 8.381724 8.327962 30 C 4.995661 10.007292 6.871803 7.002018 6.964618 31 C 8.168894 13.495470 10.515169 10.530642 10.440653 32 H 8.279960 5.354384 5.189014 5.585651 6.052753 33 H 5.063363 5.665235 5.461222 2.689058 3.346023 34 H 4.731060 2.552091 4.517681 2.432074 1.978186 35 H 8.028245 2.585220 4.534032 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142719 7.646037 5.189884 5.071800 38 H 4.376775 10.838724 8.782627 7.122116 7.016996 39 H 6.727282 12.830933 10.437950 9.398328 9.282552 40 H 7.132943 11.617345 8.206405 9.012353 8.971442 41 H 4.948443 9.342688 5.934945 6.573759 6.568999 42 H 4.906926 6.217462 2.327463 3.293060 4.057093 43 H 3.944127 6.634431 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799754 14.336606 13 C 3.584748 2.424092 1.438577 4.690167 12.118504 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179457 2.853111 4.621745 12.013108 16 C 4.128958 3.707501 3.435529 5.555872 12.865215 17 C 4.739475 4.269672 4.386698 6.596369 13.653347 18 C 5.442745 4.455820 4.869030 6.835583 13.626791 19 C 5.496149 3.992869 4.448829 6.124677 12.862973 20 C 4.920893 3.306765 3.458129 5.023968 12.074682 21 C 5.697209 4.539466 3.750746 2.372510 9.903793 22 C 6.706237 5.797480 4.853112 1.337956 8.877898 23 C 8.483334 7.956755 6.840789 2.298984 7.750849 24 C 8.862135 7.982520 7.015903 1.337236 6.839944 25 C 10.280802 9.280531 8.375347 2.432201 5.372172 26 C 11.296729 10.455775 9.466784 3.707312 4.818527 27 C 12.609017 11.668510 10.729072 4.845613 3.498969 28 C 12.992475 11.834470 11.018373 5.045460 2.586909 29 C 12.126358 10.815542 10.102169 4.204045 3.501724 30 C 10.758557 9.499753 8.753997 2.822808 4.819816 31 C 14.394059 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861348 16.314734 33 H 2.145550 3.227011 2.126848 6.626832 14.082094 34 H 3.977156 4.111130 3.583501 5.762961 13.094671 35 H 6.245294 5.346589 5.871731 7.753990 14.288333 36 H 6.177095 4.664123 4.143041 2.547604 9.700064 37 H 9.221227 8.864561 7.693168 3.331043 7.686488 38 H 11.161200 10.527275 9.446362 4.062425 5.616076 39 H 13.418396 12.578627 11.588893 5.805576 3.479034 40 H 12.606886 11.148159 10.545012 4.840410 3.483190 41 H 10.143015 8.741482 8.103977 2.459256 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960936 43 H 4.001980 3.235300 2.078205 4.646492 11.916997 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244041 3.200696 1.544597 0.000000 15 C 3.969642 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706989 3.553290 2.558529 1.394249 17 C 4.464841 4.654802 4.681795 3.822807 2.388312 18 C 4.829429 5.421919 5.065573 4.349001 2.789473 19 C 4.705825 5.310036 4.400141 3.843200 2.413313 20 C 4.257868 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522047 3.585307 2.558310 3.597330 23 C 8.810224 7.226370 5.645935 4.717364 5.816127 24 C 8.980095 7.635350 5.698166 4.777196 5.733537 25 C 10.333737 9.060108 7.016693 6.142638 7.003924 26 C 11.459227 10.042817 8.131844 7.273149 8.208391 27 C 12.714977 11.361642 9.365682 8.529208 9.400271 28 C 12.954631 11.784580 9.624468 8.810891 9.551337 29 C 11.976524 10.966122 8.708479 7.909774 8.544229 30 C 10.638512 9.595866 7.369725 6.539951 7.217707 31 C 14.323018 13.191637 10.995853 10.203600 10.903066 32 H 1.077182 3.124939 4.439164 5.192285 4.710315 33 H 3.142129 1.075976 2.843078 3.315959 3.998920 34 H 4.270104 3.491403 3.787466 2.786791 2.173575 35 H 5.594876 6.364033 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906645 2.184959 2.662871 37 H 9.652970 7.958313 6.555196 5.661019 6.775030 38 H 11.450483 9.888705 8.170369 7.317115 8.344240 39 H 13.592614 12.154193 10.243024 9.413916 10.328703 40 H 12.348780 11.493777 9.159902 8.402484 8.915600 41 H 9.914945 9.036226 6.734868 5.929263 6.484219 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672921 4.970163 4.255710 2.982605 22 C 4.477660 5.648435 6.065570 5.463701 4.270987 23 C 6.409070 7.601733 8.196471 7.757488 6.631768 24 C 6.519629 7.605298 7.969099 7.362839 6.276772 25 C 7.820447 8.817041 9.060656 8.394190 7.386409 26 C 8.935027 9.967887 10.305246 9.708650 8.692781 27 C 10.156715 11.126686 11.373097 10.733007 9.773912 28 C 10.394773 11.263643 11.339579 10.606150 9.728413 29 C 9.460368 10.265130 10.226467 9.421726 8.585556 30 C 8.139174 9.001234 9.030695 8.243689 7.338583 31 C 11.752283 12.573120 12.587752 11.835167 11.010181 32 H 4.711198 4.820895 5.014515 4.970343 4.786035 33 H 4.038453 5.139223 6.064688 6.009276 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262563 8.460768 9.133946 8.766016 7.656206 38 H 8.974816 10.075893 10.551275 10.042989 8.984580 39 H 11.033704 12.027652 12.334390 11.736919 10.766976 40 H 9.877108 10.584375 10.405795 9.537258 8.792070 41 H 7.477794 8.271752 8.187960 7.327392 6.460648 42 H 4.063708 5.011430 5.099784 4.184248 2.939016 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547542 1.468014 0.000000 26 C 6.010456 4.719319 3.011774 2.500729 1.397178 27 C 7.205016 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203005 4.253064 2.785264 29 C 6.454879 5.534888 4.956617 3.746843 2.414286 30 C 5.092368 4.154119 3.784283 2.471717 1.397916 31 C 8.775005 7.728047 6.605788 5.681092 4.213312 32 H 6.493450 7.732353 9.825941 9.944631 11.274392 33 H 4.644019 5.315294 6.714486 7.299640 8.749057 34 H 3.870530 4.583443 6.219694 6.559725 7.924877 35 H 6.000107 7.053456 9.130953 8.871198 9.900869 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931295 38 H 6.191049 4.831543 2.704730 2.735677 2.158687 39 H 8.137432 6.859310 5.045370 4.639825 3.394118 40 H 6.934153 6.174696 5.898707 4.612131 3.394926 41 H 4.461772 3.764199 4.055198 2.659209 2.141463 42 H 2.690030 3.883689 6.084165 5.897227 7.090285 43 H 2.824692 3.557195 5.283769 5.475853 6.797069 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381502 0.000000 31 C 3.708230 2.445212 1.428048 2.447207 3.708840 32 H 12.433707 13.669891 13.855809 12.831344 11.510484 33 H 9.619305 10.968796 11.509257 10.800014 9.427968 34 H 8.924536 10.201570 10.579956 9.758795 8.417813 35 H 11.140976 12.162611 12.076065 10.946867 9.806291 36 H 6.237844 7.306336 7.293499 6.203944 4.908274 37 H 2.876026 4.206238 5.250976 5.289526 4.302835 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288227 9.436559 9.547713 8.533210 7.248834 43 H 7.799594 9.052604 9.415952 8.609928 7.284284 31 32 33 34 35 31 C 0.000000 32 H 15.207854 0.000000 33 H 12.928812 4.153570 0.000000 34 H 11.964324 4.994228 3.572078 0.000000 35 H 13.280475 5.614158 7.027090 4.251232 0.000000 36 H 8.608951 6.639790 5.408614 4.507400 5.821527 37 H 6.581282 10.686171 7.341754 6.964656 10.052454 38 H 4.567735 12.459285 9.360129 8.835125 11.415564 39 H 2.664615 14.568423 11.695902 11.010600 13.124812 40 H 2.667203 13.149481 11.415268 10.275585 11.068274 41 H 4.584696 10.739304 8.978310 7.870137 8.950769 42 H 10.869886 4.577122 3.827890 4.524859 6.133986 43 H 10.791521 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589911 2.204810 0.000000 39 H 8.304151 4.648185 2.447511 0.000000 40 H 6.526460 6.310842 4.945002 4.290606 0.000000 41 H 4.100060 4.783136 4.286676 4.943769 2.473746 42 H 2.673122 7.055217 8.455036 10.365363 8.872139 43 H 3.378780 6.106327 7.748869 9.869322 9.142177 41 42 43 41 H 0.000000 42 H 6.512738 0.000000 43 H 6.771171 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356218 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708251519 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356129610 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2547. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3286 3173. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2547. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2480 1691. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000516 -0.000000133 -0.000000321 2 9 -0.000001744 0.000001569 0.000000680 3 9 0.000000268 -0.000000018 0.000000094 4 8 -0.000001150 0.000000050 -0.000000433 5 1 -0.000001238 0.000000365 -0.000000158 6 7 -0.000002098 -0.000000205 -0.000001001 7 7 -0.000001080 -0.000000321 -0.000000698 8 7 -0.000001175 -0.000000399 -0.000000843 9 7 0.000000598 -0.000000165 0.000000117 10 7 0.000003294 -0.000000419 0.000000916 11 6 -0.000001692 -0.000000230 -0.000000814 12 6 -0.000001794 -0.000000344 -0.000000989 13 6 -0.000000652 -0.000000516 -0.000000721 14 6 -0.000000645 -0.000000052 -0.000000312 15 6 -0.000000662 0.000000376 0.000000093 16 6 -0.000001176 0.000000803 0.000000249 17 6 -0.000001218 0.000001212 0.000000571 18 6 -0.000000756 0.000001203 0.000000743 19 6 -0.000000258 0.000000826 0.000000576 20 6 -0.000000212 0.000000380 0.000000276 21 6 -0.000000045 -0.000000079 -0.000000102 22 6 0.000000023 -0.000000164 -0.000000088 23 6 0.000000008 -0.000000204 -0.000000173 24 6 0.000000633 -0.000000209 0.000000038 25 6 0.000001159 -0.000000259 0.000000223 26 6 0.000001181 -0.000000336 0.000000180 27 6 0.000001721 -0.000000396 0.000000338 28 6 0.000002271 -0.000000339 0.000000596 29 6 0.000002279 -0.000000261 0.000000642 30 6 0.000001719 -0.000000224 0.000000467 31 6 0.000002829 -0.000000370 0.000000796 32 1 -0.000001770 -0.000000115 -0.000000785 33 1 -0.000001957 -0.000000382 -0.000001098 34 1 -0.000001580 0.000000817 0.000000090 35 1 -0.000000766 0.000001545 0.000001037 36 1 0.000000367 -0.000000128 0.000000034 37 1 -0.000000111 -0.000000217 -0.000000251 38 1 0.000000760 -0.000000352 -0.000000008 39 1 0.000001734 -0.000000433 0.000000306 40 1 0.000002687 -0.000000234 0.000000839 41 1 0.000001711 -0.000000168 0.000000523 42 1 -0.000000242 -0.000000651 -0.000000655 43 1 -0.000000706 -0.000000822 -0.000000976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003294 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000056 RMS 0.000000013 Search for a local minimum. Step number 112 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 112 DE= 5.00D-12 DEPred=-2.59D-12 R=-1.93D+00 Trust test=-1.93D+00 RLast= 6.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00102 0.00372 0.00548 0.00641 0.01107 Eigenvalues --- 0.01190 0.01371 0.01522 0.01611 0.01839 Eigenvalues --- 0.01851 0.01879 0.01959 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02268 Eigenvalues --- 0.02309 0.02364 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03699 0.04741 0.05400 Eigenvalues --- 0.05568 0.06521 0.06585 0.07037 0.07446 Eigenvalues --- 0.07912 0.08248 0.09279 0.12240 0.12813 Eigenvalues --- 0.15274 0.15682 0.15902 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16148 0.16671 0.20157 0.21782 0.22056 Eigenvalues --- 0.22685 0.23028 0.23487 0.23602 0.23703 Eigenvalues --- 0.24009 0.24371 0.24842 0.24943 0.25036 Eigenvalues --- 0.25245 0.25803 0.25848 0.26240 0.27070 Eigenvalues --- 0.28260 0.29631 0.33218 0.33835 0.34852 Eigenvalues --- 0.34893 0.35408 0.35505 0.35801 0.35865 Eigenvalues --- 0.35879 0.35927 0.35954 0.36102 0.36260 Eigenvalues --- 0.36379 0.36477 0.37032 0.38346 0.40754 Eigenvalues --- 0.41232 0.41485 0.42240 0.42404 0.42986 Eigenvalues --- 0.43963 0.44959 0.45245 0.46248 0.46490 Eigenvalues --- 0.47054 0.47265 0.47451 0.48505 0.49968 Eigenvalues --- 0.50271 0.52255 0.52331 0.52639 0.53554 Eigenvalues --- 0.54217 0.54507 0.54703 0.56929 0.57216 Eigenvalues --- 0.61066 0.67236 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-3.90360223D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02111560D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002730 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 -0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 -0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 -0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 -0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 -0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 -0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 -0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 -0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 -0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 -0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 -0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85223 -0.00000 0.00000 -0.00000 -0.00000 -2.85223 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09301 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90183 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00000 -0.00000 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07765 -0.00000 0.00000 -0.00004 -0.00004 -3.07770 D80 0.06462 -0.00000 0.00000 -0.00004 -0.00004 0.06457 D81 0.07535 -0.00000 0.00000 -0.00005 -0.00005 0.07531 D82 -3.06556 -0.00000 0.00000 -0.00004 -0.00004 -3.06560 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00000 -0.00000 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 -0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.453132D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233981 5.336064 7.763116 2 9 0 -0.209404 7.358268 1.454108 3 9 0 3.029548 10.099841 4.840812 4 8 0 2.783137 5.893664 5.091164 5 1 0 1.838050 5.707569 5.036013 6 7 0 4.851968 6.240117 1.504166 7 7 0 4.808761 8.241240 2.550049 8 7 0 4.710840 7.232909 3.444442 9 7 0 1.916311 7.709220 8.767770 10 7 0 -0.156717 9.187811 15.911223 11 6 0 4.895023 7.593334 1.406763 12 6 0 4.725923 6.052027 2.801494 13 6 0 4.463371 7.507984 4.834620 14 6 0 2.973946 7.286569 5.178664 15 6 0 2.074389 8.054477 4.161653 16 6 0 1.282075 7.344780 3.260265 17 6 0 0.549351 8.050801 2.323643 18 6 0 0.525395 9.443960 2.303935 19 6 0 1.347033 10.131584 3.171369 20 6 0 2.119878 9.440129 4.055791 21 6 0 2.621986 7.813804 6.505054 22 6 0 2.249860 7.098282 7.625131 23 6 0 1.780213 5.496556 9.376804 24 6 0 1.658579 6.838349 9.749278 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069383 6.441028 12.146908 27 6 0 0.701799 6.917129 13.391354 28 6 0 0.532258 8.290733 13.584710 29 6 0 0.734614 9.179573 12.524848 30 6 0 1.101637 8.693342 11.284921 31 6 0 0.152068 8.786248 14.868938 32 1 0 4.999117 8.114563 0.469851 33 1 0 4.645946 5.110884 3.316837 34 1 0 1.267084 6.266242 3.226290 35 1 0 -0.180101 9.936445 1.642546 36 1 0 2.637968 8.887359 6.627330 37 1 0 1.614067 4.623521 9.985538 38 1 0 1.201872 5.376797 12.016263 39 1 0 0.546989 6.233939 14.213248 40 1 0 0.602803 10.240440 12.678930 41 1 0 1.259910 9.370019 10.458571 42 1 0 4.745250 8.537400 5.020324 43 1 0 5.057016 6.840065 5.455604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061375 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443751 4.555198 0.964812 0.000000 6 N 6.844386 5.183652 5.417739 4.155315 4.673462 7 N 6.499662 5.211785 3.444937 4.008931 4.628675 8 N 5.327645 5.309044 3.604982 2.867283 3.621144 9 N 2.596559 7.624401 4.730261 4.191070 4.235416 10 N 9.324325 14.572514 11.555868 11.686223 11.591435 11 C 7.251181 5.110056 4.642765 4.574248 5.106138 12 C 5.598221 5.280073 4.839556 3.007007 3.667634 13 C 4.273582 5.769325 2.962028 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408633 1.950346 15 C 4.515061 3.609878 2.357350 2.456711 2.515620 16 C 5.021626 2.342412 3.625211 2.776889 2.478477 17 C 6.308378 1.345883 4.084860 4.159592 3.808994 18 C 7.042495 2.369018 3.624460 5.046845 4.811230 19 C 6.698345 3.614244 2.370423 4.869083 4.825962 20 C 5.531783 4.065520 1.370758 3.753574 3.869401 21 C 2.805791 5.808299 2.856881 2.389977 2.684933 22 C 1.767684 6.648089 4.167697 2.855955 2.967693 23 C 1.683940 8.378166 6.582271 4.419306 4.346302 24 C 2.555932 8.518774 6.050613 4.884166 4.850334 25 C 3.983919 9.739920 7.053200 6.339976 6.281830 26 C 4.668498 10.807988 8.402869 7.281489 7.189829 27 C 6.043543 11.980097 9.415935 8.618155 8.518557 28 C 6.746620 12.188973 9.271735 9.107838 9.025411 29 C 6.300378 11.259201 8.072052 8.381724 8.327967 30 C 4.995661 10.007304 6.871799 7.002018 6.964625 31 C 8.168895 13.495460 10.515166 10.530642 10.440652 32 H 8.279961 5.354384 5.189011 5.585651 6.052752 33 H 5.063366 5.665237 5.461221 2.689059 3.346024 34 H 4.731058 2.552091 4.517681 2.432074 1.978185 35 H 8.028242 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142713 7.646037 5.189883 5.071798 38 H 4.376776 10.838683 8.782633 7.122116 7.016981 39 H 6.727283 12.830896 10.437953 9.398328 9.282540 40 H 7.132944 11.617368 8.206397 9.012354 8.971452 41 H 4.948443 9.342719 5.934937 6.573761 6.569013 42 H 4.906927 6.217463 2.327462 3.293060 4.057093 43 H 3.944130 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970966 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799755 14.336608 13 C 3.584748 2.424092 1.438577 4.690169 12.118505 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621743 12.013104 16 C 4.128959 3.707501 3.435530 5.555869 12.865209 17 C 4.739476 4.269672 4.386699 6.596365 13.653338 18 C 5.442745 4.455820 4.869030 6.835579 13.626782 19 C 5.496148 3.992868 4.448829 6.124674 12.862965 20 C 4.920892 3.306763 3.458128 5.023966 12.074677 21 C 5.697209 4.539465 3.750746 2.372510 9.903793 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483336 7.956757 6.840791 2.298984 7.750851 24 C 8.862137 7.982521 7.015906 1.337236 6.839945 25 C 10.280803 9.280531 8.375349 2.432201 5.372172 26 C 11.296737 10.455784 9.466795 3.707313 4.818527 27 C 12.609023 11.668517 10.729081 4.845613 3.498969 28 C 12.992477 11.834469 11.018374 5.045460 2.586909 29 C 12.126353 10.815533 10.102161 4.204043 3.501724 30 C 10.758553 9.499744 8.753989 2.822806 4.819816 31 C 14.394060 13.180927 12.398160 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314731 33 H 2.145550 3.227011 2.126848 6.626835 14.082097 34 H 3.977158 4.111130 3.583503 5.762958 13.094666 35 H 6.245295 5.346590 5.871732 7.753986 14.288321 36 H 6.177095 4.664122 4.143041 2.547604 9.700062 37 H 9.221229 8.864562 7.693169 3.331043 7.686491 38 H 11.161214 10.527292 9.446382 4.062428 5.616076 39 H 13.418407 12.578639 11.588908 5.805577 3.479034 40 H 12.606877 11.148144 10.544999 4.840408 3.483190 41 H 10.143004 8.741465 8.103960 2.459253 5.636616 42 H 4.201460 2.488775 2.046042 4.767822 11.960936 43 H 4.001980 3.235301 2.078205 4.646494 11.917000 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706990 3.553291 2.558529 1.394249 17 C 4.464841 4.654804 4.681796 3.822807 2.388312 18 C 4.829429 5.421920 5.065573 4.349001 2.789473 19 C 4.705823 5.310036 4.400141 3.843200 2.413313 20 C 4.257866 4.454656 3.135557 2.574508 1.390433 21 C 5.586400 4.609422 2.504910 1.470089 2.418535 22 C 6.775696 5.522048 3.585308 2.558310 3.597329 23 C 8.810225 7.226373 5.645938 4.717364 5.816124 24 C 8.980095 7.635352 5.698169 4.777196 5.733534 25 C 10.333737 9.060110 7.016695 6.142638 7.003921 26 C 11.459234 10.042827 8.131857 7.273151 8.208383 27 C 12.714983 11.361651 9.365694 8.529209 9.400263 28 C 12.954631 11.784582 9.624469 8.810890 9.551334 29 C 11.976517 10.966117 8.708470 7.909772 8.544230 30 C 10.638505 9.595860 7.369715 6.539948 7.217710 31 C 14.323017 13.191639 10.995855 10.203600 10.903062 32 H 1.077182 3.124939 4.439164 5.192284 4.710313 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270104 3.491405 3.787467 2.786791 2.173575 35 H 5.594876 6.364034 6.135845 5.428994 3.869163 36 H 5.832934 5.199586 2.906644 2.184959 2.662870 37 H 9.652971 7.958315 6.555198 5.661019 6.775028 38 H 11.450497 9.888723 8.170393 7.317119 8.344229 39 H 13.592623 12.154206 10.243042 9.413918 10.328692 40 H 12.348768 11.493767 9.159885 8.402480 8.915605 41 H 9.914932 9.036214 6.734847 5.929259 6.484228 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541750 4.672920 4.970161 4.255709 2.982605 22 C 4.477658 5.648433 6.065568 5.463699 4.270986 23 C 6.409065 7.601728 8.196466 7.757484 6.631766 24 C 6.519625 7.605292 7.969093 7.362835 6.276770 25 C 7.820443 8.817035 9.060649 8.394185 7.386406 26 C 8.935011 9.967865 10.305225 9.708635 8.692774 27 C 10.156700 11.126665 11.373076 10.732993 9.773904 28 C 10.394768 11.263635 11.339571 10.606143 9.728409 29 C 9.460374 10.265137 10.226473 9.421728 8.585556 30 C 8.139181 9.001243 9.030703 8.243694 7.338584 31 C 11.752277 12.573112 12.587743 11.835159 11.010176 32 H 4.711197 4.820895 5.014514 4.970341 4.786033 33 H 4.038455 5.139225 6.064690 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893363 2.680818 37 H 7.262559 8.460763 9.133941 8.766012 7.656204 38 H 8.974791 10.075860 10.551244 10.042969 8.984570 39 H 11.033682 12.027622 12.334360 11.736899 10.766966 40 H 9.877120 10.584392 10.405811 9.537267 8.792073 41 H 7.477814 8.271777 8.187984 7.327407 6.460654 42 H 4.063709 5.011431 5.099785 4.184249 2.939017 43 H 4.395956 5.620863 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719320 3.011774 2.500730 1.397178 27 C 7.205017 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253065 2.785265 29 C 6.454876 5.534887 4.956619 3.746843 2.414286 30 C 5.092365 4.154118 3.784285 2.471717 1.397916 31 C 8.775004 7.728047 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825941 9.944631 11.274392 33 H 4.644020 5.315296 6.714490 7.299643 8.749060 34 H 3.870529 4.583441 6.219690 6.559721 7.924873 35 H 6.000106 7.053452 9.130947 8.871191 9.900860 36 H 1.080614 2.084953 4.448921 3.860596 4.914488 37 H 4.827793 3.478534 1.077196 2.227838 2.931297 38 H 6.191054 4.831546 2.704729 2.735678 2.158688 39 H 8.137435 6.859311 5.045370 4.639825 3.394118 40 H 6.934149 6.174694 5.898709 4.612131 3.394926 41 H 4.461766 3.764197 4.055200 2.659209 2.141463 42 H 2.690030 3.883690 6.084167 5.897229 7.090287 43 H 2.824692 3.557197 5.283774 5.475857 6.797074 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422923 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433712 13.669895 13.855807 12.831337 11.510477 33 H 9.619316 10.968806 11.509261 10.800010 9.427963 34 H 8.924520 10.201555 10.579952 9.758801 8.417821 35 H 11.140950 12.162586 12.076054 10.946874 9.806301 36 H 6.237847 7.306338 7.293497 6.203939 4.908269 37 H 2.876027 4.206239 5.250979 5.289531 4.302839 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288243 9.436573 9.547714 8.533198 7.248821 43 H 7.799616 9.052623 9.415957 8.609917 7.284270 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928816 4.153570 0.000000 34 H 11.964319 4.994228 3.572080 0.000000 35 H 13.280464 5.614157 7.027091 4.251232 0.000000 36 H 8.608950 6.639789 5.408614 4.507400 5.821526 37 H 6.581286 10.686171 7.341757 6.964651 10.052448 38 H 4.567735 12.459296 9.360148 8.835099 11.415526 39 H 2.664615 14.568430 11.695917 11.010578 13.124776 40 H 2.667203 13.149470 11.415259 10.275599 11.068294 41 H 4.584696 10.739291 8.978299 7.870157 8.950797 42 H 10.869887 4.577122 3.827890 4.524860 6.133987 43 H 10.791525 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589917 2.204806 0.000000 39 H 8.304154 4.648186 2.447511 0.000000 40 H 6.526453 6.310847 4.945001 4.290606 0.000000 41 H 4.100050 4.783140 4.286676 4.943769 2.473745 42 H 2.673122 7.055218 8.455063 10.365384 8.872117 43 H 3.378780 6.106331 7.748905 9.869350 9.142156 41 42 43 41 H 0.000000 42 H 6.512709 0.000000 43 H 6.771142 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356216 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709463802 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357341886 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3415 258. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2480 1691. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000564 -0.000000158 -0.000000362 2 9 -0.000001727 0.000001598 0.000000705 3 9 0.000000263 0.000000004 0.000000090 4 8 -0.000001143 0.000000016 -0.000000407 5 1 -0.000001221 0.000000377 -0.000000154 6 7 -0.000002155 -0.000000221 -0.000000984 7 7 -0.000001138 -0.000000342 -0.000000725 8 7 -0.000001158 -0.000000431 -0.000000786 9 7 0.000000604 -0.000000174 0.000000074 10 7 0.000003290 -0.000000412 0.000000930 11 6 -0.000001608 -0.000000187 -0.000000827 12 6 -0.000001779 -0.000000338 -0.000001017 13 6 -0.000000650 -0.000000527 -0.000000718 14 6 -0.000000622 -0.000000058 -0.000000250 15 6 -0.000000685 0.000000456 0.000000068 16 6 -0.000001214 0.000000811 0.000000217 17 6 -0.000001238 0.000001181 0.000000531 18 6 -0.000000737 0.000001205 0.000000756 19 6 -0.000000214 0.000000761 0.000000619 20 6 -0.000000249 0.000000410 0.000000235 21 6 -0.000000039 -0.000000143 -0.000000096 22 6 0.000000084 -0.000000079 -0.000000104 23 6 0.000000029 -0.000000200 -0.000000145 24 6 0.000000559 -0.000000210 0.000000036 25 6 0.000001182 -0.000000263 0.000000253 26 6 0.000001184 -0.000000328 0.000000179 27 6 0.000001741 -0.000000347 0.000000358 28 6 0.000002268 -0.000000335 0.000000596 29 6 0.000002247 -0.000000281 0.000000658 30 6 0.000001711 -0.000000214 0.000000485 31 6 0.000002845 -0.000000398 0.000000743 32 1 -0.000001769 -0.000000116 -0.000000790 33 1 -0.000001964 -0.000000381 -0.000001087 34 1 -0.000001580 0.000000824 0.000000093 35 1 -0.000000774 0.000001545 0.000001026 36 1 0.000000375 -0.000000130 0.000000030 37 1 -0.000000109 -0.000000236 -0.000000225 38 1 0.000000784 -0.000000369 -0.000000016 39 1 0.000001743 -0.000000429 0.000000304 40 1 0.000002679 -0.000000247 0.000000834 41 1 0.000001695 -0.000000170 0.000000510 42 1 -0.000000239 -0.000000650 -0.000000650 43 1 -0.000000705 -0.000000815 -0.000000985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003290 RMS 0.000000947 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 0.000000014 Search for a local minimum. Step number 113 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 113 DE= -1.36D-12 DEPred=-4.45D-12 R= 3.06D-01 Trust test= 3.06D-01 RLast= 8.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00103 0.00377 0.00548 0.00640 0.01105 Eigenvalues --- 0.01189 0.01368 0.01523 0.01611 0.01839 Eigenvalues --- 0.01856 0.01880 0.01952 0.02074 0.02119 Eigenvalues --- 0.02122 0.02161 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02268 Eigenvalues --- 0.02309 0.02364 0.02474 0.02492 0.02523 Eigenvalues --- 0.02639 0.03565 0.03698 0.04741 0.05400 Eigenvalues --- 0.05568 0.06522 0.06589 0.07052 0.07446 Eigenvalues --- 0.07914 0.08248 0.09278 0.12243 0.12813 Eigenvalues --- 0.15286 0.15680 0.15901 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16048 0.16144 Eigenvalues --- 0.16147 0.16672 0.20151 0.21778 0.22056 Eigenvalues --- 0.22681 0.23027 0.23482 0.23602 0.23703 Eigenvalues --- 0.24009 0.24374 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25805 0.25849 0.26239 0.27077 Eigenvalues --- 0.28264 0.29626 0.33221 0.33827 0.34850 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35927 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36477 0.37028 0.38325 0.40758 Eigenvalues --- 0.41232 0.41467 0.42237 0.42407 0.42985 Eigenvalues --- 0.43959 0.44956 0.45240 0.46247 0.46487 Eigenvalues --- 0.47054 0.47265 0.47449 0.48507 0.49965 Eigenvalues --- 0.50273 0.52251 0.52321 0.52641 0.53568 Eigenvalues --- 0.54215 0.54500 0.54698 0.56929 0.57221 Eigenvalues --- 0.61059 0.67200 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-4.31831620D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02708502D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002591 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 -0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 0.00000 0.00000 2.91886 R19 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 -0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 -0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 -0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 -0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 -0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 -0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13431 D5 -2.85223 0.00000 0.00000 0.00000 0.00000 -2.85223 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90183 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00000 0.00000 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07770 0.00000 0.00000 0.00004 0.00004 -3.07766 D80 0.06457 0.00000 0.00000 0.00004 0.00004 0.06462 D81 0.07531 0.00000 0.00000 0.00004 0.00004 0.07535 D82 -3.06560 0.00000 0.00000 0.00004 0.00004 -3.06556 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 -0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.181882D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233965 5.336064 7.763113 2 9 0 -0.209399 7.358288 1.454100 3 9 0 3.029559 10.099840 4.840815 4 8 0 2.783125 5.893664 5.091162 5 1 0 1.838037 5.707574 5.036009 6 7 0 4.851964 6.240106 1.504169 7 7 0 4.808768 8.241230 2.550052 8 7 0 4.710839 7.232899 3.444444 9 7 0 1.916308 7.709221 8.767770 10 7 0 -0.156710 9.187807 15.911227 11 6 0 4.895028 7.593324 1.406766 12 6 0 4.725916 6.052017 2.801496 13 6 0 4.463369 7.507975 4.834623 14 6 0 2.973941 7.286568 5.178664 15 6 0 2.074390 8.054482 4.161651 16 6 0 1.282075 7.344790 3.260261 17 6 0 0.549357 8.050816 2.323638 18 6 0 0.525409 9.443975 2.303930 19 6 0 1.347049 10.131593 3.171367 20 6 0 2.119888 9.440133 4.055791 21 6 0 2.621983 7.813804 6.505053 22 6 0 2.249853 7.098283 7.625129 23 6 0 1.780201 5.496557 9.376802 24 6 0 1.658574 6.838350 9.749277 25 6 0 1.271825 7.320941 11.080665 26 6 0 1.069428 6.441031 12.146920 27 6 0 0.701846 6.917131 13.391366 28 6 0 0.532261 8.290731 13.584712 29 6 0 0.734570 9.179568 12.524839 30 6 0 1.101592 8.693338 11.284911 31 6 0 0.152073 8.786245 14.868941 32 1 0 4.999128 8.114552 0.469854 33 1 0 4.645931 5.110874 3.316838 34 1 0 1.267079 6.266252 3.226285 35 1 0 -0.180082 9.936464 1.642540 36 1 0 2.637970 8.887359 6.627331 37 1 0 1.614049 4.623523 9.985536 38 1 0 1.201954 5.376804 12.016282 39 1 0 0.547072 6.233944 14.213269 40 1 0 0.602725 10.240432 12.678914 41 1 0 1.259830 9.370013 10.458553 42 1 0 4.745253 8.537389 5.020327 43 1 0 5.057009 6.840052 5.455607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061378 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780624 4.443751 4.555198 0.964812 0.000000 6 N 6.844384 5.183650 5.417741 4.155315 4.673462 7 N 6.499661 5.211784 3.444940 4.008932 4.628675 8 N 5.327643 5.309042 3.604983 2.867283 3.621144 9 N 2.596559 7.624405 4.730261 4.191070 4.235417 10 N 9.324324 14.572524 11.555870 11.686223 11.591436 11 C 7.251180 5.110055 4.642768 4.574249 5.106139 12 C 5.598218 5.280071 4.839558 3.007006 3.667634 13 C 4.273581 5.769324 2.962028 2.344149 3.189728 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515062 3.609878 2.357350 2.456711 2.515620 16 C 5.021628 2.342412 3.625211 2.776889 2.478478 17 C 6.308381 1.345883 4.084861 4.159593 3.808994 18 C 7.042498 2.369018 3.624460 5.046846 4.811231 19 C 6.698347 3.614244 2.370423 4.869083 4.825962 20 C 5.531784 4.065520 1.370758 3.753575 3.869401 21 C 2.805792 5.808300 2.856881 2.389977 2.684933 22 C 1.767684 6.648092 4.167697 2.855954 2.967693 23 C 1.683940 8.378172 6.582271 4.419305 4.346304 24 C 2.555932 8.518780 6.050613 4.884166 4.850335 25 C 3.983919 9.739927 7.053201 6.339976 6.281832 26 C 4.668497 10.808013 8.402866 7.281489 7.189837 27 C 6.043542 11.980122 9.415934 8.618155 8.518565 28 C 6.746619 12.188981 9.271737 9.107837 9.025412 29 C 6.300377 11.259192 8.072057 8.381724 8.327962 30 C 4.995661 10.007293 6.871803 7.002018 6.964618 31 C 8.168894 13.495469 10.515169 10.530642 10.440653 32 H 8.279960 5.354384 5.189014 5.585651 6.052752 33 H 5.063363 5.665235 5.461222 2.689058 3.346023 34 H 4.731060 2.552091 4.517681 2.432074 1.978185 35 H 8.028245 2.585220 4.534032 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142719 7.646037 5.189884 5.071800 38 H 4.376775 10.838722 8.782627 7.122116 7.016995 39 H 6.727282 12.830932 10.437950 9.398328 9.282551 40 H 7.132943 11.617347 8.206404 9.012353 8.971443 41 H 4.948443 9.342690 5.934944 6.573759 6.569000 42 H 4.906926 6.217462 2.327463 3.293060 4.057093 43 H 3.944127 6.634431 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799754 14.336606 13 C 3.584748 2.424092 1.438577 4.690167 12.118504 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179457 2.853111 4.621745 12.013108 16 C 4.128958 3.707500 3.435529 5.555872 12.865215 17 C 4.739475 4.269672 4.386698 6.596369 13.653347 18 C 5.442745 4.455820 4.869030 6.835583 13.626791 19 C 5.496149 3.992869 4.448829 6.124677 12.862972 20 C 4.920893 3.306765 3.458129 5.023968 12.074681 21 C 5.697209 4.539466 3.750746 2.372510 9.903793 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483334 7.956755 6.840789 2.298984 7.750849 24 C 8.862135 7.982520 7.015903 1.337236 6.839944 25 C 10.280802 9.280531 8.375347 2.432201 5.372172 26 C 11.296729 10.455775 9.466784 3.707312 4.818527 27 C 12.609017 11.668510 10.729072 4.845613 3.498969 28 C 12.992475 11.834470 11.018373 5.045460 2.586909 29 C 12.126357 10.815541 10.102168 4.204045 3.501724 30 C 10.758557 9.499753 8.753997 2.822808 4.819816 31 C 14.394059 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861348 16.314734 33 H 2.145550 3.227011 2.126848 6.626832 14.082094 34 H 3.977156 4.111129 3.583501 5.762961 13.094671 35 H 6.245294 5.346589 5.871731 7.753990 14.288333 36 H 6.177095 4.664123 4.143041 2.547604 9.700064 37 H 9.221227 8.864561 7.693168 3.331043 7.686488 38 H 11.161200 10.527276 9.446362 4.062426 5.616076 39 H 13.418397 12.578628 11.588894 5.805576 3.479034 40 H 12.606885 11.148158 10.545012 4.840410 3.483190 41 H 10.143014 8.741481 8.103977 2.459256 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960936 43 H 4.001980 3.235300 2.078205 4.646492 11.916997 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244041 3.200696 1.544597 0.000000 15 C 3.969642 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706989 3.553290 2.558529 1.394249 17 C 4.464841 4.654802 4.681795 3.822807 2.388312 18 C 4.829429 5.421919 5.065573 4.349001 2.789473 19 C 4.705825 5.310036 4.400141 3.843200 2.413313 20 C 4.257868 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522047 3.585307 2.558310 3.597330 23 C 8.810224 7.226370 5.645936 4.717364 5.816127 24 C 8.980095 7.635350 5.698166 4.777196 5.733536 25 C 10.333737 9.060108 7.016693 6.142638 7.003924 26 C 11.459227 10.042817 8.131844 7.273149 8.208391 27 C 12.714977 11.361642 9.365683 8.529208 9.400270 28 C 12.954631 11.784580 9.624468 8.810891 9.551337 29 C 11.976524 10.966121 8.708478 7.909774 8.544229 30 C 10.638512 9.595865 7.369725 6.539951 7.217707 31 C 14.323018 13.191637 10.995853 10.203600 10.903065 32 H 1.077182 3.124939 4.439164 5.192285 4.710314 33 H 3.142129 1.075976 2.843078 3.315959 3.998920 34 H 4.270103 3.491403 3.787466 2.786791 2.173575 35 H 5.594876 6.364033 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906645 2.184959 2.662871 37 H 9.652970 7.958313 6.555196 5.661019 6.775030 38 H 11.450484 9.888706 8.170370 7.317115 8.344240 39 H 13.592614 12.154193 10.243024 9.413916 10.328702 40 H 12.348779 11.493777 9.159901 8.402484 8.915600 41 H 9.914945 9.036225 6.734867 5.929263 6.484219 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672921 4.970163 4.255710 2.982605 22 C 4.477660 5.648435 6.065570 5.463701 4.270987 23 C 6.409069 7.601733 8.196471 7.757487 6.631768 24 C 6.519629 7.605298 7.969099 7.362839 6.276772 25 C 7.820447 8.817041 9.060656 8.394190 7.386409 26 C 8.935026 9.967886 10.305245 9.708649 8.692781 27 C 10.156714 11.126685 11.373096 10.733007 9.773911 28 C 10.394773 11.263643 11.339579 10.606149 9.728413 29 C 9.460369 10.265130 10.226468 9.421726 8.585556 30 C 8.139174 9.001234 9.030696 8.243690 7.338583 31 C 11.752283 12.573120 12.587752 11.835167 11.010181 32 H 4.711198 4.820895 5.014515 4.970343 4.786035 33 H 4.038453 5.139223 6.064688 6.009276 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262563 8.460768 9.133946 8.766016 7.656206 38 H 8.974814 10.075891 10.551274 10.042988 8.984580 39 H 11.033703 12.027651 12.334388 11.736918 10.766976 40 H 9.877109 10.584376 10.405797 9.537259 8.792070 41 H 7.477796 8.271753 8.187962 7.327393 6.460648 42 H 4.063708 5.011430 5.099784 4.184248 2.939017 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547542 1.468014 0.000000 26 C 6.010457 4.719319 3.011774 2.500729 1.397178 27 C 7.205016 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203005 4.253064 2.785264 29 C 6.454879 5.534888 4.956617 3.746843 2.414286 30 C 5.092368 4.154119 3.784283 2.471717 1.397916 31 C 8.775005 7.728047 6.605788 5.681092 4.213312 32 H 6.493450 7.732353 9.825941 9.944630 11.274392 33 H 4.644019 5.315294 6.714486 7.299640 8.749057 34 H 3.870530 4.583443 6.219694 6.559725 7.924877 35 H 6.000107 7.053456 9.130953 8.871198 9.900869 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931295 38 H 6.191049 4.831543 2.704730 2.735678 2.158687 39 H 8.137432 6.859310 5.045370 4.639825 3.394118 40 H 6.934153 6.174696 5.898707 4.612131 3.394926 41 H 4.461772 3.764199 4.055198 2.659209 2.141463 42 H 2.690030 3.883689 6.084165 5.897227 7.090285 43 H 2.824691 3.557195 5.283770 5.475853 6.797069 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381502 0.000000 31 C 3.708230 2.445212 1.428048 2.447207 3.708840 32 H 12.433707 13.669891 13.855809 12.831343 11.510483 33 H 9.619305 10.968796 11.509257 10.800014 9.427967 34 H 8.924536 10.201569 10.579956 9.758795 8.417814 35 H 11.140975 12.162610 12.076065 10.946868 9.806292 36 H 6.237844 7.306336 7.293499 6.203944 4.908274 37 H 2.876026 4.206238 5.250976 5.289527 4.302835 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288228 9.436560 9.547713 8.533210 7.248834 43 H 7.799595 9.052605 9.415953 8.609928 7.284283 31 32 33 34 35 31 C 0.000000 32 H 15.207854 0.000000 33 H 12.928812 4.153570 0.000000 34 H 11.964324 4.994228 3.572078 0.000000 35 H 13.280475 5.614158 7.027090 4.251232 0.000000 36 H 8.608951 6.639790 5.408614 4.507400 5.821527 37 H 6.581282 10.686171 7.341754 6.964655 10.052454 38 H 4.567735 12.459285 9.360129 8.835124 11.415562 39 H 2.664615 14.568423 11.695903 11.010599 13.124811 40 H 2.667203 13.149481 11.415267 10.275586 11.068276 41 H 4.584696 10.739303 8.978309 7.870139 8.950771 42 H 10.869886 4.577122 3.827890 4.524859 6.133986 43 H 10.791521 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589911 2.204809 0.000000 39 H 8.304151 4.648185 2.447511 0.000000 40 H 6.526460 6.310843 4.945002 4.290606 0.000000 41 H 4.100059 4.783136 4.286676 4.943769 2.473746 42 H 2.673122 7.055217 8.455037 10.365364 8.872138 43 H 3.378780 6.106328 7.748871 9.869324 9.142176 41 42 43 41 H 0.000000 42 H 6.512736 0.000000 43 H 6.771170 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356218 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708311614 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356189703 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= -0.000039 0.000022 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1531. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2539 365. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1531. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2963 851. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000508 -0.000000134 -0.000000311 2 9 -0.000001747 0.000001567 0.000000678 3 9 0.000000261 -0.000000027 0.000000088 4 8 -0.000001152 0.000000056 -0.000000434 5 1 -0.000001239 0.000000363 -0.000000159 6 7 -0.000002094 -0.000000199 -0.000001001 7 7 -0.000001072 -0.000000320 -0.000000701 8 7 -0.000001180 -0.000000401 -0.000000840 9 7 0.000000602 -0.000000165 0.000000113 10 7 0.000003291 -0.000000419 0.000000917 11 6 -0.000001699 -0.000000235 -0.000000816 12 6 -0.000001791 -0.000000345 -0.000000992 13 6 -0.000000656 -0.000000516 -0.000000716 14 6 -0.000000642 -0.000000051 -0.000000315 15 6 -0.000000664 0.000000380 0.000000094 16 6 -0.000001167 0.000000800 0.000000262 17 6 -0.000001219 0.000001208 0.000000566 18 6 -0.000000756 0.000001211 0.000000744 19 6 -0.000000259 0.000000832 0.000000576 20 6 -0.000000204 0.000000377 0.000000282 21 6 -0.000000047 -0.000000075 -0.000000102 22 6 0.000000014 -0.000000162 -0.000000091 23 6 0.000000001 -0.000000206 -0.000000178 24 6 0.000000637 -0.000000211 0.000000045 25 6 0.000001159 -0.000000257 0.000000221 26 6 0.000001182 -0.000000336 0.000000178 27 6 0.000001718 -0.000000399 0.000000341 28 6 0.000002267 -0.000000336 0.000000600 29 6 0.000002280 -0.000000257 0.000000642 30 6 0.000001719 -0.000000225 0.000000466 31 6 0.000002837 -0.000000371 0.000000791 32 1 -0.000001770 -0.000000116 -0.000000783 33 1 -0.000001957 -0.000000382 -0.000001098 34 1 -0.000001581 0.000000816 0.000000089 35 1 -0.000000766 0.000001545 0.000001037 36 1 0.000000367 -0.000000131 0.000000033 37 1 -0.000000111 -0.000000217 -0.000000252 38 1 0.000000759 -0.000000352 -0.000000007 39 1 0.000001734 -0.000000432 0.000000305 40 1 0.000002687 -0.000000235 0.000000839 41 1 0.000001712 -0.000000168 0.000000525 42 1 -0.000000243 -0.000000653 -0.000000656 43 1 -0.000000704 -0.000000822 -0.000000976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003291 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000060 RMS 0.000000014 Search for a local minimum. Step number 114 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 114 DE= -3.64D-12 DEPred=-4.18D-12 R= 8.70D-01 Trust test= 8.70D-01 RLast= 8.48D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00104 0.00370 0.00547 0.00640 0.01108 Eigenvalues --- 0.01189 0.01372 0.01522 0.01611 0.01839 Eigenvalues --- 0.01851 0.01879 0.01959 0.02074 0.02119 Eigenvalues --- 0.02122 0.02158 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02364 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03702 0.04730 0.05399 Eigenvalues --- 0.05568 0.06522 0.06586 0.07038 0.07447 Eigenvalues --- 0.07914 0.08248 0.09279 0.12240 0.12814 Eigenvalues --- 0.15289 0.15682 0.15901 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16148 0.16676 0.20152 0.21787 0.22056 Eigenvalues --- 0.22683 0.23028 0.23486 0.23602 0.23704 Eigenvalues --- 0.24009 0.24374 0.24843 0.24943 0.25036 Eigenvalues --- 0.25246 0.25804 0.25848 0.26247 0.27076 Eigenvalues --- 0.28265 0.29639 0.33220 0.33824 0.34849 Eigenvalues --- 0.34893 0.35408 0.35505 0.35801 0.35865 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36476 0.37032 0.38344 0.40757 Eigenvalues --- 0.41232 0.41480 0.42231 0.42397 0.42985 Eigenvalues --- 0.43957 0.44954 0.45245 0.46248 0.46490 Eigenvalues --- 0.47054 0.47265 0.47449 0.48512 0.49966 Eigenvalues --- 0.50271 0.52251 0.52301 0.52641 0.53557 Eigenvalues --- 0.54215 0.54497 0.54705 0.56933 0.57224 Eigenvalues --- 0.61066 0.67212 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-4.49171965D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03603837D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002872 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 -0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 -0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 -0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 -0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 -0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 -0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 -0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 -0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 -0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 -0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 -0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85223 -0.00000 0.00000 -0.00000 -0.00000 -2.85223 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09301 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90183 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00000 -0.00000 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07766 -0.00000 0.00000 -0.00005 -0.00005 -3.07770 D80 0.06462 -0.00000 0.00000 -0.00004 -0.00004 0.06457 D81 0.07535 -0.00000 0.00000 -0.00005 -0.00005 0.07530 D82 -3.06556 -0.00000 0.00000 -0.00005 -0.00005 -3.06561 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00000 -0.00000 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.980600D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233982 5.336064 7.763116 2 9 0 -0.209405 7.358266 1.454110 3 9 0 3.029548 10.099841 4.840812 4 8 0 2.783138 5.893664 5.091164 5 1 0 1.838052 5.707568 5.036013 6 7 0 4.851968 6.240118 1.504166 7 7 0 4.808760 8.241241 2.550049 8 7 0 4.710840 7.232910 3.444441 9 7 0 1.916312 7.709220 8.767770 10 7 0 -0.156718 9.187811 15.911222 11 6 0 4.895022 7.593335 1.406763 12 6 0 4.725924 6.052028 2.801493 13 6 0 4.463372 7.507985 4.834620 14 6 0 2.973947 7.286569 5.178664 15 6 0 2.074388 8.054477 4.161653 16 6 0 1.282074 7.344779 3.260266 17 6 0 0.549350 8.050799 2.323644 18 6 0 0.525393 9.443958 2.303936 19 6 0 1.347031 10.131583 3.171369 20 6 0 2.119877 9.440128 4.055791 21 6 0 2.621987 7.813804 6.505054 22 6 0 2.249861 7.098282 7.625131 23 6 0 1.780214 5.496556 9.376804 24 6 0 1.658580 6.838349 9.749277 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069378 6.441027 12.146907 27 6 0 0.701794 6.917129 13.391352 28 6 0 0.532258 8.290733 13.584709 29 6 0 0.734618 9.179573 12.524849 30 6 0 1.101642 8.693342 11.284922 31 6 0 0.152067 8.786248 14.868937 32 1 0 4.999116 8.114564 0.469850 33 1 0 4.645948 5.110885 3.316836 34 1 0 1.267084 6.266241 3.226291 35 1 0 -0.180104 9.936443 1.642548 36 1 0 2.637968 8.887359 6.627330 37 1 0 1.614069 4.623521 9.985539 38 1 0 1.201863 5.376796 12.016260 39 1 0 0.546980 6.233939 14.213246 40 1 0 0.602811 10.240441 12.678932 41 1 0 1.259919 9.370020 10.458573 42 1 0 4.745250 8.537401 5.020324 43 1 0 5.057017 6.840066 5.455603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061374 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443750 4.555198 0.964812 0.000000 6 N 6.844386 5.183654 5.417738 4.155315 4.673462 7 N 6.499662 5.211786 3.444936 4.008931 4.628675 8 N 5.327645 5.309044 3.604981 2.867283 3.621144 9 N 2.596559 7.624400 4.730261 4.191070 4.235416 10 N 9.324326 14.572512 11.555868 11.686224 11.591435 11 C 7.251182 5.110057 4.642764 4.574249 5.106138 12 C 5.598221 5.280074 4.839556 3.007007 3.667634 13 C 4.273583 5.769325 2.962027 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408634 1.950346 15 C 4.515061 3.609878 2.357350 2.456711 2.515620 16 C 5.021625 2.342412 3.625211 2.776889 2.478477 17 C 6.308377 1.345883 4.084860 4.159592 3.808993 18 C 7.042494 2.369018 3.624460 5.046845 4.811230 19 C 6.698345 3.614244 2.370423 4.869083 4.825961 20 C 5.531783 4.065520 1.370758 3.753574 3.869401 21 C 2.805791 5.808298 2.856881 2.389977 2.684933 22 C 1.767684 6.648089 4.167697 2.855955 2.967693 23 C 1.683940 8.378164 6.582271 4.419306 4.346302 24 C 2.555932 8.518773 6.050613 4.884167 4.850333 25 C 3.983919 9.739918 7.053200 6.339976 6.281830 26 C 4.668498 10.807984 8.402869 7.281489 7.189828 27 C 6.043543 11.980094 9.415935 8.618155 8.518557 28 C 6.746620 12.188971 9.271735 9.107838 9.025411 29 C 6.300378 11.259201 8.072052 8.381725 8.327968 30 C 4.995661 10.007304 6.871798 7.002019 6.964625 31 C 8.168895 13.495458 10.515166 10.530642 10.440652 32 H 8.279961 5.354386 5.189010 5.585651 6.052752 33 H 5.063367 5.665238 5.461221 2.689059 3.346024 34 H 4.731057 2.552091 4.517681 2.432074 1.978184 35 H 8.028241 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142711 7.646037 5.189883 5.071797 38 H 4.376776 10.838677 8.782633 7.122117 7.016979 39 H 6.727283 12.830892 10.437953 9.398328 9.282539 40 H 7.132944 11.617369 8.206397 9.012354 8.971453 41 H 4.948444 9.342721 5.934936 6.573761 6.569014 42 H 4.906927 6.217464 2.327462 3.293060 4.057093 43 H 3.944130 6.634432 3.887767 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970966 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799755 14.336608 13 C 3.584748 2.424092 1.438577 4.690169 12.118505 14 C 4.257225 3.344781 2.455037 3.765490 11.340352 15 C 4.250775 3.179456 2.853111 4.621743 12.013103 16 C 4.128960 3.707501 3.435531 5.555869 12.865208 17 C 4.739477 4.269673 4.386700 6.596364 13.653337 18 C 5.442746 4.455821 4.869031 6.835578 13.626780 19 C 5.496149 3.992868 4.448829 6.124673 12.862963 20 C 4.920892 3.306763 3.458128 5.023965 12.074676 21 C 5.697209 4.539465 3.750746 2.372510 9.903792 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483336 7.956757 6.840792 2.298984 7.750851 24 C 8.862137 7.982521 7.015906 1.337236 6.839945 25 C 10.280804 9.280531 8.375349 2.432201 5.372172 26 C 11.296738 10.455785 9.466796 3.707313 4.818527 27 C 12.609024 11.668518 10.729082 4.845613 3.498969 28 C 12.992477 11.834469 11.018375 5.045460 2.586909 29 C 12.126353 10.815532 10.102161 4.204043 3.501724 30 C 10.758552 9.499744 8.753988 2.822806 4.819816 31 C 14.394060 13.180927 12.398161 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314731 33 H 2.145550 3.227011 2.126848 6.626835 14.082098 34 H 3.977159 4.111131 3.583503 5.762957 13.094665 35 H 6.245296 5.346590 5.871732 7.753984 14.288319 36 H 6.177095 4.664122 4.143041 2.547604 9.700062 37 H 9.221229 8.864562 7.693170 3.331043 7.686492 38 H 11.161215 10.527294 9.446384 4.062429 5.616075 39 H 13.418408 12.578641 11.588910 5.805577 3.479034 40 H 12.606876 11.148143 10.544997 4.840408 3.483190 41 H 10.143004 8.741463 8.103959 2.459252 5.636616 42 H 4.201460 2.488775 2.046042 4.767823 11.960936 43 H 4.001979 3.235301 2.078205 4.646495 11.917001 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068249 3.706991 3.553291 2.558529 1.394249 17 C 4.464842 4.654804 4.681796 3.822807 2.388312 18 C 4.829429 5.421920 5.065573 4.349001 2.789473 19 C 4.705824 5.310037 4.400141 3.843200 2.413313 20 C 4.257866 4.454656 3.135557 2.574508 1.390433 21 C 5.586400 4.609422 2.504910 1.470089 2.418535 22 C 6.775696 5.522048 3.585309 2.558310 3.597329 23 C 8.810226 7.226374 5.645939 4.717364 5.816124 24 C 8.980096 7.635353 5.698169 4.777196 5.733534 25 C 10.333737 9.060111 7.016696 6.142638 7.003920 26 C 11.459235 10.042829 8.131859 7.273151 8.208382 27 C 12.714984 11.361652 9.365695 8.529209 9.400262 28 C 12.954631 11.784583 9.624470 8.810890 9.551333 29 C 11.976517 10.966116 8.708469 7.909772 8.544230 30 C 10.638504 9.595860 7.369715 6.539948 7.217710 31 C 14.323017 13.191639 10.995855 10.203599 10.903061 32 H 1.077182 3.124939 4.439164 5.192284 4.710313 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270105 3.491406 3.787467 2.786792 2.173575 35 H 5.594877 6.364035 6.135845 5.428994 3.869163 36 H 5.832934 5.199586 2.906644 2.184959 2.662870 37 H 9.652971 7.958316 6.555198 5.661019 6.775027 38 H 11.450498 9.888725 8.170396 7.317120 8.344227 39 H 13.592624 12.154208 10.243044 9.413919 10.328690 40 H 12.348767 11.493766 9.159884 8.402480 8.915605 41 H 9.914931 9.036213 6.734845 5.929258 6.484228 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541750 4.672919 4.970161 4.255709 2.982604 22 C 4.477657 5.648432 6.065567 5.463699 4.270986 23 C 6.409064 7.601727 8.196465 7.757483 6.631765 24 C 6.519624 7.605291 7.969092 7.362834 6.276770 25 C 7.820441 8.817033 9.060648 8.394184 7.386406 26 C 8.935009 9.967862 10.305222 9.708633 8.692773 27 C 10.156698 11.126662 11.373073 10.732991 9.773903 28 C 10.394767 11.263634 11.339569 10.606141 9.728408 29 C 9.460374 10.265137 10.226473 9.421728 8.585556 30 C 8.139181 9.001243 9.030703 8.243694 7.338584 31 C 11.752276 12.573110 12.587741 11.835158 11.010175 32 H 4.711198 4.820896 5.014515 4.970341 4.786033 33 H 4.038456 5.139226 6.064690 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893363 2.680818 37 H 7.262558 8.460762 9.133940 8.766011 7.656203 38 H 8.974788 10.075856 10.551240 10.042966 8.984569 39 H 11.033680 12.027618 12.334357 11.736897 10.766965 40 H 9.877121 10.584393 10.405812 9.537267 8.792073 41 H 7.477815 8.271778 8.187986 7.327408 6.460655 42 H 4.063710 5.011431 5.099785 4.184249 2.939017 43 H 4.395956 5.620864 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719320 3.011774 2.500730 1.397178 27 C 7.205017 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253065 2.785265 29 C 6.454876 5.534887 4.956619 3.746843 2.414286 30 C 5.092364 4.154118 3.784285 2.471717 1.397916 31 C 8.775004 7.728047 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825942 9.944631 11.274392 33 H 4.644020 5.315297 6.714491 7.299644 8.749061 34 H 3.870529 4.583441 6.219689 6.559720 7.924872 35 H 6.000105 7.053451 9.130945 8.871190 9.900859 36 H 1.080614 2.084953 4.448921 3.860596 4.914488 37 H 4.827793 3.478534 1.077196 2.227838 2.931297 38 H 6.191055 4.831546 2.704729 2.735679 2.158688 39 H 8.137435 6.859311 5.045370 4.639825 3.394118 40 H 6.934148 6.174694 5.898709 4.612131 3.394926 41 H 4.461766 3.764196 4.055201 2.659209 2.141463 42 H 2.690030 3.883690 6.084168 5.897230 7.090288 43 H 2.824692 3.557197 5.283775 5.475858 6.797075 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422923 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433713 13.669896 13.855807 12.831336 11.510476 33 H 9.619318 10.968808 11.509261 10.800010 9.427963 34 H 8.924518 10.201553 10.579951 9.758801 8.417821 35 H 11.140946 12.162582 12.076052 10.946874 9.806301 36 H 6.237847 7.306338 7.293497 6.203939 4.908268 37 H 2.876027 4.206239 5.250980 5.289531 4.302839 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288245 9.436574 9.547715 8.533197 7.248820 43 H 7.799618 9.052625 9.415957 8.609917 7.284270 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928817 4.153570 0.000000 34 H 11.964318 4.994229 3.572081 0.000000 35 H 13.280461 5.614159 7.027092 4.251232 0.000000 36 H 8.608950 6.639789 5.408614 4.507399 5.821525 37 H 6.581286 10.686171 7.341758 6.964650 10.052447 38 H 4.567735 12.459298 9.360150 8.835096 11.415521 39 H 2.664615 14.568431 11.695919 11.010575 13.124771 40 H 2.667203 13.149469 11.415259 10.275599 11.068294 41 H 4.584696 10.739290 8.978298 7.870159 8.950799 42 H 10.869887 4.577122 3.827890 4.524860 6.133987 43 H 10.791526 5.146400 2.780893 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589918 2.204806 0.000000 39 H 8.304155 4.648186 2.447511 0.000000 40 H 6.526452 6.310848 4.945001 4.290606 0.000000 41 H 4.100049 4.783141 4.286676 4.943769 2.473745 42 H 2.673122 7.055219 8.455066 10.365386 8.872115 43 H 3.378780 6.106331 7.748910 9.869353 9.142154 41 42 43 41 H 0.000000 42 H 6.512707 0.000000 43 H 6.771140 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356215 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709502282 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357380373 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 761. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2051 648. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3194 998. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000572 -0.000000156 -0.000000369 2 9 -0.000001729 0.000001599 0.000000705 3 9 0.000000247 -0.000000006 0.000000078 4 8 -0.000001139 0.000000019 -0.000000406 5 1 -0.000001222 0.000000379 -0.000000153 6 7 -0.000002159 -0.000000224 -0.000000981 7 7 -0.000001145 -0.000000334 -0.000000727 8 7 -0.000001149 -0.000000432 -0.000000783 9 7 0.000000597 -0.000000174 0.000000091 10 7 0.000003290 -0.000000412 0.000000932 11 6 -0.000001602 -0.000000191 -0.000000823 12 6 -0.000001783 -0.000000340 -0.000001023 13 6 -0.000000642 -0.000000523 -0.000000720 14 6 -0.000000636 -0.000000077 -0.000000245 15 6 -0.000000688 0.000000482 0.000000056 16 6 -0.000001216 0.000000805 0.000000218 17 6 -0.000001238 0.000001177 0.000000532 18 6 -0.000000737 0.000001205 0.000000752 19 6 -0.000000206 0.000000753 0.000000630 20 6 -0.000000232 0.000000420 0.000000248 21 6 -0.000000033 -0.000000139 -0.000000093 22 6 0.000000095 -0.000000086 -0.000000116 23 6 0.000000033 -0.000000196 -0.000000138 24 6 0.000000554 -0.000000209 0.000000035 25 6 0.000001183 -0.000000266 0.000000251 26 6 0.000001185 -0.000000323 0.000000177 27 6 0.000001744 -0.000000349 0.000000354 28 6 0.000002269 -0.000000334 0.000000592 29 6 0.000002245 -0.000000283 0.000000656 30 6 0.000001709 -0.000000217 0.000000488 31 6 0.000002844 -0.000000397 0.000000743 32 1 -0.000001768 -0.000000115 -0.000000790 33 1 -0.000001963 -0.000000381 -0.000001087 34 1 -0.000001581 0.000000822 0.000000091 35 1 -0.000000776 0.000001547 0.000001022 36 1 0.000000374 -0.000000129 0.000000030 37 1 -0.000000108 -0.000000235 -0.000000227 38 1 0.000000785 -0.000000368 -0.000000015 39 1 0.000001744 -0.000000429 0.000000306 40 1 0.000002677 -0.000000247 0.000000834 41 1 0.000001693 -0.000000169 0.000000510 42 1 -0.000000240 -0.000000649 -0.000000650 43 1 -0.000000706 -0.000000816 -0.000000984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003290 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000017 Search for a local minimum. Step number 115 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 115 DE= 2.64D-11 DEPred=-4.98D-12 R=-5.30D+00 Trust test=-5.30D+00 RLast= 9.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00105 0.00377 0.00547 0.00638 0.01105 Eigenvalues --- 0.01189 0.01368 0.01523 0.01611 0.01839 Eigenvalues --- 0.01856 0.01880 0.01952 0.02074 0.02119 Eigenvalues --- 0.02122 0.02160 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02268 Eigenvalues --- 0.02309 0.02364 0.02474 0.02492 0.02523 Eigenvalues --- 0.02639 0.03565 0.03698 0.04731 0.05400 Eigenvalues --- 0.05568 0.06523 0.06582 0.07058 0.07450 Eigenvalues --- 0.07916 0.08248 0.09279 0.12243 0.12814 Eigenvalues --- 0.15291 0.15680 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16048 0.16144 Eigenvalues --- 0.16147 0.16672 0.20149 0.21781 0.22056 Eigenvalues --- 0.22680 0.23027 0.23482 0.23602 0.23704 Eigenvalues --- 0.24008 0.24374 0.24844 0.24943 0.25036 Eigenvalues --- 0.25244 0.25806 0.25849 0.26247 0.27082 Eigenvalues --- 0.28265 0.29629 0.33221 0.33813 0.34846 Eigenvalues --- 0.34894 0.35405 0.35505 0.35800 0.35864 Eigenvalues --- 0.35879 0.35927 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36476 0.37026 0.38323 0.40759 Eigenvalues --- 0.41237 0.41463 0.42241 0.42415 0.42985 Eigenvalues --- 0.43956 0.44951 0.45242 0.46248 0.46488 Eigenvalues --- 0.47054 0.47265 0.47449 0.48515 0.49966 Eigenvalues --- 0.50273 0.52249 0.52324 0.52643 0.53568 Eigenvalues --- 0.54214 0.54495 0.54700 0.56932 0.57227 Eigenvalues --- 0.61057 0.67168 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-6.08455189D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.05333559D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003001 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 -0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91886 0.00000 0.00000 0.00000 0.00000 2.91886 R19 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 -0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 -0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 -0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 -0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 -0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 -0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 -0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 -0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 -0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 -0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13431 D5 -2.85223 0.00000 0.00000 0.00000 0.00000 -2.85223 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90183 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00000 0.00000 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07770 0.00000 0.00000 0.00005 0.00005 -3.07765 D80 0.06457 0.00000 0.00000 0.00005 0.00005 0.06462 D81 0.07530 0.00000 0.00000 0.00005 0.00005 0.07535 D82 -3.06561 0.00000 0.00000 0.00005 0.00005 -3.06556 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 -0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-5.753729D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233964 5.336064 7.763112 2 9 0 -0.209399 7.358289 1.454099 3 9 0 3.029560 10.099840 4.840815 4 8 0 2.783124 5.893664 5.091162 5 1 0 1.838036 5.707574 5.036009 6 7 0 4.851964 6.240106 1.504169 7 7 0 4.808768 8.241229 2.550053 8 7 0 4.710838 7.232898 3.444445 9 7 0 1.916308 7.709221 8.767770 10 7 0 -0.156710 9.187807 15.911227 11 6 0 4.895028 7.593323 1.406767 12 6 0 4.725915 6.052017 2.801496 13 6 0 4.463369 7.507975 4.834623 14 6 0 2.973941 7.286568 5.178664 15 6 0 2.074391 8.054483 4.161651 16 6 0 1.282075 7.344791 3.260261 17 6 0 0.549358 8.050816 2.323637 18 6 0 0.525410 9.443976 2.303930 19 6 0 1.347050 10.131594 3.171367 20 6 0 2.119888 9.440134 4.055791 21 6 0 2.621983 7.813804 6.505053 22 6 0 2.249853 7.098283 7.625129 23 6 0 1.780200 5.496557 9.376802 24 6 0 1.658574 6.838350 9.749277 25 6 0 1.271825 7.320941 11.080665 26 6 0 1.069430 6.441031 12.146920 27 6 0 0.701849 6.917131 13.391367 28 6 0 0.532261 8.290730 13.584712 29 6 0 0.734568 9.179568 12.524839 30 6 0 1.101590 8.693338 11.284911 31 6 0 0.152074 8.786245 14.868941 32 1 0 4.999128 8.114552 0.469854 33 1 0 4.645930 5.110874 3.316838 34 1 0 1.267078 6.266253 3.226285 35 1 0 -0.180081 9.936465 1.642540 36 1 0 2.637970 8.887359 6.627331 37 1 0 1.614048 4.623523 9.985536 38 1 0 1.201958 5.376804 12.016283 39 1 0 0.547077 6.233944 14.213271 40 1 0 0.602722 10.240432 12.678913 41 1 0 1.259826 9.370013 10.458552 42 1 0 4.745253 8.537389 5.020327 43 1 0 5.057009 6.840052 5.455607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061378 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780624 4.443751 4.555198 0.964812 0.000000 6 N 6.844384 5.183650 5.417741 4.155315 4.673462 7 N 6.499661 5.211784 3.444940 4.008932 4.628675 8 N 5.327643 5.309042 3.604984 2.867283 3.621144 9 N 2.596559 7.624406 4.730261 4.191070 4.235417 10 N 9.324324 14.572524 11.555870 11.686223 11.591436 11 C 7.251180 5.110055 4.642768 4.574249 5.106138 12 C 5.598218 5.280071 4.839558 3.007006 3.667633 13 C 4.273581 5.769324 2.962029 2.344149 3.189728 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515062 3.609878 2.357350 2.456711 2.515620 16 C 5.021628 2.342412 3.625211 2.776890 2.478478 17 C 6.308381 1.345883 4.084861 4.159593 3.808994 18 C 7.042498 2.369018 3.624460 5.046846 4.811231 19 C 6.698347 3.614244 2.370423 4.869083 4.825962 20 C 5.531784 4.065520 1.370758 3.753575 3.869401 21 C 2.805791 5.808300 2.856881 2.389977 2.684933 22 C 1.767684 6.648092 4.167697 2.855954 2.967694 23 C 1.683940 8.378172 6.582271 4.419305 4.346304 24 C 2.555932 8.518781 6.050613 4.884166 4.850335 25 C 3.983919 9.739928 7.053201 6.339976 6.281832 26 C 4.668497 10.808015 8.402866 7.281489 7.189838 27 C 6.043542 11.980123 9.415934 8.618155 8.518565 28 C 6.746619 12.188982 9.271737 9.107837 9.025412 29 C 6.300377 11.259192 8.072057 8.381724 8.327962 30 C 4.995661 10.007292 6.871803 7.002018 6.964618 31 C 8.168894 13.495470 10.515169 10.530642 10.440653 32 H 8.279960 5.354384 5.189014 5.585651 6.052752 33 H 5.063363 5.665235 5.461222 2.689058 3.346023 34 H 4.731060 2.552091 4.517681 2.432074 1.978185 35 H 8.028245 2.585220 4.534032 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142719 7.646037 5.189884 5.071800 38 H 4.376775 10.838724 8.782627 7.122116 7.016996 39 H 6.727282 12.830934 10.437950 9.398328 9.282552 40 H 7.132943 11.617346 8.206405 9.012353 8.971442 41 H 4.948443 9.342688 5.934945 6.573759 6.568999 42 H 4.906926 6.217462 2.327463 3.293060 4.057093 43 H 3.944127 6.634431 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799754 14.336606 13 C 3.584748 2.424092 1.438577 4.690167 12.118503 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621745 12.013108 16 C 4.128958 3.707500 3.435529 5.555873 12.865215 17 C 4.739475 4.269672 4.386698 6.596369 13.653347 18 C 5.442745 4.455820 4.869030 6.835584 13.626792 19 C 5.496149 3.992869 4.448829 6.124678 12.862973 20 C 4.920893 3.306765 3.458129 5.023968 12.074682 21 C 5.697208 4.539466 3.750746 2.372510 9.903794 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483334 7.956755 6.840789 2.298984 7.750849 24 C 8.862135 7.982520 7.015903 1.337236 6.839944 25 C 10.280802 9.280531 8.375347 2.432201 5.372172 26 C 11.296729 10.455775 9.466784 3.707312 4.818527 27 C 12.609016 11.668510 10.729071 4.845613 3.498969 28 C 12.992475 11.834470 11.018373 5.045460 2.586909 29 C 12.126357 10.815542 10.102168 4.204045 3.501724 30 C 10.758557 9.499753 8.753997 2.822808 4.819816 31 C 14.394059 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861348 16.314734 33 H 2.145550 3.227011 2.126848 6.626832 14.082094 34 H 3.977156 4.111129 3.583501 5.762961 13.094671 35 H 6.245294 5.346589 5.871731 7.753991 14.288334 36 H 6.177095 4.664123 4.143041 2.547604 9.700064 37 H 9.221227 8.864561 7.693168 3.331043 7.686488 38 H 11.161200 10.527275 9.446361 4.062425 5.616076 39 H 13.418396 12.578627 11.588893 5.805576 3.479034 40 H 12.606886 11.148159 10.545012 4.840410 3.483190 41 H 10.143015 8.741482 8.103977 2.459256 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960936 43 H 4.001980 3.235300 2.078205 4.646491 11.916997 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244041 3.200696 1.544597 0.000000 15 C 3.969642 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706989 3.553290 2.558529 1.394249 17 C 4.464841 4.654802 4.681795 3.822807 2.388312 18 C 4.829429 5.421919 5.065573 4.349001 2.789473 19 C 4.705825 5.310036 4.400141 3.843200 2.413313 20 C 4.257868 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522047 3.585307 2.558310 3.597330 23 C 8.810224 7.226370 5.645935 4.717364 5.816127 24 C 8.980095 7.635350 5.698166 4.777196 5.733537 25 C 10.333737 9.060108 7.016693 6.142638 7.003924 26 C 11.459227 10.042817 8.131844 7.273149 8.208392 27 C 12.714977 11.361642 9.365682 8.529208 9.400271 28 C 12.954631 11.784580 9.624468 8.810891 9.551338 29 C 11.976524 10.966122 8.708478 7.909774 8.544229 30 C 10.638512 9.595865 7.369725 6.539951 7.217707 31 C 14.323018 13.191636 10.995853 10.203600 10.903066 32 H 1.077182 3.124939 4.439164 5.192285 4.710314 33 H 3.142129 1.075976 2.843078 3.315959 3.998920 34 H 4.270103 3.491403 3.787466 2.786791 2.173575 35 H 5.594876 6.364033 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906645 2.184959 2.662871 37 H 9.652970 7.958313 6.555196 5.661019 6.775030 38 H 11.450483 9.888705 8.170369 7.317114 8.344240 39 H 13.592613 12.154192 10.243024 9.413916 10.328703 40 H 12.348780 11.493777 9.159902 8.402484 8.915600 41 H 9.914945 9.036226 6.734868 5.929263 6.484219 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672921 4.970163 4.255710 2.982605 22 C 4.477660 5.648435 6.065571 5.463701 4.270987 23 C 6.409070 7.601733 8.196471 7.757488 6.631768 24 C 6.519629 7.605298 7.969099 7.362839 6.276772 25 C 7.820447 8.817041 9.060657 8.394190 7.386410 26 C 8.935027 9.967887 10.305246 9.708650 8.692782 27 C 10.156715 11.126686 11.373097 10.733008 9.773912 28 C 10.394773 11.263643 11.339580 10.606150 9.728413 29 C 9.460369 10.265130 10.226468 9.421726 8.585556 30 C 8.139174 9.001234 9.030695 8.243690 7.338583 31 C 11.752283 12.573120 12.587752 11.835167 11.010181 32 H 4.711198 4.820895 5.014515 4.970343 4.786035 33 H 4.038453 5.139223 6.064688 6.009276 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262563 8.460768 9.133946 8.766016 7.656206 38 H 8.974816 10.075893 10.551275 10.042989 8.984580 39 H 11.033704 12.027652 12.334390 11.736919 10.766976 40 H 9.877108 10.584375 10.405796 9.537258 8.792070 41 H 7.477795 8.271752 8.187961 7.327392 6.460648 42 H 4.063708 5.011430 5.099784 4.184248 2.939016 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547542 1.468014 0.000000 26 C 6.010456 4.719319 3.011774 2.500729 1.397178 27 C 7.205016 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203005 4.253064 2.785264 29 C 6.454879 5.534888 4.956617 3.746843 2.414286 30 C 5.092368 4.154119 3.784283 2.471717 1.397916 31 C 8.775005 7.728047 6.605788 5.681092 4.213312 32 H 6.493450 7.732353 9.825941 9.944630 11.274392 33 H 4.644018 5.315294 6.714486 7.299639 8.749057 34 H 3.870530 4.583443 6.219694 6.559725 7.924878 35 H 6.000108 7.053456 9.130953 8.871198 9.900869 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931295 38 H 6.191049 4.831542 2.704730 2.735677 2.158687 39 H 8.137432 6.859310 5.045370 4.639825 3.394118 40 H 6.934153 6.174696 5.898707 4.612131 3.394926 41 H 4.461772 3.764199 4.055198 2.659209 2.141463 42 H 2.690030 3.883689 6.084165 5.897227 7.090285 43 H 2.824691 3.557195 5.283769 5.475853 6.797069 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381502 0.000000 31 C 3.708230 2.445212 1.428048 2.447206 3.708840 32 H 12.433707 13.669891 13.855809 12.831344 11.510484 33 H 9.619304 10.968795 11.509257 10.800014 9.427967 34 H 8.924536 10.201570 10.579957 9.758795 8.417813 35 H 11.140976 12.162612 12.076065 10.946868 9.806292 36 H 6.237844 7.306336 7.293499 6.203944 4.908274 37 H 2.876026 4.206238 5.250976 5.289526 4.302835 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288227 9.436559 9.547713 8.533210 7.248834 43 H 7.799594 9.052604 9.415952 8.609928 7.284283 31 32 33 34 35 31 C 0.000000 32 H 15.207854 0.000000 33 H 12.928812 4.153570 0.000000 34 H 11.964324 4.994228 3.572078 0.000000 35 H 13.280476 5.614158 7.027090 4.251232 0.000000 36 H 8.608952 6.639790 5.408614 4.507400 5.821527 37 H 6.581282 10.686171 7.341754 6.964655 10.052454 38 H 4.567735 12.459285 9.360128 8.835125 11.415564 39 H 2.664615 14.568422 11.695902 11.010600 13.124812 40 H 2.667203 13.149481 11.415268 10.275585 11.068275 41 H 4.584696 10.739304 8.978309 7.870138 8.950770 42 H 10.869886 4.577122 3.827890 4.524859 6.133986 43 H 10.791521 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589911 2.204810 0.000000 39 H 8.304151 4.648185 2.447511 0.000000 40 H 6.526460 6.310842 4.945002 4.290606 0.000000 41 H 4.100060 4.783136 4.286676 4.943769 2.473746 42 H 2.673122 7.055217 8.455036 10.365363 8.872139 43 H 3.378779 6.106327 7.748869 9.869322 9.142177 41 42 43 41 H 0.000000 42 H 6.512738 0.000000 43 H 6.771171 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356218 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708313743 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356191830 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 851. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2594 2464. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 851. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2963 851. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000502 -0.000000136 -0.000000306 2 9 -0.000001744 0.000001569 0.000000681 3 9 0.000000273 -0.000000020 0.000000097 4 8 -0.000001156 0.000000057 -0.000000434 5 1 -0.000001240 0.000000360 -0.000000159 6 7 -0.000002092 -0.000000197 -0.000001005 7 7 -0.000001065 -0.000000325 -0.000000697 8 7 -0.000001188 -0.000000397 -0.000000843 9 7 0.000000607 -0.000000163 0.000000102 10 7 0.000003290 -0.000000420 0.000000913 11 6 -0.000001705 -0.000000237 -0.000000816 12 6 -0.000001787 -0.000000342 -0.000000989 13 6 -0.000000657 -0.000000519 -0.000000718 14 6 -0.000000634 -0.000000037 -0.000000327 15 6 -0.000000664 0.000000353 0.000000101 16 6 -0.000001165 0.000000804 0.000000262 17 6 -0.000001215 0.000001216 0.000000567 18 6 -0.000000757 0.000001207 0.000000747 19 6 -0.000000273 0.000000842 0.000000558 20 6 -0.000000213 0.000000370 0.000000279 21 6 -0.000000053 -0.000000072 -0.000000096 22 6 0.000000006 -0.000000161 -0.000000083 23 6 -0.000000003 -0.000000212 -0.000000185 24 6 0.000000645 -0.000000210 0.000000040 25 6 0.000001156 -0.000000256 0.000000222 26 6 0.000001182 -0.000000340 0.000000185 27 6 0.000001715 -0.000000397 0.000000343 28 6 0.000002265 -0.000000336 0.000000605 29 6 0.000002281 -0.000000258 0.000000644 30 6 0.000001719 -0.000000219 0.000000465 31 6 0.000002841 -0.000000372 0.000000789 32 1 -0.000001770 -0.000000116 -0.000000782 33 1 -0.000001956 -0.000000382 -0.000001099 34 1 -0.000001579 0.000000819 0.000000090 35 1 -0.000000761 0.000001542 0.000001041 36 1 0.000000366 -0.000000132 0.000000033 37 1 -0.000000112 -0.000000218 -0.000000251 38 1 0.000000757 -0.000000353 -0.000000007 39 1 0.000001733 -0.000000432 0.000000302 40 1 0.000002688 -0.000000234 0.000000838 41 1 0.000001714 -0.000000169 0.000000525 42 1 -0.000000242 -0.000000654 -0.000000656 43 1 -0.000000705 -0.000000821 -0.000000976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003290 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000016 Search for a local minimum. Step number 116 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 116 DE= -2.27D-11 DEPred=-5.75D-12 R= 3.95D+00 Trust test= 3.95D+00 RLast= 9.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00107 0.00369 0.00546 0.00638 0.01109 Eigenvalues --- 0.01189 0.01371 0.01522 0.01611 0.01839 Eigenvalues --- 0.01851 0.01879 0.01960 0.02074 0.02119 Eigenvalues --- 0.02122 0.02157 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02364 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03702 0.04711 0.05398 Eigenvalues --- 0.05568 0.06522 0.06581 0.07047 0.07453 Eigenvalues --- 0.07914 0.08248 0.09280 0.12240 0.12814 Eigenvalues --- 0.15290 0.15683 0.15901 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16677 0.20150 0.21792 0.22056 Eigenvalues --- 0.22682 0.23028 0.23485 0.23602 0.23704 Eigenvalues --- 0.24007 0.24373 0.24843 0.24943 0.25036 Eigenvalues --- 0.25244 0.25805 0.25849 0.26246 0.27077 Eigenvalues --- 0.28265 0.29646 0.33223 0.33810 0.34845 Eigenvalues --- 0.34893 0.35408 0.35504 0.35800 0.35865 Eigenvalues --- 0.35879 0.35928 0.35954 0.36102 0.36260 Eigenvalues --- 0.36379 0.36475 0.37033 0.38338 0.40757 Eigenvalues --- 0.41240 0.41485 0.42245 0.42411 0.42985 Eigenvalues --- 0.43956 0.44949 0.45248 0.46248 0.46489 Eigenvalues --- 0.47055 0.47266 0.47449 0.48513 0.49965 Eigenvalues --- 0.50271 0.52252 0.52314 0.52646 0.53565 Eigenvalues --- 0.54217 0.54500 0.54704 0.56933 0.57228 Eigenvalues --- 0.61065 0.67192 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-5.95537409D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.07163336D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003162 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 -0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 -0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 -0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 -0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 -0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 -0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 -0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 -0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85223 -0.00000 0.00000 0.00000 0.00000 -2.85222 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09301 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90183 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00001 -0.00001 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07765 -0.00000 0.00000 -0.00005 -0.00005 -3.07770 D80 0.06462 -0.00000 0.00000 -0.00005 -0.00005 0.06457 D81 0.07535 -0.00000 0.00000 -0.00005 -0.00005 0.07530 D82 -3.06556 -0.00000 0.00000 -0.00005 -0.00005 -3.06561 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00001 -0.00001 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-6.231991D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233983 5.336063 7.763116 2 9 0 -0.209406 7.358265 1.454111 3 9 0 3.029547 10.099841 4.840811 4 8 0 2.783139 5.893664 5.091164 5 1 0 1.838053 5.707567 5.036013 6 7 0 4.851969 6.240118 1.504165 7 7 0 4.808760 8.241242 2.550048 8 7 0 4.710840 7.232911 3.444441 9 7 0 1.916312 7.709220 8.767770 10 7 0 -0.156719 9.187812 15.911222 11 6 0 4.895022 7.593336 1.406762 12 6 0 4.725925 6.052029 2.801493 13 6 0 4.463372 7.507986 4.834620 14 6 0 2.973947 7.286569 5.178664 15 6 0 2.074388 8.054476 4.161654 16 6 0 1.282074 7.344778 3.260267 17 6 0 0.549349 8.050798 2.323645 18 6 0 0.525391 9.443958 2.303937 19 6 0 1.347030 10.131582 3.171370 20 6 0 2.119877 9.440128 4.055791 21 6 0 2.621987 7.813804 6.505054 22 6 0 2.249861 7.098282 7.625131 23 6 0 1.780214 5.496556 9.376804 24 6 0 1.658580 6.838349 9.749277 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069376 6.441027 12.146906 27 6 0 0.701791 6.917129 13.391351 28 6 0 0.532257 8.290733 13.584709 29 6 0 0.734621 9.179573 12.524849 30 6 0 1.101645 8.693343 11.284922 31 6 0 0.152067 8.786249 14.868937 32 1 0 4.999115 8.114565 0.469850 33 1 0 4.645949 5.110886 3.316836 34 1 0 1.267084 6.266240 3.226292 35 1 0 -0.180106 9.936442 1.642550 36 1 0 2.637968 8.887359 6.627330 37 1 0 1.614069 4.623521 9.985539 38 1 0 1.201858 5.376796 12.016259 39 1 0 0.546975 6.233938 14.213244 40 1 0 0.602816 10.240442 12.678933 41 1 0 1.259924 9.370020 10.458574 42 1 0 4.745250 8.537401 5.020323 43 1 0 5.057018 6.840067 5.455602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061373 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443750 4.555198 0.964812 0.000000 6 N 6.844387 5.183654 5.417738 4.155315 4.673462 7 N 6.499662 5.211787 3.444936 4.008931 4.628674 8 N 5.327646 5.309045 3.604981 2.867283 3.621144 9 N 2.596559 7.624399 4.730261 4.191070 4.235416 10 N 9.324326 14.572511 11.555868 11.686224 11.591435 11 C 7.251182 5.110058 4.642764 4.574249 5.106138 12 C 5.598222 5.280074 4.839556 3.007007 3.667634 13 C 4.273583 5.769325 2.962027 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408634 1.950346 15 C 4.515060 3.609878 2.357350 2.456711 2.515619 16 C 5.021625 2.342412 3.625211 2.776889 2.478477 17 C 6.308377 1.345883 4.084860 4.159593 3.808993 18 C 7.042494 2.369018 3.624460 5.046845 4.811230 19 C 6.698344 3.614244 2.370423 4.869083 4.825961 20 C 5.531782 4.065520 1.370758 3.753574 3.869401 21 C 2.805792 5.808298 2.856882 2.389977 2.684933 22 C 1.767684 6.648088 4.167697 2.855955 2.967693 23 C 1.683940 8.378163 6.582271 4.419306 4.346302 24 C 2.555932 8.518772 6.050613 4.884167 4.850333 25 C 3.983919 9.739917 7.053200 6.339976 6.281830 26 C 4.668498 10.807982 8.402869 7.281489 7.189828 27 C 6.043543 11.980091 9.415935 8.618155 8.518556 28 C 6.746621 12.188969 9.271735 9.107838 9.025411 29 C 6.300378 11.259201 8.072052 8.381725 8.327968 30 C 4.995661 10.007304 6.871798 7.002019 6.964626 31 C 8.168895 13.495457 10.515166 10.530642 10.440652 32 H 8.279961 5.354387 5.189010 5.585651 6.052752 33 H 5.063368 5.665239 5.461220 2.689060 3.346024 34 H 4.731056 2.552091 4.517681 2.432074 1.978184 35 H 8.028240 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099825 2.194333 3.367951 3.644616 37 H 2.414782 9.142710 7.646037 5.189883 5.071797 38 H 4.376776 10.838674 8.782634 7.122117 7.016978 39 H 6.727283 12.830889 10.437953 9.398328 9.282538 40 H 7.132944 11.617369 8.206396 9.012354 8.971453 41 H 4.948444 9.342722 5.934936 6.573761 6.569015 42 H 4.906928 6.217464 2.327462 3.293060 4.057093 43 H 3.944131 6.634432 3.887767 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970966 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799756 14.336608 13 C 3.584748 2.424092 1.438577 4.690169 12.118505 14 C 4.257225 3.344781 2.455037 3.765490 11.340352 15 C 4.250775 3.179456 2.853111 4.621742 12.013103 16 C 4.128960 3.707502 3.435531 5.555868 12.865207 17 C 4.739477 4.269673 4.386700 6.596363 13.653335 18 C 5.442747 4.455821 4.869031 6.835577 13.626778 19 C 5.496149 3.992868 4.448829 6.124673 12.862962 20 C 4.920892 3.306763 3.458128 5.023965 12.074675 21 C 5.697209 4.539465 3.750746 2.372510 9.903792 22 C 6.706238 5.797480 4.853114 1.337956 8.877898 23 C 8.483337 7.956757 6.840792 2.298984 7.750851 24 C 8.862138 7.982521 7.015906 1.337236 6.839945 25 C 10.280804 9.280531 8.375349 2.432201 5.372172 26 C 11.296739 10.455785 9.466797 3.707313 4.818527 27 C 12.609025 11.668518 10.729083 4.845614 3.498969 28 C 12.992477 11.834469 11.018375 5.045460 2.586909 29 C 12.126353 10.815532 10.102160 4.204043 3.501724 30 C 10.758552 9.499743 8.753988 2.822806 4.819816 31 C 14.394061 13.180927 12.398161 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314731 33 H 2.145550 3.227011 2.126848 6.626835 14.082099 34 H 3.977160 4.111131 3.583503 5.762957 13.094664 35 H 6.245296 5.346591 5.871733 7.753983 14.288317 36 H 6.177095 4.664122 4.143040 2.547604 9.700061 37 H 9.221230 8.864563 7.693170 3.331043 7.686492 38 H 11.161217 10.527295 9.446385 4.062429 5.616075 39 H 13.418409 12.578641 11.588911 5.805577 3.479034 40 H 12.606876 11.148142 10.544997 4.840408 3.483190 41 H 10.143003 8.741462 8.103958 2.459252 5.636616 42 H 4.201460 2.488775 2.046042 4.767823 11.960937 43 H 4.001979 3.235301 2.078205 4.646495 11.917002 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068249 3.706991 3.553291 2.558529 1.394249 17 C 4.464843 4.654805 4.681796 3.822807 2.388312 18 C 4.829430 5.421921 5.065574 4.349001 2.789473 19 C 4.705824 5.310037 4.400141 3.843200 2.413313 20 C 4.257866 4.454656 3.135557 2.574508 1.390433 21 C 5.586400 4.609422 2.504910 1.470089 2.418535 22 C 6.775696 5.522049 3.585309 2.558310 3.597328 23 C 8.810226 7.226374 5.645939 4.717364 5.816123 24 C 8.980096 7.635353 5.698170 4.777196 5.733533 25 C 10.333737 9.060111 7.016696 6.142638 7.003920 26 C 11.459235 10.042830 8.131860 7.273152 8.208381 27 C 12.714984 11.361653 9.365696 8.529210 9.400261 28 C 12.954631 11.784583 9.624470 8.810890 9.551333 29 C 11.976517 10.966116 8.708469 7.909772 8.544230 30 C 10.638504 9.595860 7.369714 6.539948 7.217710 31 C 14.323017 13.191639 10.995855 10.203599 10.903060 32 H 1.077182 3.124939 4.439164 5.192284 4.710313 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270106 3.491407 3.787467 2.786792 2.173575 35 H 5.594878 6.364036 6.135845 5.428994 3.869163 36 H 5.832934 5.199586 2.906644 2.184959 2.662870 37 H 9.652971 7.958316 6.555199 5.661019 6.775027 38 H 11.450499 9.888726 8.170397 7.317120 8.344226 39 H 13.592625 12.154209 10.243045 9.413919 10.328689 40 H 12.348766 11.493766 9.159883 8.402480 8.915605 41 H 9.914931 9.036212 6.734844 5.929258 6.484228 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541750 4.672919 4.970161 4.255709 2.982604 22 C 4.477656 5.648431 6.065566 5.463698 4.270986 23 C 6.409064 7.601726 8.196464 7.757482 6.631765 24 C 6.519623 7.605290 7.969091 7.362834 6.276769 25 C 7.820441 8.817032 9.060647 8.394183 7.386405 26 C 8.935008 9.967860 10.305220 9.708632 8.692772 27 C 10.156697 11.126660 11.373071 10.732989 9.773902 28 C 10.394766 11.263632 11.339568 10.606140 9.728407 29 C 9.460373 10.265136 10.226472 9.421727 8.585556 30 C 8.139181 9.001243 9.030703 8.243693 7.338584 31 C 11.752275 12.573109 12.587739 11.835157 11.010175 32 H 4.711199 4.820897 5.014515 4.970341 4.786033 33 H 4.038456 5.139226 6.064690 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844018 3.893363 2.680818 37 H 7.262557 8.460760 9.133939 8.766011 7.656203 38 H 8.974786 10.075853 10.551238 10.042964 8.984568 39 H 11.033678 12.027616 12.334354 11.736895 10.766964 40 H 9.877121 10.584393 10.405812 9.537267 8.792073 41 H 7.477815 8.271779 8.187986 7.327408 6.460655 42 H 4.063710 5.011431 5.099785 4.184249 2.939017 43 H 4.395956 5.620864 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719320 3.011774 2.500730 1.397178 27 C 7.205017 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253065 2.785265 29 C 6.454876 5.534887 4.956619 3.746843 2.414286 30 C 5.092364 4.154118 3.784285 2.471717 1.397916 31 C 8.775004 7.728046 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825942 9.944631 11.274392 33 H 4.644020 5.315297 6.714491 7.299644 8.749062 34 H 3.870529 4.583441 6.219688 6.559719 7.924871 35 H 6.000105 7.053451 9.130944 8.871188 9.900857 36 H 1.080614 2.084953 4.448921 3.860596 4.914488 37 H 4.827793 3.478534 1.077196 2.227838 2.931297 38 H 6.191055 4.831546 2.704729 2.735679 2.158688 39 H 8.137435 6.859311 5.045370 4.639825 3.394118 40 H 6.934148 6.174694 5.898709 4.612131 3.394926 41 H 4.461766 3.764196 4.055201 2.659209 2.141463 42 H 2.690030 3.883690 6.084168 5.897230 7.090288 43 H 2.824692 3.557198 5.283776 5.475859 6.797075 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422923 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381502 0.000000 31 C 3.708230 2.445212 1.428048 2.447207 3.708840 32 H 12.433713 13.669896 13.855807 12.831336 11.510476 33 H 9.619319 10.968809 11.509262 10.800010 9.427963 34 H 8.924517 10.201551 10.579950 9.758801 8.417821 35 H 11.140944 12.162579 12.076050 10.946873 9.806301 36 H 6.237847 7.306338 7.293497 6.203939 4.908268 37 H 2.876027 4.206239 5.250980 5.289532 4.302839 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288246 9.436575 9.547715 8.533197 7.248819 43 H 7.799620 9.052627 9.415958 8.609917 7.284269 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928817 4.153570 0.000000 34 H 11.964317 4.994230 3.572082 0.000000 35 H 13.280460 5.614160 7.027092 4.251232 0.000000 36 H 8.608950 6.639789 5.408614 4.507399 5.821525 37 H 6.581287 10.686172 7.341758 6.964649 10.052445 38 H 4.567735 12.459298 9.360152 8.835094 11.415518 39 H 2.664615 14.568432 11.695920 11.010573 13.124768 40 H 2.667203 13.149468 11.415259 10.275600 11.068294 41 H 4.584696 10.739290 8.978297 7.870159 8.950799 42 H 10.869887 4.577122 3.827890 4.524860 6.133987 43 H 10.791526 5.146400 2.780893 4.434264 7.180138 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589918 2.204806 0.000000 39 H 8.304155 4.648186 2.447511 0.000000 40 H 6.526452 6.310848 4.945001 4.290606 0.000000 41 H 4.100049 4.783141 4.286676 4.943769 2.473745 42 H 2.673121 7.055219 8.455068 10.365387 8.872114 43 H 3.378780 6.106332 7.748912 9.869355 9.142153 41 42 43 41 H 0.000000 42 H 6.512705 0.000000 43 H 6.771139 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356215 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709528124 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357406221 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= 0.000047 -0.000027 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3202 1100. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2852 1718. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 A.U. after 5 cycles NFock= 5 Conv=0.77D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000577 -0.000000152 -0.000000381 2 9 -0.000001732 0.000001598 0.000000704 3 9 0.000000232 -0.000000013 0.000000069 4 8 -0.000001131 0.000000028 -0.000000409 5 1 -0.000001224 0.000000382 -0.000000150 6 7 -0.000002165 -0.000000229 -0.000000974 7 7 -0.000001157 -0.000000322 -0.000000727 8 7 -0.000001137 -0.000000431 -0.000000783 9 7 0.000000591 -0.000000176 0.000000106 10 7 0.000003289 -0.000000412 0.000000934 11 6 -0.000001592 -0.000000195 -0.000000815 12 6 -0.000001789 -0.000000345 -0.000001031 13 6 -0.000000633 -0.000000519 -0.000000724 14 6 -0.000000646 -0.000000105 -0.000000239 15 6 -0.000000692 0.000000512 0.000000043 16 6 -0.000001220 0.000000796 0.000000218 17 6 -0.000001237 0.000001175 0.000000532 18 6 -0.000000736 0.000001209 0.000000749 19 6 -0.000000197 0.000000736 0.000000642 20 6 -0.000000222 0.000000430 0.000000255 21 6 -0.000000027 -0.000000135 -0.000000091 22 6 0.000000105 -0.000000091 -0.000000129 23 6 0.000000035 -0.000000192 -0.000000122 24 6 0.000000549 -0.000000208 0.000000032 25 6 0.000001185 -0.000000270 0.000000251 26 6 0.000001185 -0.000000317 0.000000174 27 6 0.000001748 -0.000000354 0.000000349 28 6 0.000002268 -0.000000332 0.000000589 29 6 0.000002245 -0.000000285 0.000000652 30 6 0.000001709 -0.000000219 0.000000491 31 6 0.000002844 -0.000000394 0.000000747 32 1 -0.000001768 -0.000000115 -0.000000789 33 1 -0.000001963 -0.000000381 -0.000001088 34 1 -0.000001580 0.000000821 0.000000089 35 1 -0.000000777 0.000001550 0.000001019 36 1 0.000000375 -0.000000128 0.000000030 37 1 -0.000000108 -0.000000234 -0.000000226 38 1 0.000000786 -0.000000369 -0.000000016 39 1 0.000001744 -0.000000430 0.000000308 40 1 0.000002676 -0.000000246 0.000000835 41 1 0.000001692 -0.000000169 0.000000509 42 1 -0.000000242 -0.000000650 -0.000000650 43 1 -0.000000707 -0.000000819 -0.000000985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003289 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000020 Search for a local minimum. Step number 117 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 117 DE= 4.46D-11 DEPred=-6.23D-12 R=-7.15D+00 Trust test=-7.15D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00107 0.00377 0.00547 0.00637 0.01106 Eigenvalues --- 0.01188 0.01368 0.01523 0.01611 0.01839 Eigenvalues --- 0.01857 0.01880 0.01951 0.02075 0.02119 Eigenvalues --- 0.02122 0.02160 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02268 Eigenvalues --- 0.02309 0.02364 0.02474 0.02492 0.02523 Eigenvalues --- 0.02639 0.03565 0.03700 0.04724 0.05399 Eigenvalues --- 0.05568 0.06522 0.06579 0.07053 0.07452 Eigenvalues --- 0.07916 0.08248 0.09279 0.12245 0.12814 Eigenvalues --- 0.15290 0.15681 0.15899 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16048 0.16144 Eigenvalues --- 0.16147 0.16674 0.20149 0.21784 0.22056 Eigenvalues --- 0.22680 0.23028 0.23480 0.23603 0.23704 Eigenvalues --- 0.24006 0.24372 0.24844 0.24943 0.25036 Eigenvalues --- 0.25243 0.25808 0.25850 0.26248 0.27084 Eigenvalues --- 0.28266 0.29637 0.33225 0.33800 0.34844 Eigenvalues --- 0.34894 0.35406 0.35505 0.35800 0.35864 Eigenvalues --- 0.35879 0.35927 0.35954 0.36102 0.36260 Eigenvalues --- 0.36379 0.36475 0.37024 0.38328 0.40757 Eigenvalues --- 0.41239 0.41461 0.42247 0.42420 0.42985 Eigenvalues --- 0.43956 0.44950 0.45242 0.46247 0.46488 Eigenvalues --- 0.47054 0.47266 0.47450 0.48516 0.49964 Eigenvalues --- 0.50275 0.52246 0.52326 0.52646 0.53571 Eigenvalues --- 0.54216 0.54498 0.54701 0.56932 0.57228 Eigenvalues --- 0.61056 0.67145 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-8.14465420D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06982055D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 -0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91886 0.00000 0.00000 0.00000 0.00000 2.91887 R19 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 -0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 -0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 -0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 -0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 -0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 -0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 -0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 -0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 -0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 -0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 -0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 -0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13431 D5 -2.85222 -0.00000 0.00000 -0.00000 -0.00000 -2.85222 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90183 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00001 0.00001 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07770 0.00000 0.00000 0.00005 0.00005 -3.07765 D80 0.06457 0.00000 0.00000 0.00005 0.00005 0.06462 D81 0.07530 0.00000 0.00000 0.00005 0.00005 0.07536 D82 -3.06561 0.00000 0.00000 0.00005 0.00005 -3.06556 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00001 0.00001 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 -0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-7.240165D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233963 5.336064 7.763112 2 9 0 -0.209398 7.358290 1.454099 3 9 0 3.029560 10.099840 4.840816 4 8 0 2.783123 5.893664 5.091162 5 1 0 1.838036 5.707575 5.036009 6 7 0 4.851964 6.240105 1.504169 7 7 0 4.808768 8.241228 2.550053 8 7 0 4.710838 7.232898 3.444445 9 7 0 1.916307 7.709221 8.767770 10 7 0 -0.156709 9.187806 15.911228 11 6 0 4.895029 7.593322 1.406767 12 6 0 4.725915 6.052016 2.801496 13 6 0 4.463368 7.507974 4.834623 14 6 0 2.973941 7.286568 5.178663 15 6 0 2.074391 8.054483 4.161651 16 6 0 1.282075 7.344791 3.260261 17 6 0 0.549358 8.050817 2.323637 18 6 0 0.525411 9.443977 2.303929 19 6 0 1.347051 10.131594 3.171367 20 6 0 2.119889 9.440134 4.055791 21 6 0 2.621982 7.813804 6.505053 22 6 0 2.249852 7.098283 7.625129 23 6 0 1.780200 5.496557 9.376802 24 6 0 1.658573 6.838350 9.749277 25 6 0 1.271825 7.320941 11.080665 26 6 0 1.069433 6.441031 12.146921 27 6 0 0.701852 6.917132 13.391368 28 6 0 0.532261 8.290730 13.584712 29 6 0 0.734565 9.179567 12.524838 30 6 0 1.101587 8.693338 11.284910 31 6 0 0.152074 8.786245 14.868942 32 1 0 4.999129 8.114551 0.469855 33 1 0 4.645929 5.110873 3.316839 34 1 0 1.267078 6.266254 3.226284 35 1 0 -0.180079 9.936466 1.642539 36 1 0 2.637970 8.887359 6.627331 37 1 0 1.614046 4.623523 9.985536 38 1 0 1.201964 5.376804 12.016284 39 1 0 0.547082 6.233944 14.213272 40 1 0 0.602717 10.240432 12.678912 41 1 0 1.259821 9.370013 10.458551 42 1 0 4.745253 8.537388 5.020328 43 1 0 5.057008 6.840051 5.455607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061379 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780624 4.443751 4.555198 0.964812 0.000000 6 N 6.844383 5.183650 5.417741 4.155315 4.673461 7 N 6.499661 5.211784 3.444940 4.008931 4.628675 8 N 5.327643 5.309042 3.604984 2.867283 3.621144 9 N 2.596559 7.624406 4.730261 4.191070 4.235417 10 N 9.324324 14.572525 11.555871 11.686223 11.591437 11 C 7.251180 5.110054 4.642768 4.574249 5.106138 12 C 5.598218 5.280071 4.839558 3.007006 3.667633 13 C 4.273581 5.769324 2.962029 2.344149 3.189728 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515062 3.609878 2.357350 2.456711 2.515620 16 C 5.021628 2.342412 3.625211 2.776889 2.478478 17 C 6.308381 1.345883 4.084861 4.159593 3.808994 18 C 7.042498 2.369018 3.624460 5.046846 4.811231 19 C 6.698347 3.614244 2.370423 4.869083 4.825962 20 C 5.531784 4.065521 1.370758 3.753575 3.869401 21 C 2.805791 5.808300 2.856881 2.389977 2.684933 22 C 1.767684 6.648093 4.167697 2.855954 2.967694 23 C 1.683940 8.378173 6.582271 4.419305 4.346304 24 C 2.555932 8.518781 6.050613 4.884166 4.850335 25 C 3.983919 9.739928 7.053201 6.339976 6.281832 26 C 4.668497 10.808017 8.402866 7.281489 7.189839 27 C 6.043542 11.980125 9.415934 8.618155 8.518566 28 C 6.746619 12.188982 9.271737 9.107837 9.025412 29 C 6.300377 11.259192 8.072057 8.381724 8.327962 30 C 4.995661 10.007292 6.871803 7.002018 6.964618 31 C 8.168894 13.495471 10.515169 10.530642 10.440653 32 H 8.279960 5.354383 5.189015 5.585651 6.052752 33 H 5.063363 5.665235 5.461222 2.689058 3.346022 34 H 4.731060 2.552091 4.517681 2.432074 1.978185 35 H 8.028245 2.585220 4.534032 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142719 7.646037 5.189884 5.071800 38 H 4.376775 10.838727 8.782627 7.122116 7.016997 39 H 6.727282 12.830936 10.437950 9.398328 9.282553 40 H 7.132943 11.617345 8.206405 9.012353 8.971442 41 H 4.948443 9.342687 5.934945 6.573759 6.568999 42 H 4.906926 6.217462 2.327463 3.293061 4.057093 43 H 3.944127 6.634431 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799754 14.336605 13 C 3.584748 2.424092 1.438577 4.690167 12.118503 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621745 12.013109 16 C 4.128957 3.707500 3.435529 5.555873 12.865216 17 C 4.739474 4.269671 4.386698 6.596370 13.653348 18 C 5.442744 4.455820 4.869030 6.835584 13.626793 19 C 5.496149 3.992869 4.448829 6.124678 12.862974 20 C 4.920893 3.306765 3.458129 5.023968 12.074682 21 C 5.697208 4.539466 3.750746 2.372510 9.903794 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483333 7.956755 6.840788 2.298984 7.750849 24 C 8.862135 7.982520 7.015903 1.337236 6.839944 25 C 10.280801 9.280530 8.375347 2.432201 5.372172 26 C 11.296728 10.455774 9.466783 3.707312 4.818527 27 C 12.609016 11.668509 10.729071 4.845613 3.498969 28 C 12.992475 11.834470 11.018373 5.045460 2.586909 29 C 12.126358 10.815542 10.102169 4.204045 3.501724 30 C 10.758558 9.499754 8.753998 2.822808 4.819816 31 C 14.394059 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861348 16.314734 33 H 2.145550 3.227011 2.126848 6.626832 14.082093 34 H 3.977156 4.111129 3.583501 5.762961 13.094672 35 H 6.245293 5.346589 5.871731 7.753991 14.288335 36 H 6.177095 4.664123 4.143041 2.547604 9.700064 37 H 9.221227 8.864561 7.693168 3.331043 7.686487 38 H 11.161199 10.527274 9.446360 4.062425 5.616076 39 H 13.418395 12.578626 11.588892 5.805576 3.479034 40 H 12.606886 11.148160 10.545013 4.840411 3.483190 41 H 10.143015 8.741483 8.103978 2.459256 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960936 43 H 4.001980 3.235300 2.078205 4.646491 11.916996 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244041 3.200696 1.544597 0.000000 15 C 3.969642 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706988 3.553290 2.558529 1.394249 17 C 4.464841 4.654802 4.681795 3.822807 2.388312 18 C 4.829429 5.421919 5.065573 4.349001 2.789473 19 C 4.705824 5.310036 4.400141 3.843200 2.413313 20 C 4.257868 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504909 1.470089 2.418536 22 C 6.775696 5.522046 3.585307 2.558310 3.597331 23 C 8.810224 7.226370 5.645935 4.717364 5.816127 24 C 8.980095 7.635349 5.698166 4.777195 5.733537 25 C 10.333736 9.060108 7.016693 6.142638 7.003924 26 C 11.459226 10.042816 8.131843 7.273149 8.208392 27 C 12.714976 11.361641 9.365681 8.529208 9.400271 28 C 12.954631 11.784580 9.624467 8.810891 9.551338 29 C 11.976525 10.966122 8.708479 7.909775 8.544229 30 C 10.638512 9.595866 7.369726 6.539951 7.217707 31 C 14.323018 13.191636 10.995853 10.203600 10.903066 32 H 1.077182 3.124939 4.439164 5.192285 4.710314 33 H 3.142129 1.075976 2.843078 3.315959 3.998919 34 H 4.270103 3.491403 3.787466 2.786791 2.173575 35 H 5.594876 6.364033 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906645 2.184959 2.662871 37 H 9.652970 7.958313 6.555196 5.661019 6.775030 38 H 11.450482 9.888704 8.170368 7.317114 8.344241 39 H 13.592613 12.154191 10.243022 9.413916 10.328704 40 H 12.348780 11.493778 9.159903 8.402484 8.915600 41 H 9.914946 9.036227 6.734870 5.929263 6.484218 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541752 4.672921 4.970163 4.255710 2.982605 22 C 4.477660 5.648436 6.065571 5.463701 4.270988 23 C 6.409070 7.601734 8.196472 7.757488 6.631768 24 C 6.519629 7.605299 7.969100 7.362840 6.276773 25 C 7.820448 8.817042 9.060657 8.394191 7.386410 26 C 8.935028 9.967889 10.305248 9.708651 8.692782 27 C 10.156716 11.126687 11.373099 10.733009 9.773912 28 C 10.394774 11.263644 11.339581 10.606150 9.728414 29 C 9.460368 10.265130 10.226468 9.421726 8.585556 30 C 8.139174 9.001234 9.030695 8.243690 7.338583 31 C 11.752284 12.573121 12.587753 11.835168 11.010181 32 H 4.711197 4.820895 5.014514 4.970342 4.786035 33 H 4.038453 5.139223 6.064688 6.009276 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262564 8.460768 9.133947 8.766016 7.656206 38 H 8.974817 10.075895 10.551278 10.042990 8.984581 39 H 11.033705 12.027654 12.334392 11.736920 10.766977 40 H 9.877107 10.584374 10.405795 9.537258 8.792070 41 H 7.477794 8.271751 8.187960 7.327392 6.460648 42 H 4.063708 5.011430 5.099784 4.184248 2.939016 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547542 1.468014 0.000000 26 C 6.010456 4.719319 3.011774 2.500729 1.397178 27 C 7.205016 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203005 4.253064 2.785264 29 C 6.454879 5.534888 4.956617 3.746843 2.414286 30 C 5.092368 4.154119 3.784283 2.471717 1.397916 31 C 8.775005 7.728047 6.605788 5.681092 4.213312 32 H 6.493450 7.732353 9.825940 9.944630 11.274392 33 H 4.644018 5.315294 6.714485 7.299639 8.749056 34 H 3.870530 4.583444 6.219694 6.559725 7.924878 35 H 6.000108 7.053456 9.130954 8.871199 9.900870 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931295 38 H 6.191049 4.831542 2.704730 2.735677 2.158687 39 H 8.137432 6.859310 5.045370 4.639825 3.394118 40 H 6.934154 6.174696 5.898707 4.612131 3.394926 41 H 4.461772 3.764199 4.055198 2.659209 2.141463 42 H 2.690030 3.883689 6.084165 5.897227 7.090285 43 H 2.824691 3.557195 5.283769 5.475852 6.797069 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381502 0.000000 31 C 3.708230 2.445212 1.428048 2.447206 3.708840 32 H 12.433706 13.669890 13.855809 12.831344 11.510484 33 H 9.619304 10.968795 11.509257 10.800014 9.427968 34 H 8.924537 10.201571 10.579957 9.758795 8.417813 35 H 11.140978 12.162613 12.076066 10.946868 9.806292 36 H 6.237844 7.306336 7.293499 6.203944 4.908274 37 H 2.876026 4.206237 5.250975 5.289526 4.302834 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288226 9.436559 9.547713 8.533211 7.248835 43 H 7.799593 9.052603 9.415952 8.609929 7.284284 31 32 33 34 35 31 C 0.000000 32 H 15.207854 0.000000 33 H 12.928812 4.153570 0.000000 34 H 11.964325 4.994227 3.572078 0.000000 35 H 13.280477 5.614157 7.027090 4.251232 0.000000 36 H 8.608952 6.639790 5.408614 4.507400 5.821528 37 H 6.581282 10.686171 7.341753 6.964656 10.052455 38 H 4.567735 12.459284 9.360127 8.835127 11.415566 39 H 2.664615 14.568422 11.695901 11.010601 13.124815 40 H 2.667203 13.149482 11.415268 10.275584 11.068274 41 H 4.584696 10.739304 8.978310 7.870137 8.950768 42 H 10.869886 4.577122 3.827890 4.524858 6.133985 43 H 10.791520 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589911 2.204810 0.000000 39 H 8.304151 4.648185 2.447511 0.000000 40 H 6.526461 6.310842 4.945002 4.290606 0.000000 41 H 4.100060 4.783135 4.286676 4.943769 2.473746 42 H 2.673122 7.055217 8.455034 10.365361 8.872140 43 H 3.378779 6.106327 7.748867 9.869320 9.142178 41 42 43 41 H 0.000000 42 H 6.512739 0.000000 43 H 6.771173 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356219 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708281146 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356159231 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= -0.000049 0.000028 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3195. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2465 2432. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3195. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2245 2125. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000496 -0.000000139 -0.000000302 2 9 -0.000001743 0.000001570 0.000000683 3 9 0.000000285 -0.000000015 0.000000104 4 8 -0.000001158 0.000000060 -0.000000433 5 1 -0.000001240 0.000000357 -0.000000158 6 7 -0.000002092 -0.000000195 -0.000001006 7 7 -0.000001062 -0.000000327 -0.000000694 8 7 -0.000001194 -0.000000394 -0.000000844 9 7 0.000000609 -0.000000163 0.000000096 10 7 0.000003289 -0.000000421 0.000000911 11 6 -0.000001706 -0.000000242 -0.000000816 12 6 -0.000001783 -0.000000340 -0.000000992 13 6 -0.000000659 -0.000000522 -0.000000719 14 6 -0.000000626 -0.000000026 -0.000000339 15 6 -0.000000664 0.000000334 0.000000106 16 6 -0.000001162 0.000000807 0.000000263 17 6 -0.000001214 0.000001218 0.000000568 18 6 -0.000000757 0.000001205 0.000000749 19 6 -0.000000280 0.000000853 0.000000546 20 6 -0.000000223 0.000000359 0.000000277 21 6 -0.000000058 -0.000000070 -0.000000091 22 6 -0.000000002 -0.000000158 -0.000000078 23 6 -0.000000007 -0.000000215 -0.000000189 24 6 0.000000652 -0.000000210 0.000000035 25 6 0.000001154 -0.000000255 0.000000223 26 6 0.000001180 -0.000000343 0.000000190 27 6 0.000001712 -0.000000397 0.000000345 28 6 0.000002263 -0.000000336 0.000000610 29 6 0.000002283 -0.000000259 0.000000646 30 6 0.000001719 -0.000000215 0.000000465 31 6 0.000002845 -0.000000373 0.000000786 32 1 -0.000001770 -0.000000117 -0.000000781 33 1 -0.000001956 -0.000000382 -0.000001100 34 1 -0.000001578 0.000000822 0.000000089 35 1 -0.000000759 0.000001541 0.000001044 36 1 0.000000366 -0.000000134 0.000000031 37 1 -0.000000112 -0.000000218 -0.000000252 38 1 0.000000756 -0.000000352 -0.000000007 39 1 0.000001733 -0.000000431 0.000000301 40 1 0.000002689 -0.000000234 0.000000838 41 1 0.000001715 -0.000000169 0.000000526 42 1 -0.000000243 -0.000000654 -0.000000656 43 1 -0.000000705 -0.000000820 -0.000000975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003289 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000076 RMS 0.000000018 Search for a local minimum. Step number 118 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 118 DE= -1.59D-11 DEPred=-7.24D-12 R= 2.20D+00 Trust test= 2.20D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00108 0.00368 0.00545 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01521 0.01611 0.01839 Eigenvalues --- 0.01850 0.01879 0.01959 0.02074 0.02119 Eigenvalues --- 0.02122 0.02157 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02237 0.02253 0.02256 0.02268 Eigenvalues --- 0.02309 0.02364 0.02474 0.02493 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04729 0.05399 Eigenvalues --- 0.05568 0.06522 0.06586 0.07051 0.07456 Eigenvalues --- 0.07914 0.08248 0.09279 0.12242 0.12814 Eigenvalues --- 0.15289 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16675 0.20150 0.21790 0.22056 Eigenvalues --- 0.22680 0.23028 0.23484 0.23602 0.23706 Eigenvalues --- 0.24008 0.24377 0.24843 0.24943 0.25036 Eigenvalues --- 0.25248 0.25805 0.25848 0.26253 0.27078 Eigenvalues --- 0.28267 0.29647 0.33223 0.33805 0.34844 Eigenvalues --- 0.34893 0.35408 0.35504 0.35800 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37033 0.38333 0.40757 Eigenvalues --- 0.41239 0.41475 0.42248 0.42423 0.42985 Eigenvalues --- 0.43957 0.44951 0.45254 0.46248 0.46493 Eigenvalues --- 0.47055 0.47265 0.47452 0.48512 0.49970 Eigenvalues --- 0.50271 0.52247 0.52326 0.52649 0.53564 Eigenvalues --- 0.54217 0.54502 0.54702 0.56934 0.57229 Eigenvalues --- 0.61067 0.67194 1.28739 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-7.54228588D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.08060875D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003524 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 -0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91887 0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 -0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 -0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 -0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 -0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 -0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 -0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 -0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85222 -0.00000 0.00000 0.00000 0.00000 -2.85222 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09301 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90183 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00001 -0.00001 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07765 -0.00000 0.00000 -0.00006 -0.00006 -3.07771 D80 0.06462 -0.00000 0.00000 -0.00005 -0.00005 0.06457 D81 0.07536 -0.00000 0.00000 -0.00006 -0.00006 0.07530 D82 -3.06556 -0.00000 0.00000 -0.00006 -0.00006 -3.06561 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00001 -0.00001 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-7.753083D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233984 5.336063 7.763116 2 9 0 -0.209407 7.358263 1.454112 3 9 0 3.029547 10.099841 4.840811 4 8 0 2.783140 5.893664 5.091164 5 1 0 1.838054 5.707567 5.036014 6 7 0 4.851969 6.240119 1.504165 7 7 0 4.808759 8.241243 2.550048 8 7 0 4.710841 7.232911 3.444440 9 7 0 1.916312 7.709220 8.767770 10 7 0 -0.156719 9.187812 15.911221 11 6 0 4.895021 7.593337 1.406762 12 6 0 4.725926 6.052030 2.801492 13 6 0 4.463373 7.507986 4.834619 14 6 0 2.973948 7.286569 5.178664 15 6 0 2.074388 8.054476 4.161654 16 6 0 1.282074 7.344777 3.260267 17 6 0 0.549348 8.050797 2.323646 18 6 0 0.525390 9.443956 2.303937 19 6 0 1.347029 10.131581 3.171370 20 6 0 2.119876 9.440127 4.055792 21 6 0 2.621988 7.813804 6.505054 22 6 0 2.249862 7.098282 7.625131 23 6 0 1.780215 5.496556 9.376804 24 6 0 1.658580 6.838348 9.749277 25 6 0 1.271827 7.320941 11.080664 26 6 0 1.069372 6.441027 12.146905 27 6 0 0.701788 6.917129 13.391350 28 6 0 0.532257 8.290733 13.584709 29 6 0 0.734624 9.179574 12.524850 30 6 0 1.101648 8.693343 11.284923 31 6 0 0.152067 8.786249 14.868937 32 1 0 4.999114 8.114566 0.469849 33 1 0 4.645950 5.110886 3.316835 34 1 0 1.267085 6.266239 3.226292 35 1 0 -0.180107 9.936440 1.642550 36 1 0 2.637969 8.887359 6.627330 37 1 0 1.614070 4.623521 9.985539 38 1 0 1.201852 5.376795 12.016258 39 1 0 0.546968 6.233938 14.213243 40 1 0 0.602822 10.240442 12.678934 41 1 0 1.259929 9.370021 10.458575 42 1 0 4.745250 8.537402 5.020323 43 1 0 5.057019 6.840067 5.455602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061373 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443750 4.555198 0.964812 0.000000 6 N 6.844387 5.183654 5.417737 4.155315 4.673462 7 N 6.499663 5.211786 3.444935 4.008931 4.628674 8 N 5.327646 5.309045 3.604981 2.867283 3.621144 9 N 2.596559 7.624399 4.730261 4.191070 4.235416 10 N 9.324326 14.572510 11.555867 11.686224 11.591435 11 C 7.251182 5.110057 4.642763 4.574249 5.106138 12 C 5.598222 5.280074 4.839555 3.007007 3.667634 13 C 4.273584 5.769325 2.962027 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408633 1.950346 15 C 4.515060 3.609878 2.357350 2.456711 2.515619 16 C 5.021624 2.342412 3.625211 2.776889 2.478476 17 C 6.308376 1.345883 4.084860 4.159593 3.808993 18 C 7.042493 2.369018 3.624460 5.046845 4.811230 19 C 6.698344 3.614244 2.370423 4.869083 4.825961 20 C 5.531782 4.065520 1.370758 3.753574 3.869401 21 C 2.805791 5.808298 2.856882 2.389977 2.684933 22 C 1.767684 6.648088 4.167697 2.855955 2.967693 23 C 1.683940 8.378162 6.582271 4.419306 4.346301 24 C 2.555932 8.518771 6.050613 4.884167 4.850333 25 C 3.983919 9.739916 7.053200 6.339976 6.281830 26 C 4.668498 10.807980 8.402869 7.281489 7.189827 27 C 6.043543 11.980089 9.415935 8.618155 8.518556 28 C 6.746621 12.188968 9.271735 9.107838 9.025411 29 C 6.300378 11.259201 8.072051 8.381725 8.327969 30 C 4.995661 10.007305 6.871798 7.002019 6.964626 31 C 8.168895 13.495456 10.515166 10.530642 10.440652 32 H 8.279961 5.354386 5.189009 5.585651 6.052751 33 H 5.063368 5.665239 5.461220 2.689060 3.346025 34 H 4.731056 2.552091 4.517681 2.432074 1.978184 35 H 8.028239 2.585220 4.534032 6.084227 5.785493 36 H 3.750322 6.099826 2.194333 3.367951 3.644617 37 H 2.414782 9.142709 7.646037 5.189883 5.071797 38 H 4.376776 10.838671 8.782634 7.122117 7.016977 39 H 6.727283 12.830886 10.437953 9.398328 9.282537 40 H 7.132944 11.617371 8.206396 9.012354 8.971454 41 H 4.948444 9.342724 5.934936 6.573761 6.569016 42 H 4.906928 6.217464 2.327462 3.293060 4.057093 43 H 3.944132 6.634432 3.887767 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970966 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525362 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799756 14.336609 13 C 3.584748 2.424092 1.438577 4.690169 12.118505 14 C 4.257225 3.344781 2.455037 3.765490 11.340352 15 C 4.250775 3.179456 2.853111 4.621742 12.013103 16 C 4.128960 3.707501 3.435531 5.555868 12.865207 17 C 4.739477 4.269673 4.386700 6.596363 13.653334 18 C 5.442747 4.455821 4.869031 6.835577 13.626777 19 C 5.496149 3.992868 4.448829 6.124672 12.862961 20 C 4.920892 3.306763 3.458128 5.023965 12.074675 21 C 5.697209 4.539465 3.750746 2.372510 9.903792 22 C 6.706238 5.797480 4.853114 1.337956 8.877898 23 C 8.483337 7.956757 6.840792 2.298984 7.750851 24 C 8.862138 7.982521 7.015907 1.337236 6.839945 25 C 10.280804 9.280531 8.375350 2.432201 5.372172 26 C 11.296739 10.455786 9.466798 3.707313 4.818527 27 C 12.609025 11.668519 10.729084 4.845614 3.498969 28 C 12.992477 11.834469 11.018375 5.045460 2.586909 29 C 12.126352 10.815531 10.102160 4.204043 3.501724 30 C 10.758552 9.499743 8.753987 2.822806 4.819816 31 C 14.394061 13.180927 12.398161 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314731 33 H 2.145550 3.227011 2.126848 6.626836 14.082099 34 H 3.977159 4.111131 3.583504 5.762957 13.094664 35 H 6.245296 5.346591 5.871733 7.753983 14.288316 36 H 6.177094 4.664121 4.143040 2.547604 9.700061 37 H 9.221230 8.864563 7.693171 3.331043 7.686492 38 H 11.161218 10.527296 9.446387 4.062429 5.616075 39 H 13.418410 12.578642 11.588912 5.805577 3.479034 40 H 12.606875 11.148141 10.544996 4.840408 3.483190 41 H 10.143002 8.741461 8.103957 2.459252 5.636616 42 H 4.201460 2.488776 2.046042 4.767823 11.960937 43 H 4.001979 3.235301 2.078205 4.646496 11.917002 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068249 3.706991 3.553291 2.558529 1.394249 17 C 4.464843 4.654805 4.681796 3.822807 2.388312 18 C 4.829430 5.421921 5.065574 4.349001 2.789473 19 C 4.705824 5.310037 4.400142 3.843200 2.413313 20 C 4.257866 4.454656 3.135557 2.574508 1.390433 21 C 5.586400 4.609422 2.504910 1.470089 2.418535 22 C 6.775696 5.522049 3.585309 2.558310 3.597328 23 C 8.810226 7.226375 5.645939 4.717364 5.816123 24 C 8.980096 7.635353 5.698170 4.777196 5.733533 25 C 10.333737 9.060112 7.016696 6.142638 7.003920 26 C 11.459236 10.042830 8.131861 7.273152 8.208381 27 C 12.714984 11.361654 9.365697 8.529210 9.400260 28 C 12.954631 11.784583 9.624470 8.810890 9.551333 29 C 11.976516 10.966116 8.708468 7.909772 8.544230 30 C 10.638504 9.595859 7.369714 6.539948 7.217710 31 C 14.323017 13.191639 10.995855 10.203599 10.903060 32 H 1.077182 3.124939 4.439164 5.192284 4.710313 33 H 3.142129 1.075976 2.843078 3.315960 3.998921 34 H 4.270105 3.491407 3.787467 2.786792 2.173575 35 H 5.594878 6.364036 6.135845 5.428994 3.869163 36 H 5.832934 5.199586 2.906644 2.184959 2.662870 37 H 9.652972 7.958317 6.555199 5.661019 6.775026 38 H 11.450500 9.888728 8.170399 7.317120 8.344225 39 H 13.592626 12.154210 10.243046 9.413919 10.328689 40 H 12.348765 11.493765 9.159882 8.402479 8.915605 41 H 9.914930 9.036211 6.734842 5.929258 6.484229 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541750 4.672919 4.970161 4.255709 2.982604 22 C 4.477656 5.648431 6.065566 5.463698 4.270985 23 C 6.409063 7.601725 8.196463 7.757482 6.631764 24 C 6.519623 7.605290 7.969090 7.362833 6.276769 25 C 7.820440 8.817031 9.060646 8.394182 7.386405 26 C 8.935006 9.967859 10.305218 9.708631 8.692772 27 C 10.156695 11.126658 11.373069 10.732988 9.773902 28 C 10.394765 11.263632 11.339567 10.606139 9.728407 29 C 9.460374 10.265136 10.226472 9.421727 8.585555 30 C 8.139182 9.001243 9.030703 8.243693 7.338584 31 C 11.752275 12.573108 12.587738 11.835156 11.010174 32 H 4.711198 4.820896 5.014515 4.970341 4.786032 33 H 4.038456 5.139226 6.064690 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844018 3.893363 2.680818 37 H 7.262557 8.460760 9.133938 8.766010 7.656202 38 H 8.974784 10.075851 10.551235 10.042963 8.984568 39 H 11.033676 12.027614 12.334352 11.736893 10.766963 40 H 9.877122 10.584394 10.405813 9.537267 8.792073 41 H 7.477817 8.271781 8.187987 7.327409 6.460655 42 H 4.063710 5.011432 5.099786 4.184249 2.939017 43 H 4.395956 5.620864 6.103187 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719320 3.011774 2.500730 1.397178 27 C 7.205018 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253065 2.785265 29 C 6.454875 5.534887 4.956619 3.746843 2.414286 30 C 5.092364 4.154118 3.784285 2.471717 1.397916 31 C 8.775004 7.728046 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825942 9.944631 11.274392 33 H 4.644020 5.315297 6.714492 7.299645 8.749062 34 H 3.870529 4.583440 6.219688 6.559719 7.924871 35 H 6.000105 7.053450 9.130943 8.871187 9.900856 36 H 1.080614 2.084953 4.448921 3.860596 4.914488 37 H 4.827793 3.478534 1.077196 2.227838 2.931298 38 H 6.191055 4.831546 2.704729 2.735679 2.158688 39 H 8.137436 6.859312 5.045370 4.639825 3.394118 40 H 6.934148 6.174694 5.898709 4.612131 3.394926 41 H 4.461765 3.764196 4.055201 2.659209 2.141463 42 H 2.690030 3.883690 6.084169 5.897230 7.090288 43 H 2.824692 3.557198 5.283776 5.475859 6.797076 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422923 1.397959 0.000000 30 C 2.411842 2.784216 2.403189 1.381502 0.000000 31 C 3.708230 2.445212 1.428048 2.447207 3.708840 32 H 12.433714 13.669896 13.855807 12.831335 11.510475 33 H 9.619320 10.968809 11.509262 10.800010 9.427963 34 H 8.924516 10.201550 10.579950 9.758802 8.417822 35 H 11.140942 12.162577 12.076049 10.946873 9.806301 36 H 6.237848 7.306338 7.293497 6.203938 4.908268 37 H 2.876027 4.206240 5.250980 5.289532 4.302839 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288247 9.436576 9.547715 8.533196 7.248818 43 H 7.799621 9.052628 9.415958 8.609916 7.284269 31 32 33 34 35 31 C 0.000000 32 H 15.207851 0.000000 33 H 12.928817 4.153570 0.000000 34 H 11.964317 4.994229 3.572082 0.000000 35 H 13.280458 5.614159 7.027092 4.251232 0.000000 36 H 8.608949 6.639788 5.408614 4.507399 5.821525 37 H 6.581287 10.686172 7.341759 6.964649 10.052444 38 H 4.567735 12.459299 9.360153 8.835093 11.415515 39 H 2.664615 14.568432 11.695922 11.010572 13.124765 40 H 2.667203 13.149467 11.415258 10.275601 11.068295 41 H 4.584696 10.739289 8.978297 7.870161 8.950801 42 H 10.869887 4.577123 3.827890 4.524860 6.133988 43 H 10.791527 5.146400 2.780893 4.434264 7.180138 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589919 2.204805 0.000000 39 H 8.304155 4.648186 2.447511 0.000000 40 H 6.526451 6.310849 4.945001 4.290606 0.000000 41 H 4.100048 4.783141 4.286676 4.943769 2.473745 42 H 2.673121 7.055220 8.455070 10.365389 8.872112 43 H 3.378780 6.106333 7.748915 9.869357 9.142152 41 42 43 41 H 0.000000 42 H 6.512703 0.000000 43 H 6.771137 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356215 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709764920 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357643014 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= 0.000052 -0.000030 0.000016 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1629. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 1218 919. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1629. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3285 1771. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000570 -0.000000172 -0.000000383 2 9 -0.000001727 0.000001605 0.000000712 3 9 0.000000236 -0.000000009 0.000000074 4 8 -0.000001145 0.000000005 -0.000000413 5 1 -0.000001215 0.000000384 -0.000000150 6 7 -0.000002162 -0.000000238 -0.000000962 7 7 -0.000001147 -0.000000321 -0.000000727 8 7 -0.000001152 -0.000000434 -0.000000776 9 7 0.000000592 -0.000000183 0.000000102 10 7 0.000003285 -0.000000409 0.000000939 11 6 -0.000001599 -0.000000189 -0.000000814 12 6 -0.000001782 -0.000000350 -0.000001051 13 6 -0.000000634 -0.000000521 -0.000000727 14 6 -0.000000625 -0.000000088 -0.000000239 15 6 -0.000000694 0.000000522 0.000000045 16 6 -0.000001226 0.000000796 0.000000214 17 6 -0.000001248 0.000001155 0.000000517 18 6 -0.000000732 0.000001224 0.000000754 19 6 -0.000000180 0.000000720 0.000000660 20 6 -0.000000238 0.000000440 0.000000233 21 6 -0.000000038 -0.000000137 -0.000000078 22 6 0.000000102 -0.000000065 -0.000000128 23 6 0.000000028 -0.000000179 -0.000000117 24 6 0.000000551 -0.000000215 0.000000031 25 6 0.000001186 -0.000000277 0.000000255 26 6 0.000001187 -0.000000317 0.000000170 27 6 0.000001751 -0.000000360 0.000000349 28 6 0.000002264 -0.000000326 0.000000593 29 6 0.000002244 -0.000000282 0.000000644 30 6 0.000001707 -0.000000216 0.000000495 31 6 0.000002851 -0.000000400 0.000000741 32 1 -0.000001769 -0.000000114 -0.000000788 33 1 -0.000001964 -0.000000378 -0.000001088 34 1 -0.000001576 0.000000820 0.000000095 35 1 -0.000000779 0.000001548 0.000001017 36 1 0.000000375 -0.000000130 0.000000027 37 1 -0.000000108 -0.000000233 -0.000000226 38 1 0.000000787 -0.000000367 -0.000000015 39 1 0.000001745 -0.000000429 0.000000308 40 1 0.000002675 -0.000000248 0.000000834 41 1 0.000001690 -0.000000170 0.000000509 42 1 -0.000000241 -0.000000650 -0.000000650 43 1 -0.000000708 -0.000000814 -0.000000985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003285 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000022 Search for a local minimum. Step number 119 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 119 DE= -2.68D-11 DEPred=-7.75D-12 R= 3.46D+00 Trust test= 3.46D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-1.00976502D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003806 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 -0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91886 0.00000 0.00000 0.00000 0.00000 2.91887 R19 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 -0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 -0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 -0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 -0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 -0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 -0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 -0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 -0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 -0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 -0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 -0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13431 D5 -2.85222 0.00000 0.00000 -0.00000 -0.00000 -2.85223 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09302 D46 -3.03093 0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90182 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08543 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00001 0.00001 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07771 0.00000 0.00000 0.00006 0.00006 -3.07765 D80 0.06457 0.00000 0.00000 0.00006 0.00006 0.06462 D81 0.07530 0.00000 0.00000 0.00006 0.00006 0.07536 D82 -3.06561 0.00000 0.00000 0.00006 0.00006 -3.06555 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00001 0.00001 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 -0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 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=-9.216674D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233962 5.336064 7.763112 2 9 0 -0.209396 7.358292 1.454096 3 9 0 3.029560 10.099840 4.840816 4 8 0 2.783121 5.893664 5.091162 5 1 0 1.838033 5.707576 5.036009 6 7 0 4.851963 6.240104 1.504170 7 7 0 4.808768 8.241227 2.550054 8 7 0 4.710838 7.232897 3.444445 9 7 0 1.916307 7.709221 8.767770 10 7 0 -0.156708 9.187806 15.911229 11 6 0 4.895029 7.593321 1.406768 12 6 0 4.725914 6.052015 2.801497 13 6 0 4.463368 7.507974 4.834624 14 6 0 2.973940 7.286568 5.178664 15 6 0 2.074391 8.054484 4.161651 16 6 0 1.282076 7.344792 3.260259 17 6 0 0.549360 8.050819 2.323635 18 6 0 0.525413 9.443978 2.303927 19 6 0 1.347053 10.131595 3.171365 20 6 0 2.119890 9.440135 4.055791 21 6 0 2.621981 7.813804 6.505053 22 6 0 2.249851 7.098283 7.625129 23 6 0 1.780199 5.496557 9.376802 24 6 0 1.658573 6.838350 9.749277 25 6 0 1.271825 7.320941 11.080666 26 6 0 1.069438 6.441031 12.146922 27 6 0 0.701857 6.917132 13.391369 28 6 0 0.532262 8.290730 13.584713 29 6 0 0.734561 9.179567 12.524838 30 6 0 1.101583 8.693337 11.284909 31 6 0 0.152075 8.786244 14.868942 32 1 0 4.999129 8.114550 0.469855 33 1 0 4.645928 5.110872 3.316839 34 1 0 1.267078 6.266255 3.226283 35 1 0 -0.180076 9.936469 1.642536 36 1 0 2.637969 8.887359 6.627331 37 1 0 1.614045 4.623523 9.985536 38 1 0 1.201973 5.376805 12.016287 39 1 0 0.547091 6.233944 14.213275 40 1 0 0.602709 10.240431 12.678910 41 1 0 1.259813 9.370012 10.458549 42 1 0 4.745252 8.537387 5.020328 43 1 0 5.057007 6.840050 5.455608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061380 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780625 4.443752 4.555198 0.964812 0.000000 6 N 6.844383 5.183648 5.417742 4.155314 4.673461 7 N 6.499660 5.211782 3.444941 4.008931 4.628675 8 N 5.327642 5.309041 3.604984 2.867283 3.621144 9 N 2.596559 7.624408 4.730260 4.191070 4.235417 10 N 9.324324 14.572528 11.555870 11.686223 11.591437 11 C 7.251179 5.110052 4.642769 4.574248 5.106138 12 C 5.598217 5.280069 4.839559 3.007006 3.667633 13 C 4.273580 5.769323 2.962029 2.344149 3.189729 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515063 3.609878 2.357350 2.456711 2.515620 16 C 5.021630 2.342413 3.625211 2.776889 2.478478 17 C 6.308383 1.345883 4.084861 4.159593 3.808995 18 C 7.042500 2.369018 3.624460 5.046846 4.811231 19 C 6.698348 3.614244 2.370423 4.869083 4.825962 20 C 5.531785 4.065521 1.370758 3.753574 3.869401 21 C 2.805792 5.808301 2.856881 2.389977 2.684933 22 C 1.767684 6.648094 4.167697 2.855954 2.967694 23 C 1.683940 8.378175 6.582271 4.419305 4.346304 24 C 2.555932 8.518784 6.050613 4.884166 4.850335 25 C 3.983919 9.739931 7.053200 6.339976 6.281832 26 C 4.668497 10.808021 8.402866 7.281489 7.189839 27 C 6.043542 11.980129 9.415933 8.618155 8.518567 28 C 6.746619 12.188985 9.271737 9.107837 9.025412 29 C 6.300377 11.259193 8.072057 8.381724 8.327961 30 C 4.995661 10.007292 6.871803 7.002018 6.964617 31 C 8.168894 13.495474 10.515169 10.530642 10.440653 32 H 8.279959 5.354381 5.189015 5.585651 6.052752 33 H 5.063362 5.665234 5.461223 2.689058 3.346023 34 H 4.731061 2.552091 4.517681 2.432074 1.978186 35 H 8.028247 2.585220 4.534033 6.084227 5.785495 36 H 3.750322 6.099828 2.194332 3.367951 3.644616 37 H 2.414783 9.142722 7.646037 5.189884 5.071800 38 H 4.376775 10.838733 8.782626 7.122116 7.016998 39 H 6.727282 12.830942 10.437949 9.398328 9.282554 40 H 7.132943 11.617345 8.206406 9.012353 8.971441 41 H 4.948443 9.342685 5.934946 6.573759 6.568997 42 H 4.906925 6.217461 2.327463 3.293061 4.057093 43 H 3.944126 6.634431 3.887768 2.489783 3.438074 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970964 6.878181 6.031093 0.000000 10 N 15.535091 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799753 14.336605 13 C 3.584748 2.424092 1.438577 4.690167 12.118503 14 C 4.257224 3.344781 2.455037 3.765490 11.340353 15 C 4.250774 3.179456 2.853111 4.621746 12.013110 16 C 4.128956 3.707499 3.435529 5.555874 12.865217 17 C 4.739473 4.269670 4.386697 6.596372 13.653350 18 C 5.442743 4.455818 4.869029 6.835586 13.626796 19 C 5.496147 3.992868 4.448829 6.124679 12.862976 20 C 4.920893 3.306764 3.458129 5.023969 12.074683 21 C 5.697208 4.539466 3.750746 2.372510 9.903794 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483333 7.956755 6.840788 2.298984 7.750849 24 C 8.862134 7.982519 7.015903 1.337236 6.839944 25 C 10.280801 9.280530 8.375346 2.432201 5.372172 26 C 11.296727 10.455773 9.466782 3.707312 4.818527 27 C 12.609015 11.668508 10.729070 4.845613 3.498969 28 C 12.992475 11.834469 11.018373 5.045460 2.586909 29 C 12.126358 10.815543 10.102169 4.204045 3.501724 30 C 10.758558 9.499754 8.753998 2.822809 4.819816 31 C 14.394058 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314734 33 H 2.145550 3.227011 2.126848 6.626832 14.082093 34 H 3.977154 4.111128 3.583500 5.762962 13.094673 35 H 6.245291 5.346587 5.871730 7.753994 14.288339 36 H 6.177095 4.664123 4.143041 2.547604 9.700064 37 H 9.221226 8.864561 7.693167 3.331043 7.686487 38 H 11.161197 10.527272 9.446358 4.062425 5.616076 39 H 13.418394 12.578625 11.588890 5.805576 3.479034 40 H 12.606887 11.148161 10.545014 4.840411 3.483190 41 H 10.143016 8.741484 8.103980 2.459257 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960935 43 H 4.001980 3.235300 2.078205 4.646490 11.916995 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541412 1.559871 0.000000 16 C 4.068246 3.706988 3.553290 2.558529 1.394249 17 C 4.464839 4.654801 4.681795 3.822807 2.388312 18 C 4.829427 5.421918 5.065572 4.349001 2.789473 19 C 4.705823 5.310036 4.400140 3.843200 2.413313 20 C 4.257868 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504909 1.470089 2.418537 22 C 6.775696 5.522046 3.585307 2.558310 3.597331 23 C 8.810223 7.226369 5.645935 4.717364 5.816128 24 C 8.980094 7.635349 5.698165 4.777195 5.733538 25 C 10.333736 9.060107 7.016692 6.142638 7.003925 26 C 11.459225 10.042815 8.131841 7.273149 8.208394 27 C 12.714976 11.361640 9.365680 8.529208 9.400273 28 C 12.954631 11.784579 9.624467 8.810891 9.551339 29 C 11.976525 10.966122 8.708479 7.909775 8.544229 30 C 10.638513 9.595866 7.369727 6.539951 7.217708 31 C 14.323017 13.191636 10.995853 10.203600 10.903067 32 H 1.077182 3.124939 4.439164 5.192285 4.710314 33 H 3.142129 1.075976 2.843078 3.315959 3.998919 34 H 4.270102 3.491402 3.787465 2.786791 2.173575 35 H 5.594873 6.364032 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906645 2.184959 2.662871 37 H 9.652969 7.958312 6.555196 5.661019 6.775031 38 H 11.450481 9.888702 8.170365 7.317114 8.344243 39 H 13.592611 12.154190 10.243020 9.413916 10.328705 40 H 12.348781 11.493778 9.159904 8.402484 8.915600 41 H 9.914947 9.036228 6.734871 5.929263 6.484218 42 H 3.737849 3.331765 1.083346 2.174205 2.846757 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384238 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541752 4.672922 4.970164 4.255711 2.982606 22 C 4.477661 5.648437 6.065572 5.463702 4.270988 23 C 6.409071 7.601736 8.196474 7.757489 6.631769 24 C 6.519631 7.605301 7.969102 7.362841 6.276773 25 C 7.820449 8.817044 9.060660 8.394192 7.386411 26 C 8.935031 9.967892 10.305252 9.708654 8.692783 27 C 10.156719 11.126691 11.373103 10.733011 9.773914 28 C 10.394776 11.263646 11.339583 10.606153 9.728415 29 C 9.460369 10.265131 10.226469 9.421727 8.585557 30 C 8.139174 9.001234 9.030696 8.243691 7.338584 31 C 11.752285 12.573123 12.587756 11.835170 11.010183 32 H 4.711196 4.820893 5.014512 4.970341 4.786034 33 H 4.038453 5.139222 6.064687 6.009276 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856325 4.844021 3.893365 2.680819 37 H 7.262565 8.460771 9.133949 8.766018 7.656207 38 H 8.974821 10.075900 10.551282 10.042993 8.984582 39 H 11.033709 12.027659 12.334397 11.736924 10.766979 40 H 9.877107 10.584374 10.405796 9.537259 8.792071 41 H 7.477793 8.271750 8.187959 7.327392 6.460648 42 H 4.063708 5.011429 5.099783 4.184247 2.939016 43 H 4.395956 5.620863 6.103185 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547542 1.468014 0.000000 26 C 6.010456 4.719319 3.011774 2.500729 1.397178 27 C 7.205015 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203005 4.253064 2.785264 29 C 6.454879 5.534888 4.956616 3.746843 2.414286 30 C 5.092368 4.154119 3.784283 2.471717 1.397916 31 C 8.775005 7.728047 6.605788 5.681092 4.213312 32 H 6.493450 7.732352 9.825940 9.944630 11.274391 33 H 4.644018 5.315294 6.714485 7.299638 8.749056 34 H 3.870530 4.583445 6.219696 6.559726 7.924879 35 H 6.000109 7.053458 9.130956 8.871202 9.900873 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931295 38 H 6.191049 4.831542 2.704730 2.735677 2.158687 39 H 8.137432 6.859310 5.045370 4.639825 3.394118 40 H 6.934154 6.174696 5.898706 4.612131 3.394926 41 H 4.461773 3.764199 4.055198 2.659209 2.141463 42 H 2.690030 3.883689 6.084164 5.897226 7.090284 43 H 2.824691 3.557194 5.283768 5.475851 6.797068 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447206 3.708840 32 H 12.433705 13.669890 13.855808 12.831344 11.510484 33 H 9.619302 10.968793 11.509256 10.800014 9.427968 34 H 8.924540 10.201573 10.579959 9.758795 8.417813 35 H 11.140983 12.162619 12.076070 10.946870 9.806293 36 H 6.237844 7.306335 7.293499 6.203945 4.908275 37 H 2.876026 4.206237 5.250975 5.289526 4.302834 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288224 9.436557 9.547712 8.533212 7.248836 43 H 7.799590 9.052601 9.415951 8.609929 7.284285 31 32 33 34 35 31 C 0.000000 32 H 15.207854 0.000000 33 H 12.928811 4.153570 0.000000 34 H 11.964326 4.994226 3.572077 0.000000 35 H 13.280481 5.614154 7.027089 4.251233 0.000000 36 H 8.608952 6.639790 5.408614 4.507400 5.821528 37 H 6.581282 10.686170 7.341753 6.964657 10.052458 38 H 4.567735 12.459282 9.360125 8.835130 11.415573 39 H 2.664615 14.568421 11.695899 11.010604 13.124821 40 H 2.667203 13.149483 11.415269 10.275584 11.068275 41 H 4.584696 10.739305 8.978311 7.870136 8.950768 42 H 10.869885 4.577122 3.827890 4.524858 6.133985 43 H 10.791519 5.146400 2.780894 4.434263 7.180136 36 37 38 39 40 36 H 0.000000 37 H 5.523247 0.000000 38 H 6.589910 2.204810 0.000000 39 H 8.304150 4.648185 2.447512 0.000000 40 H 6.526461 6.310842 4.945002 4.290606 0.000000 41 H 4.100061 4.783135 4.286676 4.943769 2.473746 42 H 2.673122 7.055216 8.455031 10.365359 8.872142 43 H 3.378779 6.106326 7.748863 9.869317 9.142180 41 42 43 41 H 0.000000 42 H 6.512741 0.000000 43 H 6.771175 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356220 0.0584773 0.0557155 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708215742 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356093814 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= -0.000056 0.000032 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 957. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 889 529. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 957. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2951 2915. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000521 -0.000000133 -0.000000296 2 9 -0.000001740 0.000001565 0.000000677 3 9 0.000000290 -0.000000012 0.000000103 4 8 -0.000001163 0.000000042 -0.000000426 5 1 -0.000001232 0.000000357 -0.000000157 6 7 -0.000002096 -0.000000183 -0.000001024 7 7 -0.000001080 -0.000000346 -0.000000702 8 7 -0.000001195 -0.000000410 -0.000000852 9 7 0.000000612 -0.000000159 0.000000070 10 7 0.000003293 -0.000000419 0.000000912 11 6 -0.000001685 -0.000000226 -0.000000834 12 6 -0.000001784 -0.000000329 -0.000000955 13 6 -0.000000671 -0.000000533 -0.000000699 14 6 -0.000000617 0.000000018 -0.000000356 15 6 -0.000000653 0.000000282 0.000000134 16 6 -0.000001158 0.000000826 0.000000257 17 6 -0.000001215 0.000001217 0.000000572 18 6 -0.000000754 0.000001205 0.000000753 19 6 -0.000000288 0.000000872 0.000000538 20 6 -0.000000229 0.000000367 0.000000271 21 6 -0.000000059 -0.000000078 -0.000000111 22 6 0.000000003 -0.000000163 -0.000000050 23 6 0.000000020 -0.000000218 -0.000000210 24 6 0.000000637 -0.000000214 0.000000056 25 6 0.000001152 -0.000000245 0.000000219 26 6 0.000001182 -0.000000350 0.000000184 27 6 0.000001706 -0.000000387 0.000000356 28 6 0.000002268 -0.000000343 0.000000606 29 6 0.000002283 -0.000000252 0.000000655 30 6 0.000001722 -0.000000221 0.000000459 31 6 0.000002838 -0.000000377 0.000000782 32 1 -0.000001770 -0.000000118 -0.000000784 33 1 -0.000001959 -0.000000382 -0.000001096 34 1 -0.000001582 0.000000822 0.000000093 35 1 -0.000000762 0.000001538 0.000001048 36 1 0.000000364 -0.000000133 0.000000035 37 1 -0.000000111 -0.000000220 -0.000000252 38 1 0.000000753 -0.000000352 -0.000000006 39 1 0.000001733 -0.000000431 0.000000298 40 1 0.000002690 -0.000000236 0.000000836 41 1 0.000001716 -0.000000168 0.000000527 42 1 -0.000000237 -0.000000656 -0.000000657 43 1 -0.000000702 -0.000000818 -0.000000974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003293 RMS 0.000000947 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 0.000000020 Search for a local minimum. Step number 120 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 DE= 1.41D-11 DEPred=-9.22D-12 R=-1.53D+00 Trust test=-1.53D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-9.73496504D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003984 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91887 -0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 -0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 -0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 -0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 -0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 -0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 -0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 -0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 -0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00001 0.00001 3.13432 D5 -2.85223 -0.00000 0.00000 0.00000 0.00000 -2.85223 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09302 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90182 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08543 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00001 -0.00001 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07765 -0.00000 0.00000 -0.00006 -0.00006 -3.07771 D80 0.06462 -0.00000 0.00000 -0.00006 -0.00006 0.06456 D81 0.07536 -0.00000 0.00000 -0.00007 -0.00007 0.07530 D82 -3.06555 -0.00000 0.00000 -0.00006 -0.00006 -3.06562 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00001 -0.00001 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 0.00000 0.00000 0.00001 0.00001 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.007786D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233985 5.336064 7.763116 2 9 0 -0.209406 7.358262 1.454111 3 9 0 3.029545 10.099841 4.840811 4 8 0 2.783141 5.893664 5.091165 5 1 0 1.838054 5.707567 5.036014 6 7 0 4.851969 6.240119 1.504165 7 7 0 4.808759 8.241243 2.550048 8 7 0 4.710840 7.232912 3.444441 9 7 0 1.916312 7.709220 8.767770 10 7 0 -0.156720 9.187812 15.911221 11 6 0 4.895022 7.593337 1.406762 12 6 0 4.725926 6.052030 2.801493 13 6 0 4.463372 7.507987 4.834619 14 6 0 2.973947 7.286569 5.178664 15 6 0 2.074388 8.054476 4.161654 16 6 0 1.282075 7.344777 3.260267 17 6 0 0.549348 8.050796 2.323645 18 6 0 0.525390 9.443955 2.303936 19 6 0 1.347028 10.131581 3.171369 20 6 0 2.119875 9.440127 4.055791 21 6 0 2.621987 7.813804 6.505054 22 6 0 2.249862 7.098282 7.625131 23 6 0 1.780216 5.496556 9.376805 24 6 0 1.658580 6.838348 9.749278 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069369 6.441027 12.146905 27 6 0 0.701785 6.917129 13.391350 28 6 0 0.532257 8.290733 13.584709 29 6 0 0.734627 9.179574 12.524851 30 6 0 1.101651 8.693343 11.284924 31 6 0 0.152067 8.786249 14.868937 32 1 0 4.999114 8.114565 0.469849 33 1 0 4.645950 5.110887 3.316836 34 1 0 1.267086 6.266239 3.226292 35 1 0 -0.180108 9.936439 1.642549 36 1 0 2.637967 8.887360 6.627330 37 1 0 1.614073 4.623521 9.985539 38 1 0 1.201846 5.376795 12.016256 39 1 0 0.546963 6.233937 14.213241 40 1 0 0.602828 10.240443 12.678936 41 1 0 1.259935 9.370021 10.458577 42 1 0 4.745249 8.537403 5.020323 43 1 0 5.057019 6.840069 5.455602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061373 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780622 4.443751 4.555198 0.964812 0.000000 6 N 6.844386 5.183654 5.417738 4.155315 4.673462 7 N 6.499662 5.211786 3.444936 4.008931 4.628675 8 N 5.327645 5.309044 3.604981 2.867283 3.621144 9 N 2.596559 7.624399 4.730261 4.191070 4.235415 10 N 9.324326 14.572511 11.555867 11.686223 11.591434 11 C 7.251182 5.110057 4.642765 4.574249 5.106138 12 C 5.598221 5.280074 4.839556 3.007007 3.667635 13 C 4.273583 5.769325 2.962028 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408634 1.950346 15 C 4.515060 3.609878 2.357350 2.456711 2.515620 16 C 5.021624 2.342412 3.625211 2.776889 2.478477 17 C 6.308377 1.345883 4.084860 4.159592 3.808994 18 C 7.042494 2.369018 3.624460 5.046845 4.811230 19 C 6.698344 3.614244 2.370423 4.869083 4.825962 20 C 5.531782 4.065520 1.370758 3.753574 3.869401 21 C 2.805792 5.808298 2.856882 2.389977 2.684932 22 C 1.767684 6.648088 4.167697 2.855955 2.967692 23 C 1.683940 8.378163 6.582271 4.419306 4.346301 24 C 2.555932 8.518772 6.050614 4.884166 4.850333 25 C 3.983919 9.739917 7.053200 6.339976 6.281830 26 C 4.668498 10.807979 8.402870 7.281489 7.189826 27 C 6.043543 11.980089 9.415936 8.618155 8.518555 28 C 6.746621 12.188969 9.271735 9.107838 9.025410 29 C 6.300378 11.259203 8.072051 8.381724 8.327968 30 C 4.995661 10.007307 6.871798 7.002019 6.964626 31 C 8.168895 13.495457 10.515166 10.530642 10.440651 32 H 8.279961 5.354386 5.189011 5.585651 6.052752 33 H 5.063367 5.665238 5.461221 2.689059 3.346024 34 H 4.731056 2.552091 4.517681 2.432074 1.978185 35 H 8.028240 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194333 3.367951 3.644616 37 H 2.414782 9.142710 7.646037 5.189883 5.071796 38 H 4.376776 10.838670 8.782635 7.122117 7.016976 39 H 6.727283 12.830885 10.437954 9.398327 9.282536 40 H 7.132944 11.617374 8.206395 9.012354 8.971454 41 H 4.948444 9.342727 5.934935 6.573761 6.569017 42 H 4.906928 6.217464 2.327462 3.293060 4.057093 43 H 3.944131 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970966 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799756 14.336608 13 C 3.584748 2.424092 1.438577 4.690169 12.118505 14 C 4.257225 3.344781 2.455037 3.765490 11.340352 15 C 4.250775 3.179456 2.853111 4.621742 12.013103 16 C 4.128960 3.707501 3.435530 5.555868 12.865207 17 C 4.739477 4.269673 4.386700 6.596364 13.653335 18 C 5.442746 4.455821 4.869031 6.835578 13.626778 19 C 5.496149 3.992869 4.448830 6.124673 12.862962 20 C 4.920892 3.306763 3.458128 5.023965 12.074675 21 C 5.697209 4.539465 3.750746 2.372510 9.903792 22 C 6.706238 5.797480 4.853114 1.337956 8.877898 23 C 8.483337 7.956757 6.840792 2.298984 7.750851 24 C 8.862138 7.982521 7.015906 1.337236 6.839945 25 C 10.280804 9.280532 8.375350 2.432201 5.372172 26 C 11.296739 10.455787 9.466799 3.707314 4.818527 27 C 12.609026 11.668519 10.729084 4.845614 3.498969 28 C 12.992477 11.834469 11.018375 5.045460 2.586909 29 C 12.126352 10.815531 10.102159 4.204043 3.501724 30 C 10.758551 9.499742 8.753987 2.822806 4.819816 31 C 14.394060 13.180927 12.398161 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314731 33 H 2.145550 3.227011 2.126848 6.626835 14.082098 34 H 3.977159 4.111131 3.583503 5.762957 13.094665 35 H 6.245296 5.346591 5.871733 7.753983 14.288317 36 H 6.177095 4.664122 4.143041 2.547604 9.700061 37 H 9.221229 8.864562 7.693170 3.331043 7.686493 38 H 11.161218 10.527297 9.446388 4.062429 5.616075 39 H 13.418410 12.578643 11.588913 5.805577 3.479034 40 H 12.606874 11.148140 10.544995 4.840407 3.483190 41 H 10.143002 8.741460 8.103956 2.459251 5.636616 42 H 4.201460 2.488775 2.046042 4.767823 11.960937 43 H 4.001979 3.235301 2.078205 4.646495 11.917002 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068249 3.706991 3.553291 2.558529 1.394249 17 C 4.464843 4.654804 4.681796 3.822807 2.388312 18 C 4.829430 5.421921 5.065574 4.349001 2.789473 19 C 4.705824 5.310037 4.400141 3.843200 2.413313 20 C 4.257867 4.454657 3.135557 2.574508 1.390433 21 C 5.586400 4.609422 2.504910 1.470089 2.418535 22 C 6.775696 5.522048 3.585309 2.558310 3.597328 23 C 8.810226 7.226374 5.645939 4.717364 5.816123 24 C 8.980096 7.635353 5.698170 4.777196 5.733533 25 C 10.333738 9.060111 7.016696 6.142638 7.003920 26 C 11.459236 10.042830 8.131862 7.273152 8.208381 27 C 12.714985 11.361654 9.365697 8.529210 9.400260 28 C 12.954631 11.784583 9.624470 8.810890 9.551333 29 C 11.976516 10.966115 8.708467 7.909772 8.544231 30 C 10.638503 9.595859 7.369713 6.539948 7.217711 31 C 14.323017 13.191639 10.995855 10.203599 10.903060 32 H 1.077182 3.124939 4.439164 5.192284 4.710314 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270105 3.491406 3.787467 2.786791 2.173575 35 H 5.594878 6.364035 6.135845 5.428994 3.869163 36 H 5.832934 5.199586 2.906645 2.184959 2.662870 37 H 9.652971 7.958316 6.555199 5.661019 6.775027 38 H 11.450501 9.888728 8.170401 7.317121 8.344225 39 H 13.592626 12.154210 10.243047 9.413919 10.328688 40 H 12.348765 11.493764 9.159881 8.402479 8.915606 41 H 9.914929 9.036210 6.734841 5.929257 6.484230 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541750 4.672919 4.970161 4.255709 2.982604 22 C 4.477657 5.648431 6.065566 5.463698 4.270986 23 C 6.409064 7.601726 8.196464 7.757482 6.631765 24 C 6.519623 7.605290 7.969091 7.362834 6.276769 25 C 7.820441 8.817032 9.060647 8.394183 7.386405 26 C 8.935006 9.967858 10.305218 9.708631 8.692772 27 C 10.156695 11.126658 11.373069 10.732988 9.773902 28 C 10.394766 11.263633 11.339568 10.606140 9.728407 29 C 9.460375 10.265138 10.226474 9.421729 8.585556 30 C 8.139183 9.001246 9.030705 8.243695 7.338585 31 C 11.752275 12.573109 12.587739 11.835157 11.010175 32 H 4.711198 4.820896 5.014515 4.970342 4.786033 33 H 4.038456 5.139226 6.064690 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893363 2.680818 37 H 7.262558 8.460761 9.133939 8.766011 7.656203 38 H 8.974784 10.075850 10.551234 10.042962 8.984568 39 H 11.033676 12.027613 12.334351 11.736893 10.766963 40 H 9.877124 10.584397 10.405816 9.537269 8.792074 41 H 7.477819 8.271784 8.187991 7.327411 6.460656 42 H 4.063710 5.011431 5.099785 4.184249 2.939017 43 H 4.395956 5.620864 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719320 3.011774 2.500730 1.397178 27 C 7.205018 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253065 2.785265 29 C 6.454875 5.534887 4.956619 3.746843 2.414286 30 C 5.092364 4.154117 3.784285 2.471717 1.397916 31 C 8.775004 7.728046 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825942 9.944631 11.274392 33 H 4.644020 5.315297 6.714491 7.299644 8.749061 34 H 3.870529 4.583441 6.219688 6.559719 7.924871 35 H 6.000105 7.053451 9.130944 8.871189 9.900857 36 H 1.080614 2.084953 4.448921 3.860596 4.914488 37 H 4.827792 3.478534 1.077196 2.227838 2.931298 38 H 6.191056 4.831546 2.704729 2.735679 2.158688 39 H 8.137436 6.859312 5.045371 4.639825 3.394118 40 H 6.934147 6.174693 5.898709 4.612131 3.394926 41 H 4.461765 3.764196 4.055201 2.659209 2.141463 42 H 2.690031 3.883691 6.084168 5.897230 7.090288 43 H 2.824692 3.557198 5.283776 5.475859 6.797075 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422923 1.397959 0.000000 30 C 2.411842 2.784216 2.403189 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447207 3.708840 32 H 12.433714 13.669897 13.855807 12.831335 11.510475 33 H 9.619320 10.968809 11.509262 10.800009 9.427962 34 H 8.924515 10.201550 10.579950 9.758803 8.417823 35 H 11.140942 12.162577 12.076051 10.946876 9.806304 36 H 6.237848 7.306338 7.293497 6.203938 4.908268 37 H 2.876027 4.206240 5.250980 5.289532 4.302840 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288248 9.436577 9.547715 8.533195 7.248817 43 H 7.799622 9.052629 9.415958 8.609914 7.284267 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928817 4.153570 0.000000 34 H 11.964317 4.994229 3.572081 0.000000 35 H 13.280460 5.614159 7.027092 4.251232 0.000000 36 H 8.608949 6.639789 5.408614 4.507399 5.821525 37 H 6.581287 10.686171 7.341758 6.964649 10.052446 38 H 4.567735 12.459300 9.360153 8.835091 11.415514 39 H 2.664615 14.568433 11.695922 11.010571 13.124765 40 H 2.667203 13.149467 11.415257 10.275602 11.068299 41 H 4.584696 10.739288 8.978295 7.870163 8.950805 42 H 10.869887 4.577122 3.827890 4.524860 6.133987 43 H 10.791526 5.146400 2.780893 4.434264 7.180138 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589919 2.204805 0.000000 39 H 8.304155 4.648186 2.447510 0.000000 40 H 6.526451 6.310849 4.945001 4.290606 0.000000 41 H 4.100048 4.783142 4.286676 4.943769 2.473745 42 H 2.673122 7.055219 8.455072 10.365390 8.872111 43 H 3.378780 6.106332 7.748916 9.869358 9.142150 41 42 43 41 H 0.000000 42 H 6.512701 0.000000 43 H 6.771134 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356215 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709565455 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357443549 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2672. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3368 2672. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1001. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2488 1706. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 A.U. after 6 cycles NFock= 6 Conv=0.14D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000553 -0.000000149 -0.000000336 2 9 -0.000001731 0.000001595 0.000000699 3 9 0.000000265 0.000000008 0.000000099 4 8 -0.000001125 0.000000032 -0.000000411 5 1 -0.000001237 0.000000377 -0.000000163 6 7 -0.000002131 -0.000000218 -0.000000979 7 7 -0.000001108 -0.000000327 -0.000000724 8 7 -0.000001156 -0.000000425 -0.000000785 9 7 0.000000598 -0.000000185 0.000000114 10 7 0.000003299 -0.000000421 0.000000908 11 6 -0.000001649 -0.000000200 -0.000000822 12 6 -0.000001788 -0.000000346 -0.000001025 13 6 -0.000000655 -0.000000521 -0.000000721 14 6 -0.000000642 -0.000000091 -0.000000235 15 6 -0.000000677 0.000000463 0.000000063 16 6 -0.000001220 0.000000801 0.000000219 17 6 -0.000001238 0.000001199 0.000000536 18 6 -0.000000746 0.000001178 0.000000741 19 6 -0.000000230 0.000000798 0.000000608 20 6 -0.000000222 0.000000386 0.000000251 21 6 -0.000000028 -0.000000148 -0.000000109 22 6 0.000000081 -0.000000095 -0.000000114 23 6 0.000000010 -0.000000188 -0.000000144 24 6 0.000000561 -0.000000209 0.000000021 25 6 0.000001189 -0.000000270 0.000000254 26 6 0.000001187 -0.000000316 0.000000147 27 6 0.000001755 -0.000000405 0.000000337 28 6 0.000002279 -0.000000351 0.000000563 29 6 0.000002255 -0.000000249 0.000000611 30 6 0.000001721 -0.000000242 0.000000467 31 6 0.000002805 -0.000000350 0.000000859 32 1 -0.000001767 -0.000000114 -0.000000790 33 1 -0.000001963 -0.000000385 -0.000001086 34 1 -0.000001583 0.000000823 0.000000089 35 1 -0.000000772 0.000001549 0.000001025 36 1 0.000000378 -0.000000118 0.000000034 37 1 -0.000000107 -0.000000222 -0.000000234 38 1 0.000000783 -0.000000363 -0.000000014 39 1 0.000001738 -0.000000431 0.000000320 40 1 0.000002675 -0.000000234 0.000000844 41 1 0.000001692 -0.000000169 0.000000515 42 1 -0.000000240 -0.000000643 -0.000000648 43 1 -0.000000703 -0.000000821 -0.000000985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003299 RMS 0.000000947 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 0.000000015 Search for a local minimum. Step number 121 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 DE= -3.18D-12 DEPred=-1.01D-11 R= 3.16D-01 Trust test= 3.16D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-4.35594758D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002551 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 -0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 -0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 0.00000 0.00000 2.91887 R19 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 -0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 -0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 -0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 -0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 -0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 -0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 -0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 -0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 -0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 -0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 -0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 -0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 -0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 -0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 -0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 -0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13432 D5 -2.85223 0.00000 0.00000 0.00000 0.00000 -2.85223 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90183 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 -0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00000 0.00000 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07771 0.00000 0.00000 0.00004 0.00004 -3.07767 D80 0.06456 0.00000 0.00000 0.00004 0.00004 0.06460 D81 0.07530 0.00000 0.00000 0.00004 0.00004 0.07534 D82 -3.06562 0.00000 0.00000 0.00004 0.00004 -3.06558 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.166284D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233969 5.336064 7.763113 2 9 0 -0.209399 7.358281 1.454101 3 9 0 3.029554 10.099841 4.840815 4 8 0 2.783128 5.893664 5.091163 5 1 0 1.838041 5.707573 5.036010 6 7 0 4.851965 6.240109 1.504169 7 7 0 4.808765 8.241233 2.550052 8 7 0 4.710839 7.232902 3.444444 9 7 0 1.916308 7.709221 8.767770 10 7 0 -0.156711 9.187807 15.911227 11 6 0 4.895026 7.593327 1.406766 12 6 0 4.725918 6.052021 2.801496 13 6 0 4.463369 7.507979 4.834622 14 6 0 2.973942 7.286568 5.178664 15 6 0 2.074389 8.054481 4.161651 16 6 0 1.282075 7.344787 3.260262 17 6 0 0.549356 8.050810 2.323638 18 6 0 0.525405 9.443970 2.303930 19 6 0 1.347043 10.131590 3.171367 20 6 0 2.119884 9.440132 4.055791 21 6 0 2.621983 7.813804 6.505053 22 6 0 2.249855 7.098283 7.625130 23 6 0 1.780204 5.496557 9.376803 24 6 0 1.658575 6.838349 9.749277 25 6 0 1.271826 7.320941 11.080665 26 6 0 1.069413 6.441030 12.146916 27 6 0 0.701831 6.917130 13.391362 28 6 0 0.532260 8.290731 13.584712 29 6 0 0.734585 9.179569 12.524843 30 6 0 1.101608 8.693339 11.284915 31 6 0 0.152073 8.786246 14.868941 32 1 0 4.999124 8.114555 0.469853 33 1 0 4.645936 5.110878 3.316839 34 1 0 1.267081 6.266249 3.226286 35 1 0 -0.180087 9.936457 1.642540 36 1 0 2.637968 8.887359 6.627331 37 1 0 1.614054 4.623522 9.985537 38 1 0 1.201927 5.376801 12.016276 39 1 0 0.547045 6.233942 14.213263 40 1 0 0.602752 10.240435 12.678920 41 1 0 1.259857 9.370015 10.458560 42 1 0 4.745251 8.537393 5.020326 43 1 0 5.057011 6.840057 5.455607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061378 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780624 4.443751 4.555198 0.964812 0.000000 6 N 6.844384 5.183650 5.417741 4.155314 4.673461 7 N 6.499661 5.211783 3.444940 4.008931 4.628675 8 N 5.327643 5.309042 3.604984 2.867283 3.621144 9 N 2.596559 7.624405 4.730260 4.191070 4.235417 10 N 9.324325 14.572523 11.555869 11.686223 11.591436 11 C 7.251180 5.110054 4.642768 4.574248 5.106138 12 C 5.598219 5.280071 4.839558 3.007006 3.667634 13 C 4.273581 5.769324 2.962029 2.344149 3.189729 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515062 3.609878 2.357350 2.456711 2.515620 16 C 5.021628 2.342412 3.625211 2.776889 2.478478 17 C 6.308381 1.345883 4.084861 4.159593 3.808994 18 C 7.042497 2.369018 3.624460 5.046846 4.811231 19 C 6.698347 3.614244 2.370423 4.869083 4.825962 20 C 5.531784 4.065520 1.370758 3.753574 3.869401 21 C 2.805792 5.808300 2.856881 2.389977 2.684933 22 C 1.767684 6.648092 4.167697 2.855954 2.967694 23 C 1.683940 8.378171 6.582271 4.419305 4.346303 24 C 2.555932 8.518780 6.050613 4.884166 4.850335 25 C 3.983919 9.739927 7.053200 6.339976 6.281832 26 C 4.668497 10.808007 8.402867 7.281489 7.189835 27 C 6.043542 11.980116 9.415934 8.618155 8.518563 28 C 6.746620 12.188981 9.271736 9.107838 9.025412 29 C 6.300377 11.259198 8.072055 8.381724 8.327964 30 C 4.995661 10.007299 6.871801 7.002018 6.964621 31 C 8.168894 13.495469 10.515168 10.530642 10.440653 32 H 8.279960 5.354382 5.189014 5.585651 6.052751 33 H 5.063364 5.665236 5.461222 2.689058 3.346023 34 H 4.731059 2.552091 4.517681 2.432074 1.978185 35 H 8.028245 2.585220 4.534033 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142718 7.646036 5.189883 5.071799 38 H 4.376775 10.838710 8.782629 7.122116 7.016990 39 H 6.727282 12.830922 10.437950 9.398327 9.282548 40 H 7.132943 11.617356 8.206402 9.012353 8.971446 41 H 4.948443 9.342701 5.934942 6.573760 6.569005 42 H 4.906926 6.217462 2.327463 3.293060 4.057093 43 H 3.944128 6.634431 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799754 14.336606 13 C 3.584748 2.424092 1.438577 4.690167 12.118504 14 C 4.257224 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621745 12.013108 16 C 4.128957 3.707500 3.435529 5.555872 12.865215 17 C 4.739474 4.269671 4.386698 6.596369 13.653346 18 C 5.442744 4.455819 4.869030 6.835583 13.626791 19 C 5.496149 3.992869 4.448829 6.124677 12.862972 20 C 4.920893 3.306764 3.458129 5.023967 12.074681 21 C 5.697208 4.539466 3.750746 2.372510 9.903793 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483334 7.956756 6.840789 2.298984 7.750849 24 C 8.862135 7.982520 7.015904 1.337236 6.839944 25 C 10.280802 9.280531 8.375347 2.432201 5.372172 26 C 11.296731 10.455778 9.466787 3.707312 4.818527 27 C 12.609018 11.668512 10.729075 4.845613 3.498969 28 C 12.992475 11.834469 11.018373 5.045460 2.586909 29 C 12.126356 10.815539 10.102166 4.204044 3.501724 30 C 10.758555 9.499750 8.753994 2.822808 4.819816 31 C 14.394059 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314733 33 H 2.145550 3.227011 2.126848 6.626833 14.082094 34 H 3.977155 4.111129 3.583501 5.762961 13.094671 35 H 6.245293 5.346588 5.871731 7.753990 14.288333 36 H 6.177095 4.664123 4.143041 2.547604 9.700063 37 H 9.221227 8.864561 7.693168 3.331043 7.686489 38 H 11.161204 10.527281 9.446368 4.062426 5.616076 39 H 13.418399 12.578631 11.588898 5.805576 3.479034 40 H 12.606882 11.148154 10.545007 4.840410 3.483190 41 H 10.143011 8.741476 8.103971 2.459255 5.636616 42 H 4.201460 2.488775 2.046042 4.767822 11.960936 43 H 4.001980 3.235300 2.078205 4.646492 11.916997 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068247 3.706989 3.553290 2.558529 1.394249 17 C 4.464840 4.654802 4.681795 3.822807 2.388312 18 C 4.829428 5.421919 5.065573 4.349001 2.789473 19 C 4.705824 5.310037 4.400141 3.843200 2.413313 20 C 4.257868 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522047 3.585307 2.558310 3.597330 23 C 8.810224 7.226371 5.645936 4.717364 5.816126 24 C 8.980095 7.635350 5.698167 4.777196 5.733536 25 C 10.333736 9.060108 7.016693 6.142638 7.003923 26 C 11.459229 10.042820 8.131848 7.273150 8.208389 27 C 12.714979 11.361644 9.365686 8.529208 9.400268 28 C 12.954631 11.784580 9.624468 8.810891 9.551337 29 C 11.976522 10.966119 8.708475 7.909774 8.544230 30 C 10.638509 9.595863 7.369721 6.539950 7.217709 31 C 14.323017 13.191637 10.995853 10.203600 10.903065 32 H 1.077182 3.124939 4.439164 5.192284 4.710314 33 H 3.142129 1.075976 2.843078 3.315959 3.998920 34 H 4.270102 3.491403 3.787466 2.786791 2.173575 35 H 5.594875 6.364033 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906644 2.184959 2.662871 37 H 9.652970 7.958313 6.555197 5.661019 6.775030 38 H 11.450488 9.888711 8.170377 7.317116 8.344236 39 H 13.592617 12.154197 10.243030 9.413917 10.328699 40 H 12.348776 11.493773 9.159896 8.402483 8.915603 41 H 9.914941 9.036221 6.734860 5.929261 6.484223 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541752 4.672921 4.970163 4.255710 2.982605 22 C 4.477660 5.648435 6.065570 5.463701 4.270987 23 C 6.409069 7.601732 8.196470 7.757487 6.631767 24 C 6.519628 7.605297 7.969098 7.362839 6.276772 25 C 7.820447 8.817040 9.060656 8.394189 7.386409 26 C 8.935022 9.967881 10.305240 9.708646 8.692779 27 C 10.156711 11.126680 11.373091 10.733004 9.773910 28 C 10.394773 11.263642 11.339579 10.606149 9.728412 29 C 9.460372 10.265135 10.226472 9.421728 8.585557 30 C 8.139178 9.001239 9.030700 8.243693 7.338584 31 C 11.752283 12.573119 12.587751 11.835166 11.010180 32 H 4.711196 4.820894 5.014513 4.970342 4.786034 33 H 4.038454 5.139224 6.064689 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844021 3.893364 2.680818 37 H 7.262563 8.460767 9.133945 8.766015 7.656205 38 H 8.974808 10.075882 10.551265 10.042982 8.984577 39 H 11.033697 12.027643 12.334381 11.736913 10.766973 40 H 9.877114 10.584383 10.405804 9.537263 8.792072 41 H 7.477803 8.271763 8.187971 7.327399 6.460651 42 H 4.063708 5.011430 5.099784 4.184248 2.939017 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010457 4.719319 3.011773 2.500729 1.397178 27 C 7.205016 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203006 4.253064 2.785264 29 C 6.454878 5.534888 4.956617 3.746843 2.414286 30 C 5.092367 4.154119 3.784284 2.471717 1.397916 31 C 8.775005 7.728047 6.605789 5.681092 4.213312 32 H 6.493450 7.732352 9.825941 9.944630 11.274392 33 H 4.644019 5.315295 6.714487 7.299640 8.749057 34 H 3.870530 4.583443 6.219693 6.559724 7.924877 35 H 6.000108 7.053456 9.130952 8.871197 9.900868 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478534 1.077196 2.227837 2.931296 38 H 6.191051 4.831543 2.704730 2.735678 2.158687 39 H 8.137433 6.859310 5.045370 4.639825 3.394118 40 H 6.934152 6.174695 5.898708 4.612131 3.394926 41 H 4.461770 3.764198 4.055199 2.659209 2.141463 42 H 2.690030 3.883689 6.084166 5.897227 7.090285 43 H 2.824691 3.557195 5.283771 5.475854 6.797070 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433708 13.669892 13.855808 12.831341 11.510481 33 H 9.619308 10.968798 11.509258 10.800012 9.427965 34 H 8.924532 10.201565 10.579956 9.758799 8.417817 35 H 11.140969 12.162605 12.076064 10.946873 9.806298 36 H 6.237845 7.306336 7.293498 6.203942 4.908272 37 H 2.876026 4.206238 5.250977 5.289528 4.302836 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288233 9.436564 9.547713 8.533205 7.248829 43 H 7.799601 9.052610 9.415953 8.609923 7.284278 31 32 33 34 35 31 C 0.000000 32 H 15.207853 0.000000 33 H 12.928813 4.153570 0.000000 34 H 11.964324 4.994227 3.572078 0.000000 35 H 13.280475 5.614156 7.027090 4.251232 0.000000 36 H 8.608951 6.639790 5.408614 4.507400 5.821528 37 H 6.581283 10.686170 7.341754 6.964655 10.052453 38 H 4.567735 12.459288 9.360134 8.835117 11.415552 39 H 2.664615 14.568425 11.695907 11.010593 13.124802 40 H 2.667203 13.149478 11.415264 10.275591 11.068285 41 H 4.584696 10.739299 8.978305 7.870146 8.950782 42 H 10.869886 4.577122 3.827890 4.524858 6.133986 43 H 10.791521 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589913 2.204808 0.000000 39 H 8.304152 4.648185 2.447511 0.000000 40 H 6.526458 6.310844 4.945002 4.290606 0.000000 41 H 4.100056 4.783137 4.286676 4.943769 2.473746 42 H 2.673122 7.055217 8.455045 10.365370 8.872131 43 H 3.378779 6.106328 7.748882 9.869331 9.142169 41 42 43 41 H 0.000000 42 H 6.512727 0.000000 43 H 6.771160 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356218 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708484568 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356362652 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2672. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1989 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2431 2207. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000523 -0.000000150 -0.000000320 2 9 -0.000001736 0.000001574 0.000000682 3 9 0.000000237 -0.000000048 0.000000060 4 8 -0.000001166 0.000000019 -0.000000429 5 1 -0.000001223 0.000000372 -0.000000157 6 7 -0.000002103 -0.000000202 -0.000001002 7 7 -0.000001081 -0.000000326 -0.000000711 8 7 -0.000001190 -0.000000424 -0.000000837 9 7 0.000000603 -0.000000181 0.000000101 10 7 0.000003291 -0.000000416 0.000000922 11 6 -0.000001681 -0.000000213 -0.000000829 12 6 -0.000001785 -0.000000343 -0.000000980 13 6 -0.000000657 -0.000000521 -0.000000704 14 6 -0.000000625 -0.000000040 -0.000000301 15 6 -0.000000655 0.000000396 0.000000115 16 6 -0.000001184 0.000000809 0.000000232 17 6 -0.000001238 0.000001164 0.000000554 18 6 -0.000000754 0.000001206 0.000000743 19 6 -0.000000222 0.000000846 0.000000612 20 6 -0.000000192 0.000000415 0.000000289 21 6 -0.000000056 -0.000000080 -0.000000103 22 6 0.000000021 -0.000000133 -0.000000082 23 6 0.000000015 -0.000000188 -0.000000185 24 6 0.000000626 -0.000000207 0.000000062 25 6 0.000001158 -0.000000257 0.000000219 26 6 0.000001188 -0.000000325 0.000000165 27 6 0.000001720 -0.000000395 0.000000347 28 6 0.000002277 -0.000000343 0.000000573 29 6 0.000002275 -0.000000253 0.000000641 30 6 0.000001714 -0.000000241 0.000000475 31 6 0.000002833 -0.000000374 0.000000791 32 1 -0.000001769 -0.000000116 -0.000000787 33 1 -0.000001961 -0.000000377 -0.000001095 34 1 -0.000001581 0.000000812 0.000000092 35 1 -0.000000778 0.000001551 0.000001028 36 1 0.000000367 -0.000000134 0.000000032 37 1 -0.000000112 -0.000000222 -0.000000252 38 1 0.000000761 -0.000000352 -0.000000002 39 1 0.000001736 -0.000000429 0.000000306 40 1 0.000002685 -0.000000240 0.000000840 41 1 0.000001709 -0.000000165 0.000000525 42 1 -0.000000239 -0.000000650 -0.000000657 43 1 -0.000000705 -0.000000817 -0.000000977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003291 RMS 0.000000947 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 0.000000010 Search for a local minimum. Step number 122 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 DE= -3.64D-12 DEPred=-4.17D-12 R= 8.73D-01 Trust test= 8.73D-01 RLast= 8.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.78124670D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001632 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 -0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91887 -0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 -0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 -0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 -0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 -0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 -0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 -0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 -0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 -0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 -0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 -0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 -0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 -0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 -0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 -0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 -0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 -0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13432 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85223 0.00000 0.00000 -0.00000 -0.00000 -2.85223 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09301 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90183 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 -0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00000 -0.00000 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07767 -0.00000 0.00000 -0.00003 -0.00003 -3.07770 D80 0.06460 -0.00000 0.00000 -0.00003 -0.00003 0.06458 D81 0.07534 -0.00000 0.00000 -0.00003 -0.00003 0.07531 D82 -3.06558 -0.00000 0.00000 -0.00003 -0.00003 -3.06560 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00000 -0.00000 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 -0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 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=-1.714075D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233979 5.336064 7.763115 2 9 0 -0.209403 7.358268 1.454107 3 9 0 3.029548 10.099841 4.840812 4 8 0 2.783136 5.893664 5.091164 5 1 0 1.838049 5.707569 5.036013 6 7 0 4.851968 6.240116 1.504167 7 7 0 4.808761 8.241239 2.550049 8 7 0 4.710840 7.232908 3.444442 9 7 0 1.916311 7.709220 8.767770 10 7 0 -0.156717 9.187810 15.911224 11 6 0 4.895023 7.593333 1.406763 12 6 0 4.725923 6.052027 2.801494 13 6 0 4.463371 7.507984 4.834621 14 6 0 2.973945 7.286569 5.178664 15 6 0 2.074388 8.054478 4.161653 16 6 0 1.282075 7.344780 3.260265 17 6 0 0.549351 8.050801 2.323642 18 6 0 0.525395 9.443960 2.303934 19 6 0 1.347034 10.131584 3.171368 20 6 0 2.119878 9.440129 4.055791 21 6 0 2.621985 7.813804 6.505054 22 6 0 2.249859 7.098283 7.625130 23 6 0 1.780212 5.496557 9.376804 24 6 0 1.658579 6.838349 9.749277 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069385 6.441028 12.146909 27 6 0 0.701801 6.917129 13.391354 28 6 0 0.532258 8.290732 13.584710 29 6 0 0.734612 9.179572 12.524848 30 6 0 1.101636 8.693342 11.284921 31 6 0 0.152069 8.786248 14.868938 32 1 0 4.999118 8.114561 0.469851 33 1 0 4.645945 5.110884 3.316837 34 1 0 1.267084 6.266243 3.226290 35 1 0 -0.180100 9.936445 1.642545 36 1 0 2.637967 8.887360 6.627330 37 1 0 1.614066 4.623521 9.985538 38 1 0 1.201875 5.376797 12.016263 39 1 0 0.546992 6.233939 14.213249 40 1 0 0.602801 10.240440 12.678930 41 1 0 1.259907 9.370019 10.458571 42 1 0 4.745250 8.537400 5.020324 43 1 0 5.057016 6.840065 5.455604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061375 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443751 4.555198 0.964812 0.000000 6 N 6.844385 5.183652 5.417739 4.155315 4.673462 7 N 6.499662 5.211785 3.444938 4.008931 4.628675 8 N 5.327644 5.309043 3.604982 2.867283 3.621144 9 N 2.596559 7.624402 4.730261 4.191070 4.235416 10 N 9.324325 14.572516 11.555868 11.686223 11.591435 11 C 7.251181 5.110056 4.642766 4.574248 5.106138 12 C 5.598220 5.280073 4.839557 3.007007 3.667634 13 C 4.273582 5.769325 2.962028 2.344149 3.189728 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515061 3.609878 2.357350 2.456711 2.515620 16 C 5.021626 2.342412 3.625211 2.776889 2.478477 17 C 6.308378 1.345883 4.084861 4.159593 3.808994 18 C 7.042495 2.369018 3.624460 5.046845 4.811230 19 C 6.698345 3.614244 2.370423 4.869083 4.825962 20 C 5.531783 4.065520 1.370758 3.753574 3.869401 21 C 2.805791 5.808299 2.856881 2.389977 2.684933 22 C 1.767684 6.648090 4.167697 2.855954 2.967693 23 C 1.683940 8.378166 6.582271 4.419305 4.346302 24 C 2.555932 8.518775 6.050613 4.884166 4.850334 25 C 3.983919 9.739921 7.053200 6.339976 6.281830 26 C 4.668498 10.807990 8.402869 7.281489 7.189829 27 C 6.043543 11.980099 9.415935 8.618155 8.518558 28 C 6.746620 12.188974 9.271736 9.107838 9.025411 29 C 6.300378 11.259202 8.072053 8.381724 8.327967 30 C 4.995661 10.007305 6.871799 7.002018 6.964624 31 C 8.168895 13.495462 10.515167 10.530642 10.440652 32 H 8.279960 5.354384 5.189012 5.585651 6.052752 33 H 5.063365 5.665237 5.461221 2.689059 3.346024 34 H 4.731057 2.552091 4.517681 2.432074 1.978185 35 H 8.028242 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142713 7.646036 5.189883 5.071797 38 H 4.376776 10.838684 8.782632 7.122116 7.016981 39 H 6.727282 12.830898 10.437953 9.398327 9.282540 40 H 7.132944 11.617368 8.206398 9.012354 8.971451 41 H 4.948443 9.342718 5.934937 6.573760 6.569012 42 H 4.906927 6.217463 2.327462 3.293060 4.057093 43 H 3.944130 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799755 14.336607 13 C 3.584748 2.424092 1.438577 4.690169 12.118505 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621743 12.013105 16 C 4.128959 3.707501 3.435530 5.555870 12.865210 17 C 4.739476 4.269672 4.386699 6.596366 13.653340 18 C 5.442745 4.455820 4.869030 6.835580 13.626783 19 C 5.496149 3.992868 4.448829 6.124675 12.862966 20 C 4.920893 3.306763 3.458128 5.023966 12.074677 21 C 5.697209 4.539466 3.750746 2.372510 9.903793 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483335 7.956756 6.840791 2.298984 7.750850 24 C 8.862137 7.982521 7.015905 1.337236 6.839945 25 C 10.280803 9.280531 8.375348 2.432201 5.372172 26 C 11.296736 10.455783 9.466794 3.707313 4.818527 27 C 12.609023 11.668517 10.729081 4.845613 3.498969 28 C 12.992476 11.834469 11.018374 5.045460 2.586909 29 C 12.126353 10.815534 10.102161 4.204043 3.501724 30 C 10.758553 9.499745 8.753989 2.822806 4.819816 31 C 14.394060 13.180927 12.398160 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314732 33 H 2.145550 3.227011 2.126848 6.626834 14.082097 34 H 3.977158 4.111130 3.583502 5.762958 13.094667 35 H 6.245295 5.346590 5.871732 7.753986 14.288324 36 H 6.177095 4.664122 4.143041 2.547604 9.700062 37 H 9.221228 8.864562 7.693169 3.331043 7.686491 38 H 11.161213 10.527291 9.446380 4.062428 5.616076 39 H 13.418406 12.578639 11.588907 5.805577 3.479034 40 H 12.606877 11.148145 10.544999 4.840408 3.483190 41 H 10.143005 8.741466 8.103961 2.459253 5.636616 42 H 4.201460 2.488775 2.046042 4.767823 11.960936 43 H 4.001980 3.235301 2.078205 4.646494 11.917000 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706990 3.553291 2.558529 1.394249 17 C 4.464842 4.654803 4.681796 3.822807 2.388312 18 C 4.829429 5.421920 5.065573 4.349001 2.789473 19 C 4.705824 5.310037 4.400141 3.843200 2.413313 20 C 4.257867 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418535 22 C 6.775696 5.522048 3.585308 2.558310 3.597329 23 C 8.810225 7.226372 5.645938 4.717364 5.816125 24 C 8.980095 7.635352 5.698168 4.777196 5.733535 25 C 10.333737 9.060110 7.016695 6.142638 7.003921 26 C 11.459234 10.042826 8.131857 7.273151 8.208384 27 C 12.714982 11.361650 9.365693 8.529209 9.400263 28 C 12.954631 11.784582 9.624469 8.810890 9.551335 29 C 11.976518 10.966117 8.708470 7.909772 8.544231 30 C 10.638506 9.595860 7.369716 6.539948 7.217710 31 C 14.323017 13.191638 10.995855 10.203600 10.903062 32 H 1.077182 3.124939 4.439164 5.192284 4.710313 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270104 3.491405 3.787466 2.786791 2.173575 35 H 5.594877 6.364034 6.135845 5.428995 3.869163 36 H 5.832934 5.199586 2.906644 2.184959 2.662870 37 H 9.652970 7.958314 6.555198 5.661019 6.775028 38 H 11.450496 9.888722 8.170392 7.317119 8.344229 39 H 13.592623 12.154205 10.243041 9.413918 10.328692 40 H 12.348769 11.493767 9.159886 8.402480 8.915605 41 H 9.914933 9.036214 6.734848 5.929259 6.484228 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672920 4.970162 4.255710 2.982605 22 C 4.477658 5.648433 6.065568 5.463699 4.270986 23 C 6.409066 7.601728 8.196466 7.757484 6.631766 24 C 6.519625 7.605293 7.969094 7.362836 6.276770 25 C 7.820443 8.817035 9.060650 8.394185 7.386407 26 C 8.935012 9.967867 10.305226 9.708637 8.692775 27 C 10.156701 11.126666 11.373078 10.732994 9.773905 28 C 10.394769 11.263636 11.339572 10.606144 9.728409 29 C 9.460374 10.265137 10.226474 9.421729 8.585557 30 C 8.139182 9.001244 9.030704 8.243694 7.338585 31 C 11.752278 12.573113 12.587744 11.835161 11.010177 32 H 4.711198 4.820895 5.014514 4.970342 4.786033 33 H 4.038455 5.139225 6.064689 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893363 2.680818 37 H 7.262559 8.460763 9.133941 8.766013 7.656204 38 H 8.974792 10.075862 10.551246 10.042970 8.984571 39 H 11.033684 12.027624 12.334362 11.736901 10.766967 40 H 9.877121 10.584392 10.405812 9.537267 8.792073 41 H 7.477813 8.271777 8.187984 7.327407 6.460655 42 H 4.063709 5.011431 5.099784 4.184249 2.939017 43 H 4.395956 5.620863 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719320 3.011774 2.500730 1.397178 27 C 7.205017 5.973160 4.392905 3.766477 2.413976 28 C 7.397023 6.315748 5.203007 4.253064 2.785265 29 C 6.454876 5.534887 4.956618 3.746843 2.414286 30 C 5.092365 4.154118 3.784285 2.471717 1.397916 31 C 8.775005 7.728047 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825941 9.944631 11.274392 33 H 4.644019 5.315296 6.714489 7.299642 8.749060 34 H 3.870529 4.583442 6.219690 6.559721 7.924873 35 H 6.000106 7.053453 9.130947 8.871192 9.900862 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827792 3.478534 1.077196 2.227838 2.931297 38 H 6.191054 4.831545 2.704729 2.735678 2.158688 39 H 8.137435 6.859311 5.045370 4.639825 3.394118 40 H 6.934149 6.174694 5.898709 4.612131 3.394926 41 H 4.461767 3.764197 4.055200 2.659208 2.141463 42 H 2.690030 3.883690 6.084167 5.897229 7.090287 43 H 2.824692 3.557197 5.283774 5.475857 6.797073 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381501 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433712 13.669895 13.855808 12.831337 11.510477 33 H 9.619315 10.968805 11.509260 10.800010 9.427963 34 H 8.924521 10.201555 10.579953 9.758801 8.417821 35 H 11.140952 12.162588 12.076056 10.946875 9.806302 36 H 6.237847 7.306338 7.293498 6.203940 4.908269 37 H 2.876027 4.206239 5.250979 5.289531 4.302838 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288242 9.436572 9.547714 8.533199 7.248821 43 H 7.799614 9.052622 9.415956 8.609917 7.284271 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928815 4.153570 0.000000 34 H 11.964320 4.994228 3.572080 0.000000 35 H 13.280466 5.614158 7.027091 4.251232 0.000000 36 H 8.608950 6.639789 5.408614 4.507400 5.821526 37 H 6.581286 10.686171 7.341756 6.964651 10.052449 38 H 4.567735 12.459296 9.360146 8.835100 11.415528 39 H 2.664615 14.568430 11.695916 11.010579 13.124779 40 H 2.667203 13.149471 11.415259 10.275599 11.068295 41 H 4.584696 10.739292 8.978299 7.870157 8.950797 42 H 10.869887 4.577122 3.827890 4.524859 6.133986 43 H 10.791524 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589917 2.204806 0.000000 39 H 8.304154 4.648185 2.447511 0.000000 40 H 6.526453 6.310847 4.945001 4.290606 0.000000 41 H 4.100051 4.783140 4.286676 4.943769 2.473745 42 H 2.673122 7.055218 8.455062 10.365383 8.872118 43 H 3.378780 6.106330 7.748904 9.869348 9.142156 41 42 43 41 H 0.000000 42 H 6.512710 0.000000 43 H 6.771143 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356216 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709211854 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357089941 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= 0.000024 -0.000014 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1769. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 762 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1769. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2488 1706. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000539 -0.000000146 -0.000000343 2 9 -0.000001734 0.000001590 0.000000695 3 9 0.000000237 -0.000000028 0.000000067 4 8 -0.000001138 0.000000032 -0.000000413 5 1 -0.000001231 0.000000375 -0.000000159 6 7 -0.000002122 -0.000000214 -0.000000994 7 7 -0.000001098 -0.000000334 -0.000000720 8 7 -0.000001167 -0.000000428 -0.000000803 9 7 0.000000609 -0.000000164 0.000000088 10 7 0.000003293 -0.000000414 0.000000927 11 6 -0.000001659 -0.000000198 -0.000000827 12 6 -0.000001787 -0.000000338 -0.000001000 13 6 -0.000000653 -0.000000524 -0.000000712 14 6 -0.000000637 -0.000000072 -0.000000262 15 6 -0.000000686 0.000000461 0.000000065 16 6 -0.000001203 0.000000807 0.000000231 17 6 -0.000001230 0.000001198 0.000000544 18 6 -0.000000736 0.000001209 0.000000757 19 6 -0.000000230 0.000000752 0.000000607 20 6 -0.000000205 0.000000423 0.000000270 21 6 -0.000000036 -0.000000121 -0.000000107 22 6 0.000000063 -0.000000109 -0.000000112 23 6 0.000000007 -0.000000206 -0.000000155 24 6 0.000000575 -0.000000211 0.000000052 25 6 0.000001181 -0.000000259 0.000000242 26 6 0.000001186 -0.000000326 0.000000178 27 6 0.000001739 -0.000000356 0.000000357 28 6 0.000002271 -0.000000337 0.000000591 29 6 0.000002249 -0.000000275 0.000000659 30 6 0.000001711 -0.000000222 0.000000480 31 6 0.000002839 -0.000000390 0.000000753 32 1 -0.000001767 -0.000000116 -0.000000790 33 1 -0.000001962 -0.000000382 -0.000001090 34 1 -0.000001583 0.000000820 0.000000089 35 1 -0.000000772 0.000001546 0.000001029 36 1 0.000000374 -0.000000127 0.000000032 37 1 -0.000000110 -0.000000237 -0.000000229 38 1 0.000000780 -0.000000369 -0.000000014 39 1 0.000001743 -0.000000429 0.000000305 40 1 0.000002678 -0.000000245 0.000000835 41 1 0.000001696 -0.000000167 0.000000512 42 1 -0.000000241 -0.000000647 -0.000000651 43 1 -0.000000704 -0.000000819 -0.000000983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003293 RMS 0.000000946 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 123 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 DE= 3.64D-12 DEPred=-1.71D-12 R=-2.12D+00 Trust test=-2.12D+00 RLast= 5.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-2.68871413D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002135 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 -0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 0.00000 0.00000 2.91887 R19 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 -0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 -0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 -0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 -0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 -0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 -0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 -0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13432 D5 -2.85223 0.00000 0.00000 -0.00000 -0.00000 -2.85223 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09301 D46 -3.03093 0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90183 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00000 0.00000 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07770 0.00000 0.00000 0.00003 0.00003 -3.07766 D80 0.06458 0.00000 0.00000 0.00003 0.00003 0.06461 D81 0.07531 0.00000 0.00000 0.00004 0.00004 0.07535 D82 -3.06560 0.00000 0.00000 0.00003 0.00003 -3.06557 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 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=-2.893591D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233967 5.336064 7.763113 2 9 0 -0.209398 7.358285 1.454099 3 9 0 3.029556 10.099841 4.840815 4 8 0 2.783126 5.893664 5.091162 5 1 0 1.838038 5.707574 5.036010 6 7 0 4.851964 6.240108 1.504169 7 7 0 4.808766 8.241231 2.550052 8 7 0 4.710839 7.232900 3.444444 9 7 0 1.916308 7.709221 8.767770 10 7 0 -0.156710 9.187807 15.911227 11 6 0 4.895027 7.593325 1.406766 12 6 0 4.725917 6.052019 2.801496 13 6 0 4.463369 7.507977 4.834623 14 6 0 2.973941 7.286568 5.178664 15 6 0 2.074390 8.054482 4.161651 16 6 0 1.282075 7.344789 3.260261 17 6 0 0.549357 8.050813 2.323637 18 6 0 0.525408 9.443973 2.303929 19 6 0 1.347047 10.131592 3.171366 20 6 0 2.119886 9.440133 4.055791 21 6 0 2.621982 7.813804 6.505053 22 6 0 2.249854 7.098283 7.625130 23 6 0 1.780203 5.496557 9.376803 24 6 0 1.658575 6.838349 9.749277 25 6 0 1.271825 7.320941 11.080665 26 6 0 1.069422 6.441030 12.146918 27 6 0 0.701840 6.917131 13.391365 28 6 0 0.532261 8.290731 13.584712 29 6 0 0.734577 9.179568 12.524841 30 6 0 1.101599 8.693339 11.284913 31 6 0 0.152073 8.786245 14.868941 32 1 0 4.999126 8.114553 0.469854 33 1 0 4.645933 5.110876 3.316839 34 1 0 1.267080 6.266251 3.226285 35 1 0 -0.180083 9.936461 1.642539 36 1 0 2.637969 8.887359 6.627331 37 1 0 1.614051 4.623522 9.985536 38 1 0 1.201943 5.376803 12.016280 39 1 0 0.547061 6.233943 14.213267 40 1 0 0.602737 10.240433 12.678916 41 1 0 1.259841 9.370014 10.458556 42 1 0 4.745252 8.537391 5.020327 43 1 0 5.057009 6.840055 5.455607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061379 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780624 4.443752 4.555198 0.964812 0.000000 6 N 6.844383 5.183649 5.417741 4.155314 4.673462 7 N 6.499661 5.211783 3.444940 4.008931 4.628675 8 N 5.327643 5.309042 3.604984 2.867283 3.621144 9 N 2.596559 7.624406 4.730260 4.191070 4.235417 10 N 9.324325 14.572525 11.555870 11.686223 11.591436 11 C 7.251180 5.110053 4.642768 4.574248 5.106138 12 C 5.598218 5.280070 4.839558 3.007006 3.667634 13 C 4.273581 5.769324 2.962029 2.344149 3.189729 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515063 3.609878 2.357350 2.456711 2.515620 16 C 5.021628 2.342412 3.625211 2.776889 2.478478 17 C 6.308382 1.345883 4.084861 4.159593 3.808994 18 C 7.042498 2.369018 3.624460 5.046846 4.811231 19 C 6.698347 3.614244 2.370423 4.869083 4.825962 20 C 5.531784 4.065521 1.370758 3.753574 3.869401 21 C 2.805792 5.808300 2.856881 2.389977 2.684933 22 C 1.767684 6.648093 4.167697 2.855954 2.967694 23 C 1.683940 8.378172 6.582271 4.419305 4.346304 24 C 2.555932 8.518781 6.050613 4.884166 4.850335 25 C 3.983919 9.739928 7.053200 6.339976 6.281832 26 C 4.668497 10.808012 8.402866 7.281489 7.189836 27 C 6.043542 11.980120 9.415934 8.618155 8.518564 28 C 6.746620 12.188982 9.271736 9.107838 9.025412 29 C 6.300377 11.259196 8.072056 8.381724 8.327963 30 C 4.995661 10.007296 6.871802 7.002018 6.964619 31 C 8.168894 13.495471 10.515168 10.530642 10.440653 32 H 8.279960 5.354382 5.189014 5.585651 6.052752 33 H 5.063363 5.665235 5.461222 2.689058 3.346023 34 H 4.731060 2.552091 4.517681 2.432074 1.978186 35 H 8.028246 2.585220 4.534032 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142719 7.646036 5.189884 5.071800 38 H 4.376775 10.838718 8.782628 7.122116 7.016993 39 H 6.727282 12.830929 10.437950 9.398328 9.282550 40 H 7.132943 11.617352 8.206403 9.012353 8.971444 41 H 4.948443 9.342696 5.934943 6.573760 6.569002 42 H 4.906926 6.217462 2.327463 3.293061 4.057093 43 H 3.944127 6.634431 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799754 14.336606 13 C 3.584748 2.424092 1.438577 4.690167 12.118503 14 C 4.257224 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621745 12.013108 16 C 4.128957 3.707500 3.435529 5.555873 12.865215 17 C 4.739474 4.269671 4.386698 6.596370 13.653347 18 C 5.442744 4.455819 4.869029 6.835584 13.626792 19 C 5.496148 3.992868 4.448829 6.124678 12.862973 20 C 4.920893 3.306764 3.458129 5.023968 12.074681 21 C 5.697208 4.539466 3.750746 2.372510 9.903793 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483333 7.956755 6.840789 2.298984 7.750849 24 C 8.862135 7.982520 7.015903 1.337236 6.839944 25 C 10.280801 9.280530 8.375347 2.432201 5.372172 26 C 11.296730 10.455776 9.466785 3.707312 4.818527 27 C 12.609017 11.668511 10.729073 4.845613 3.498969 28 C 12.992475 11.834469 11.018373 5.045460 2.586909 29 C 12.126356 10.815540 10.102167 4.204044 3.501724 30 C 10.758556 9.499752 8.753995 2.822808 4.819816 31 C 14.394059 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314733 33 H 2.145550 3.227011 2.126848 6.626832 14.082094 34 H 3.977155 4.111129 3.583501 5.762961 13.094672 35 H 6.245292 5.346588 5.871731 7.753991 14.288335 36 H 6.177095 4.664123 4.143041 2.547604 9.700063 37 H 9.221227 8.864561 7.693168 3.331043 7.686488 38 H 11.161202 10.527278 9.446365 4.062426 5.616076 39 H 13.418398 12.578629 11.588895 5.805576 3.479034 40 H 12.606884 11.148156 10.545010 4.840410 3.483190 41 H 10.143013 8.741479 8.103974 2.459255 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960935 43 H 4.001980 3.235300 2.078205 4.646491 11.916997 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068247 3.706988 3.553290 2.558529 1.394249 17 C 4.464840 4.654802 4.681795 3.822807 2.388312 18 C 4.829428 5.421918 5.065572 4.349001 2.789473 19 C 4.705824 5.310036 4.400141 3.843200 2.413313 20 C 4.257868 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522047 3.585307 2.558310 3.597331 23 C 8.810224 7.226370 5.645936 4.717364 5.816127 24 C 8.980095 7.635350 5.698166 4.777196 5.733537 25 C 10.333736 9.060108 7.016693 6.142638 7.003924 26 C 11.459228 10.042818 8.131846 7.273149 8.208391 27 C 12.714978 11.361643 9.365684 8.529208 9.400270 28 C 12.954631 11.784580 9.624468 8.810891 9.551338 29 C 11.976523 10.966120 8.708477 7.909774 8.544230 30 C 10.638510 9.595864 7.369723 6.539950 7.217708 31 C 14.323017 13.191636 10.995853 10.203600 10.903066 32 H 1.077182 3.124939 4.439164 5.192285 4.710314 33 H 3.142129 1.075976 2.843078 3.315959 3.998920 34 H 4.270102 3.491403 3.787465 2.786791 2.173575 35 H 5.594874 6.364033 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906645 2.184959 2.662871 37 H 9.652970 7.958313 6.555196 5.661019 6.775030 38 H 11.450485 9.888708 8.170373 7.317115 8.344239 39 H 13.592615 12.154194 10.243026 9.413916 10.328701 40 H 12.348778 11.493775 9.159899 8.402483 8.915602 41 H 9.914943 9.036224 6.734864 5.929262 6.484221 42 H 3.737849 3.331765 1.083346 2.174205 2.846757 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541752 4.672921 4.970163 4.255711 2.982605 22 C 4.477660 5.648436 6.065571 5.463702 4.270988 23 C 6.409070 7.601734 8.196471 7.757488 6.631768 24 C 6.519629 7.605298 7.969099 7.362840 6.276772 25 C 7.820448 8.817042 9.060657 8.394190 7.386410 26 C 8.935025 9.967885 10.305244 9.708648 8.692781 27 C 10.156714 11.126684 11.373095 10.733006 9.773911 28 C 10.394774 11.263643 11.339580 10.606150 9.728413 29 C 9.460371 10.265133 10.226471 9.421728 8.585557 30 C 8.139177 9.001237 9.030698 8.243692 7.338584 31 C 11.752283 12.573120 12.587753 11.835167 11.010181 32 H 4.711196 4.820893 5.014513 4.970341 4.786034 33 H 4.038453 5.139223 6.064688 6.009276 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262564 8.460768 9.133946 8.766016 7.656206 38 H 8.974812 10.075888 10.551271 10.042986 8.984579 39 H 11.033701 12.027648 12.334386 11.736917 10.766975 40 H 9.877112 10.584380 10.405801 9.537261 8.792071 41 H 7.477799 8.271758 8.187967 7.327396 6.460650 42 H 4.063708 5.011429 5.099783 4.184248 2.939016 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010457 4.719319 3.011774 2.500729 1.397178 27 C 7.205016 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203006 4.253064 2.785264 29 C 6.454878 5.534888 4.956617 3.746843 2.414286 30 C 5.092367 4.154119 3.784283 2.471717 1.397916 31 C 8.775005 7.728047 6.605789 5.681092 4.213312 32 H 6.493450 7.732352 9.825940 9.944630 11.274392 33 H 4.644019 5.315294 6.714486 7.299640 8.749057 34 H 3.870530 4.583444 6.219694 6.559725 7.924878 35 H 6.000108 7.053456 9.130954 8.871199 9.900870 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931295 38 H 6.191050 4.831543 2.704730 2.735678 2.158687 39 H 8.137433 6.859310 5.045370 4.639825 3.394118 40 H 6.934152 6.174696 5.898707 4.612131 3.394926 41 H 4.461771 3.764199 4.055199 2.659209 2.141463 42 H 2.690030 3.883689 6.084165 5.897227 7.090285 43 H 2.824691 3.557195 5.283770 5.475853 6.797069 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433707 13.669891 13.855808 12.831342 11.510482 33 H 9.619306 10.968797 11.509257 10.800013 9.427966 34 H 8.924535 10.201568 10.579957 9.758797 8.417816 35 H 11.140974 12.162609 12.076066 10.946871 9.806296 36 H 6.237845 7.306336 7.293499 6.203943 4.908273 37 H 2.876026 4.206238 5.250976 5.289527 4.302835 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288230 9.436561 9.547713 8.533208 7.248832 43 H 7.799597 9.052607 9.415952 8.609925 7.284280 31 32 33 34 35 31 C 0.000000 32 H 15.207853 0.000000 33 H 12.928812 4.153570 0.000000 34 H 11.964324 4.994226 3.572078 0.000000 35 H 13.280476 5.614156 7.027089 4.251232 0.000000 36 H 8.608951 6.639790 5.408614 4.507400 5.821528 37 H 6.581283 10.686170 7.341754 6.964656 10.052455 38 H 4.567735 12.459286 9.360131 8.835121 11.415559 39 H 2.664615 14.568424 11.695904 11.010597 13.124808 40 H 2.667203 13.149479 11.415266 10.275589 11.068281 41 H 4.584696 10.739301 8.978307 7.870142 8.950777 42 H 10.869886 4.577122 3.827890 4.524858 6.133985 43 H 10.791521 5.146400 2.780894 4.434263 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589912 2.204809 0.000000 39 H 8.304152 4.648185 2.447511 0.000000 40 H 6.526459 6.310843 4.945002 4.290606 0.000000 41 H 4.100058 4.783136 4.286676 4.943769 2.473746 42 H 2.673122 7.055217 8.455040 10.365366 8.872135 43 H 3.378779 6.106327 7.748875 9.869327 9.142173 41 42 43 41 H 0.000000 42 H 6.512732 0.000000 43 H 6.771165 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356219 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708420429 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356298508 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= -0.000031 0.000018 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3458 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1692 219. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 A.U. after 3 cycles NFock= 3 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 -0.000000570 -0.000000082 -0.000000148 2 9 -0.000001751 0.000001538 0.000000646 3 9 0.000000380 0.000000104 0.000000207 4 8 -0.000001218 0.000000051 -0.000000418 5 1 -0.000001185 0.000000349 -0.000000172 6 7 -0.000002100 -0.000000214 -0.000001030 7 7 -0.000001079 -0.000000375 -0.000000670 8 7 -0.000001193 -0.000000417 -0.000000853 9 7 0.000000647 -0.000000390 -0.000000036 10 7 0.000003297 -0.000000424 0.000000900 11 6 -0.000001679 -0.000000207 -0.000000839 12 6 -0.000001786 -0.000000303 -0.000000928 13 6 -0.000000658 -0.000000530 -0.000000689 14 6 -0.000000702 0.000000105 -0.000000135 15 6 -0.000000578 0.000000004 0.000000193 16 6 -0.000001123 0.000000906 0.000000268 17 6 -0.000001253 0.000001076 0.000000592 18 6 -0.000000999 0.000000700 0.000000498 19 6 -0.000000291 0.000002060 0.000000505 20 6 -0.000000079 -0.000000194 0.000000440 21 6 -0.000000129 -0.000000196 0.000000049 22 6 0.000000052 0.000000034 -0.000000103 23 6 0.000000060 -0.000000233 -0.000000349 24 6 0.000000659 -0.000000053 -0.000000123 25 6 0.000001157 -0.000000264 0.000000241 26 6 0.000001169 -0.000000360 0.000000216 27 6 0.000001695 -0.000000289 0.000000367 28 6 0.000002259 -0.000000341 0.000000638 29 6 0.000002271 -0.000000315 0.000000719 30 6 0.000001720 -0.000000181 0.000000475 31 6 0.000002871 -0.000000422 0.000000666 32 1 -0.000001769 -0.000000111 -0.000000801 33 1 -0.000001958 -0.000000376 -0.000001104 34 1 -0.000001586 0.000000850 0.000000092 35 1 -0.000000783 0.000001608 0.000001010 36 1 0.000000373 -0.000000254 0.000000014 37 1 -0.000000098 -0.000000170 -0.000000275 38 1 0.000000748 -0.000000340 -0.000000014 39 1 0.000001730 -0.000000423 0.000000269 40 1 0.000002704 -0.000000257 0.000000825 41 1 0.000001721 -0.000000187 0.000000538 42 1 -0.000000232 -0.000000684 -0.000000670 43 1 -0.000000716 -0.000000791 -0.000001013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003297 RMS 0.000000959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000786 RMS 0.000000098 Search for a local minimum. Step number 124 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= -4.55D-12 DEPred=-2.89D-12 R= 1.57D+00 Trust test= 1.57D+00 RLast= 6.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-7.72952560D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005614 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18218 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 -0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 -0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91887 0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 -0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 -0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 -0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60506 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 -0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 -0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 -0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 -0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 -0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07093 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04623 A41 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13701 A43 2.22789 0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 -0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 -0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 -0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 -0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 -0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 -0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08334 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13432 -0.00000 0.00000 0.00001 0.00001 3.13432 D5 -2.85223 0.00000 0.00000 0.00000 0.00000 -2.85222 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77521 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 0.00000 0.00000 0.00000 0.00000 3.02519 D19 -0.11895 -0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90183 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08242 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 0.00000 0.00000 0.00000 0.00000 3.13529 D77 -3.12907 -0.00000 0.00000 -0.00001 -0.00001 -3.12908 D78 0.00169 -0.00000 0.00000 -0.00001 -0.00001 0.00168 D79 -3.07766 -0.00000 0.00000 -0.00009 -0.00009 -3.07775 D80 0.06461 -0.00000 0.00000 -0.00009 -0.00009 0.06452 D81 0.07535 -0.00000 0.00000 -0.00009 -0.00009 0.07525 D82 -3.06557 -0.00000 0.00000 -0.00009 -0.00009 -3.06566 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00001 -0.00001 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00253 D86 -3.13356 -0.00000 0.00000 -0.00001 -0.00001 -3.13357 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00233 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14065 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 0.00000 0.00000 0.00001 0.00001 3.13533 D94 -0.00455 0.00000 0.00000 0.00001 0.00001 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000338 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-2.419306D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233996 5.336065 7.763118 2 9 0 -0.209407 7.358240 1.454113 3 9 0 3.029528 10.099843 4.840810 4 8 0 2.783150 5.893665 5.091167 5 1 0 1.838065 5.707562 5.036015 6 7 0 4.851976 6.240127 1.504167 7 7 0 4.808753 8.241252 2.550046 8 7 0 4.710841 7.232922 3.444440 9 7 0 1.916313 7.709221 8.767770 10 7 0 -0.156721 9.187812 15.911220 11 6 0 4.895020 7.593344 1.406761 12 6 0 4.725934 6.052039 2.801495 13 6 0 4.463372 7.507998 4.834619 14 6 0 2.973949 7.286572 5.178664 15 6 0 2.074384 8.054471 4.161654 16 6 0 1.282075 7.344766 3.260268 17 6 0 0.549344 8.050780 2.323647 18 6 0 0.525376 9.443939 2.303937 19 6 0 1.347010 10.131573 3.171369 20 6 0 2.119862 9.440123 4.055790 21 6 0 2.621987 7.813806 6.505054 22 6 0 2.249866 7.098284 7.625131 23 6 0 1.780226 5.496557 9.376805 24 6 0 1.658584 6.838349 9.749277 25 6 0 1.271829 7.320941 11.080664 26 6 0 1.069326 6.441023 12.146892 27 6 0 0.701740 6.917125 13.391337 28 6 0 0.532258 8.290734 13.584708 29 6 0 0.734673 9.179578 12.524862 30 6 0 1.101697 8.693347 11.284935 31 6 0 0.152066 8.786249 14.868936 32 1 0 4.999109 8.114572 0.469847 33 1 0 4.645964 5.110896 3.316839 34 1 0 1.267093 6.266228 3.226294 35 1 0 -0.180125 9.936417 1.642549 36 1 0 2.637961 8.887362 6.627329 37 1 0 1.614089 4.623521 9.985541 38 1 0 1.201764 5.376788 12.016235 39 1 0 0.546882 6.233931 14.213219 40 1 0 0.602908 10.240450 12.678956 41 1 0 1.260015 9.370028 10.458598 42 1 0 4.745243 8.537416 5.020320 43 1 0 5.057023 6.840084 5.455602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061370 0.000000 3 F 5.645027 5.429254 0.000000 4 O 2.784207 4.932397 4.220819 0.000000 5 H 2.780623 4.443748 4.555197 0.964812 0.000000 6 N 6.844386 5.183655 5.417741 4.155316 4.673460 7 N 6.499662 5.211786 3.444939 4.008931 4.628673 8 N 5.327645 5.309044 3.604983 2.867283 3.621142 9 N 2.596558 7.624398 4.730257 4.191069 4.235417 10 N 9.324326 14.572510 11.555863 11.686222 11.591437 11 C 7.251181 5.110058 4.642768 4.574249 5.106136 12 C 5.598221 5.280074 4.839558 3.007007 3.667633 13 C 4.273584 5.769325 2.962028 2.344149 3.189728 14 C 3.321356 4.900119 2.834031 1.408634 1.950346 15 C 4.515058 3.609878 2.357350 2.456710 2.515618 16 C 5.021622 2.342412 3.625211 2.776889 2.478475 17 C 6.308374 1.345884 4.084860 4.159592 3.808991 18 C 7.042490 2.369018 3.624460 5.046845 4.811228 19 C 6.698343 3.614246 2.370424 4.869085 4.825962 20 C 5.531780 4.065520 1.370759 3.753574 3.869400 21 C 2.805791 5.808298 2.856879 2.389977 2.684934 22 C 1.767684 6.648087 4.167694 2.855954 2.967694 23 C 1.683939 8.378159 6.582268 4.419304 4.346301 24 C 2.555932 8.518769 6.050610 4.884165 4.850334 25 C 3.983919 9.739915 7.053196 6.339975 6.281831 26 C 4.668498 10.807959 8.402868 7.281487 7.189820 27 C 6.043543 11.980071 9.415933 8.618153 8.518550 28 C 6.746621 12.188968 9.271731 9.107837 9.025413 29 C 6.300379 11.259220 8.072044 8.381725 8.327977 30 C 4.995662 10.007326 6.871791 7.002019 6.964636 31 C 8.168895 13.495456 10.515161 10.530641 10.440653 32 H 8.279961 5.354387 5.189014 5.585651 6.052750 33 H 5.063367 5.665239 5.461222 2.689060 3.346023 34 H 4.731055 2.552090 4.517681 2.432074 1.978183 35 H 8.028237 2.585220 4.534033 6.084227 5.785492 36 H 3.750321 6.099826 2.194330 3.367950 3.644618 37 H 2.414781 9.142706 7.646033 5.189881 5.071796 38 H 4.376776 10.838633 8.782636 7.122114 7.016963 39 H 6.727282 12.830855 10.437953 9.398325 9.282527 40 H 7.132945 11.617404 8.206387 9.012354 8.971468 41 H 4.948445 9.342764 5.934925 6.573762 6.569034 42 H 4.906928 6.217463 2.327463 3.293060 4.057093 43 H 3.944132 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878180 6.031094 0.000000 10 N 15.535092 14.285408 13.525360 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441559 12 C 1.316937 2.205162 1.344653 6.799755 14.336607 13 C 3.584748 2.424092 1.438577 4.690169 12.118504 14 C 4.257225 3.344781 2.455037 3.765489 11.340351 15 C 4.250776 3.179456 2.853111 4.621741 12.013101 16 C 4.128960 3.707501 3.435530 5.555867 12.865207 17 C 4.739479 4.269673 4.386699 6.596362 13.653334 18 C 5.442749 4.455822 4.869031 6.835576 13.626776 19 C 5.496154 3.992872 4.448833 6.124672 12.862959 20 C 4.920895 3.306765 3.458129 5.023963 12.074672 21 C 5.697209 4.539465 3.750746 2.372509 9.903791 22 C 6.706237 5.797480 4.853113 1.337956 8.877897 23 C 8.483336 7.956756 6.840791 2.298983 7.750852 24 C 8.862137 7.982521 7.015906 1.337235 6.839945 25 C 10.280803 9.280531 8.375349 2.432201 5.372172 26 C 11.296744 10.455793 9.466806 3.707314 4.818527 27 C 12.609029 11.668525 10.729090 4.845614 3.498969 28 C 12.992476 11.834468 11.018374 5.045459 2.586909 29 C 12.126347 10.815524 10.102151 4.204042 3.501724 30 C 10.758546 9.499734 8.753978 2.822804 4.819816 31 C 14.394059 13.180926 12.398159 6.441799 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314730 33 H 2.145550 3.227011 2.126848 6.626834 14.082097 34 H 3.977158 4.111130 3.583502 5.762957 13.094665 35 H 6.245298 5.346592 5.871733 7.753982 14.288315 36 H 6.177095 4.664122 4.143040 2.547603 9.700060 37 H 9.221227 8.864561 7.693168 3.331043 7.686495 38 H 11.161227 10.527310 9.446403 4.062431 5.616075 39 H 13.418416 12.578652 11.588923 5.805578 3.479034 40 H 12.606866 11.148128 10.544981 4.840406 3.483190 41 H 10.142992 8.741445 8.103939 2.459249 5.636616 42 H 4.201460 2.488775 2.046041 4.767823 11.960935 43 H 4.001979 3.235300 2.078205 4.646495 11.917000 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200697 1.544597 0.000000 15 C 3.969642 3.590332 2.541412 1.559870 0.000000 16 C 4.068249 3.706991 3.553291 2.558528 1.394249 17 C 4.464844 4.654805 4.681796 3.822806 2.388312 18 C 4.829432 5.421922 5.065574 4.349000 2.789473 19 C 4.705829 5.310041 4.400144 3.843202 2.413316 20 C 4.257869 4.454658 3.135558 2.574508 1.390434 21 C 5.586401 4.609422 2.504910 1.470089 2.418535 22 C 6.775696 5.522048 3.585308 2.558310 3.597327 23 C 8.810225 7.226373 5.645939 4.717363 5.816121 24 C 8.980096 7.635353 5.698170 4.777195 5.733531 25 C 10.333737 9.060111 7.016696 6.142638 7.003918 26 C 11.459241 10.042836 8.131871 7.273152 8.208373 27 C 12.714989 11.361658 9.365705 8.529210 9.400254 28 C 12.954630 11.784582 9.624469 8.810889 9.551331 29 C 11.976510 10.966109 8.708457 7.909770 8.544235 30 C 10.638498 9.595851 7.369701 6.539946 7.217716 31 C 14.323016 13.191638 10.995854 10.203598 10.903059 32 H 1.077182 3.124939 4.439164 5.192284 4.710314 33 H 3.142129 1.075976 2.843078 3.315960 3.998921 34 H 4.270104 3.491406 3.787466 2.786792 2.173575 35 H 5.594880 6.364037 6.135845 5.428994 3.869163 36 H 5.832934 5.199586 2.906644 2.184959 2.662870 37 H 9.652969 7.958314 6.555198 5.661017 6.775024 38 H 11.450511 9.888740 8.170420 7.317123 8.344214 39 H 13.592633 12.154218 10.243060 9.413920 10.328678 40 H 12.348756 11.493754 9.159864 8.402476 8.915615 41 H 9.914919 9.036198 6.734819 5.929254 6.484242 42 H 3.737849 3.331765 1.083345 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470615 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427693 1.393505 0.000000 19 C 2.788981 2.384241 1.378536 0.000000 20 C 2.392752 2.719765 2.368837 1.362940 0.000000 21 C 3.541750 4.672919 4.970160 4.255710 2.982604 22 C 4.477656 5.648430 6.065565 5.463698 4.270984 23 C 6.409061 7.601722 8.196459 7.757480 6.631762 24 C 6.519621 7.605287 7.969088 7.362831 6.276767 25 C 7.820439 8.817029 9.060643 8.394180 7.386403 26 C 8.934993 9.967841 10.305201 9.708619 8.692765 27 C 10.156684 11.126643 11.373053 10.732977 9.773895 28 C 10.394765 11.263631 11.339565 10.606137 9.728405 29 C 9.460385 10.265151 10.226486 9.421735 8.585558 30 C 8.139195 9.001260 9.030718 8.243702 7.338588 31 C 11.752275 12.573107 12.587737 11.835153 11.010172 32 H 4.711198 4.820898 5.014518 4.970346 4.786035 33 H 4.038456 5.139226 6.064691 6.009281 5.066502 34 H 1.079177 2.124750 3.390978 3.866561 3.389526 35 H 3.386990 2.133458 1.085219 2.169682 3.370457 36 H 3.943999 4.856323 4.844018 3.893363 2.680818 37 H 7.262554 8.460757 9.133935 8.766009 7.656200 38 H 8.974762 10.075820 10.551206 10.042945 8.984558 39 H 11.033658 12.027588 12.334327 11.736877 10.766954 40 H 9.877142 10.584420 10.405838 9.537282 8.792079 41 H 7.477842 8.271813 8.188019 7.327429 6.460665 42 H 4.063709 5.011431 5.099785 4.184251 2.939018 43 H 4.395956 5.620863 6.103186 5.460387 4.164924 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784860 2.419597 0.000000 24 C 3.522023 2.220175 1.397834 0.000000 25 C 4.796046 3.598172 2.547544 1.468014 0.000000 26 C 6.010460 4.719321 3.011773 2.500730 1.397178 27 C 7.205018 5.973160 4.392905 3.766478 2.413976 28 C 7.397022 6.315748 5.203008 4.253065 2.785265 29 C 6.454873 5.534886 4.956621 3.746843 2.414286 30 C 5.092361 4.154117 3.784287 2.471717 1.397916 31 C 8.775003 7.728046 6.605791 5.681092 4.213312 32 H 6.493450 7.732352 9.825941 9.944631 11.274391 33 H 4.644020 5.315296 6.714490 7.299643 8.749061 34 H 3.870530 4.583441 6.219686 6.559718 7.924871 35 H 6.000105 7.053450 9.130940 8.871185 9.900854 36 H 1.080614 2.084953 4.448920 3.860595 4.914488 37 H 4.827791 3.478533 1.077196 2.227839 2.931299 38 H 6.191059 4.831548 2.704728 2.735680 2.158688 39 H 8.137437 6.859312 5.045370 4.639825 3.394118 40 H 6.934144 6.174692 5.898711 4.612131 3.394926 41 H 4.461760 3.764195 4.055203 2.659209 2.141463 42 H 2.690030 3.883690 6.084169 5.897231 7.090288 43 H 2.824692 3.557197 5.283777 5.475859 6.797076 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422923 1.397959 0.000000 30 C 2.411842 2.784216 2.403189 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447206 3.708839 32 H 12.433718 13.669900 13.855806 12.831330 11.510470 33 H 9.619325 10.968814 11.509261 10.800003 9.427955 34 H 8.924503 10.201539 10.579951 9.758814 8.417836 35 H 11.140922 12.162559 12.076048 10.946890 9.806320 36 H 6.237850 7.306339 7.293496 6.203934 4.908263 37 H 2.876026 4.206240 5.250982 5.289535 4.302843 38 H 1.080374 2.124516 3.376304 3.864982 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864116 40 H 3.864748 3.400256 2.150993 1.080072 2.141404 41 H 3.386114 3.863854 3.386307 2.140492 1.079720 42 H 8.288261 9.436588 9.547714 8.533182 7.248803 43 H 7.799637 9.052641 9.415957 8.609900 7.284251 31 32 33 34 35 31 C 0.000000 32 H 15.207851 0.000000 33 H 12.928815 4.153570 0.000000 34 H 11.964318 4.994228 3.572081 0.000000 35 H 13.280458 5.614162 7.027093 4.251232 0.000000 36 H 8.608948 6.639789 5.408614 4.507400 5.821526 37 H 6.581289 10.686169 7.341756 6.964647 10.052442 38 H 4.567734 12.459308 9.360165 8.835069 11.415481 39 H 2.664615 14.568439 11.695930 11.010553 13.124737 40 H 2.667203 13.149459 11.415246 10.275622 11.068327 41 H 4.584695 10.739279 8.978283 7.870187 8.950839 42 H 10.869886 4.577122 3.827890 4.524860 6.133987 43 H 10.791525 5.146400 2.780893 4.434264 7.180138 36 37 38 39 40 36 H 0.000000 37 H 5.523245 0.000000 38 H 6.589924 2.204800 0.000000 39 H 8.304158 4.648185 2.447510 0.000000 40 H 6.526445 6.310853 4.945001 4.290606 0.000000 41 H 4.100039 4.783146 4.286676 4.943769 2.473745 42 H 2.673121 7.055219 8.455095 10.365407 8.872089 43 H 3.378779 6.106331 7.748946 9.869379 9.142126 41 42 43 41 H 0.000000 42 H 6.512674 0.000000 43 H 6.771104 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356214 0.0584773 0.0557157 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7710865519 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7358743616 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= 0.000082 -0.000046 0.000026 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 547. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2896 919. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 547. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3028 2931. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000507 -0.000000231 -0.000000559 2 9 -0.000001712 0.000001643 0.000000739 3 9 0.000000004 -0.000000195 -0.000000149 4 8 -0.000001088 -0.000000054 -0.000000411 5 1 -0.000001267 0.000000402 -0.000000152 6 7 -0.000002146 -0.000000236 -0.000000938 7 7 -0.000001121 -0.000000305 -0.000000773 8 7 -0.000001127 -0.000000431 -0.000000725 9 7 0.000000576 -0.000000001 0.000000160 10 7 0.000003281 -0.000000393 0.000000973 11 6 -0.000001637 -0.000000162 -0.000000812 12 6 -0.000001796 -0.000000382 -0.000001095 13 6 -0.000000641 -0.000000500 -0.000000780 14 6 -0.000000560 -0.000000183 -0.000000200 15 6 -0.000000810 0.000000961 -0.000000106 16 6 -0.000001271 0.000000722 0.000000228 17 6 -0.000001265 0.000001227 0.000000452 18 6 -0.000000523 0.000001602 0.000000959 19 6 -0.000000145 -0.000000253 0.000000738 20 6 -0.000000172 0.000000922 0.000000234 21 6 0.000000049 -0.000000089 -0.000000338 22 6 0.000000063 -0.000000181 -0.000000074 23 6 -0.000000029 -0.000000167 0.000000029 24 6 0.000000506 -0.000000335 0.000000240 25 6 0.000001197 -0.000000255 0.000000229 26 6 0.000001186 -0.000000309 0.000000169 27 6 0.000001774 -0.000000386 0.000000335 28 6 0.000002265 -0.000000291 0.000000600 29 6 0.000002235 -0.000000282 0.000000621 30 6 0.000001702 -0.000000236 0.000000501 31 6 0.000002835 -0.000000400 0.000000745 32 1 -0.000001765 -0.000000123 -0.000000780 33 1 -0.000001964 -0.000000390 -0.000001077 34 1 -0.000001580 0.000000775 0.000000074 35 1 -0.000000762 0.000001518 0.000001039 36 1 0.000000384 -0.000000026 0.000000048 37 1 -0.000000131 -0.000000298 -0.000000185 38 1 0.000000808 -0.000000394 -0.000000017 39 1 0.000001753 -0.000000442 0.000000331 40 1 0.000002661 -0.000000233 0.000000835 41 1 0.000001679 -0.000000152 0.000000481 42 1 -0.000000245 -0.000000616 -0.000000634 43 1 -0.000000693 -0.000000841 -0.000000956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003281 RMS 0.000000957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000716 RMS 0.000000094 Search for a local minimum. Step number 125 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= 1.09D-11 DEPred=-2.42D-11 R=-4.51D-01 Trust test=-4.51D-01 RLast= 1.84D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-8.97399256D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.41275 0.58725 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003297 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 -0.00000 0.00000 3.34044 R2 3.18218 0.00000 0.00000 -0.00000 0.00000 3.18218 R3 2.54335 -0.00000 -0.00000 0.00000 -0.00000 2.54335 R4 2.59036 -0.00000 -0.00000 0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 -0.00000 0.00000 1.82323 R6 2.66193 0.00000 -0.00000 0.00000 0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 -0.00000 0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 -0.00000 0.00000 2.55376 R10 2.48865 -0.00000 -0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 -0.00000 0.00000 2.54103 R12 2.71852 -0.00000 -0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 -0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 -0.00000 -0.00000 0.00000 -0.00000 2.03558 R17 2.03330 0.00000 0.00000 -0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 0.00000 0.00000 2.91887 R19 2.04723 0.00000 0.00000 -0.00000 0.00000 2.04723 R20 2.05638 0.00000 0.00000 -0.00000 0.00000 2.05638 R21 2.94773 0.00000 0.00000 -0.00000 0.00000 2.94773 R22 2.77807 0.00000 -0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 -0.00000 0.00000 2.63475 R24 2.62754 -0.00000 -0.00000 0.00000 -0.00000 2.62754 R25 2.61344 0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 -0.00000 -0.00000 0.00000 -0.00000 2.63334 R28 2.60506 -0.00000 -0.00000 0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 -0.00000 0.00000 -0.00000 2.05077 R30 2.57558 -0.00000 -0.00000 0.00000 -0.00000 2.57558 R31 2.60825 0.00000 0.00000 -0.00000 0.00000 2.60825 R32 2.04207 0.00000 0.00000 -0.00000 0.00000 2.04207 R33 2.64152 0.00000 -0.00000 0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 -0.00000 0.00000 2.03561 R35 2.77414 -0.00000 -0.00000 0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 -0.00000 0.00000 -0.00000 2.64028 R37 2.64168 0.00000 -0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 0.00000 0.00000 -0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 0.00000 0.00000 -0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 -0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 -0.00000 0.00000 2.64176 R43 2.69862 0.00000 0.00000 -0.00000 0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 0.00000 2.61066 R45 2.04104 0.00000 0.00000 -0.00000 0.00000 2.04104 R46 2.04038 0.00000 0.00000 -0.00000 0.00000 2.04038 A1 1.55301 0.00000 -0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 -0.00000 0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 -0.00000 0.00000 1.78862 A4 1.78464 -0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 -0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 -0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 -0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 -0.00000 0.00000 -0.00000 1.95790 A9 2.01096 0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 -0.00000 -0.00000 0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 -0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 -0.00000 -0.00000 0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 -0.00000 0.00000 1.87820 A17 1.91798 0.00000 0.00000 -0.00000 0.00000 1.91798 A18 1.92723 -0.00000 -0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 -0.00000 -0.00000 0.00000 -0.00000 1.88699 A20 1.92141 0.00000 -0.00000 0.00000 -0.00000 1.92141 A21 1.83230 -0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 -0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 -0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 -0.00000 0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 -0.00000 0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00000 -0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 -0.00000 0.00000 2.07039 A31 2.13763 0.00000 -0.00000 0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 -0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 0.00000 0.00000 -0.00000 0.00000 2.08932 A35 2.12830 -0.00000 -0.00000 0.00000 -0.00000 2.12830 A36 2.07093 -0.00000 -0.00000 0.00000 -0.00000 2.07093 A37 2.06405 0.00000 0.00000 -0.00000 0.00000 2.06405 A38 2.14671 0.00000 0.00000 -0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 -0.00000 0.00000 2.08660 A40 2.04623 0.00000 0.00000 -0.00000 0.00000 2.04624 A41 2.09875 0.00000 0.00000 -0.00000 0.00000 2.09875 A42 2.13701 -0.00000 -0.00000 0.00000 -0.00000 2.13701 A43 2.22789 -0.00000 0.00000 -0.00000 0.00000 2.22789 A44 2.04300 0.00000 0.00000 -0.00000 0.00000 2.04300 A45 2.01217 0.00000 -0.00000 0.00000 -0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 -0.00000 0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 -0.00000 0.00000 2.12181 A49 1.95011 -0.00000 -0.00000 0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 0.00000 -0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 -0.00000 0.00000 -0.00000 0.00000 1.99631 A53 2.09712 -0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 0.00000 -0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 -0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 -0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 -0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 -0.00000 0.00000 -0.00000 2.08910 A62 2.10069 0.00000 0.00000 -0.00000 0.00000 2.10069 A63 2.09339 -0.00000 -0.00000 0.00000 -0.00000 2.09339 A64 2.09728 -0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 0.00000 -0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 -0.00000 0.00000 -0.00000 2.09406 A67 2.08878 0.00000 -0.00000 0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 -0.00000 0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 -0.00000 0.00000 2.10152 A70 2.10484 0.00000 -0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 -0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 -0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 -0.00000 -0.00000 -0.00000 -0.00454 D2 3.08334 -0.00000 -0.00000 0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 -0.00000 0.00000 -0.00000 3.13432 D5 -2.85222 0.00000 -0.00000 0.00000 -0.00000 -2.85222 D6 -0.77521 -0.00000 -0.00000 0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 -0.00000 0.00000 -0.00000 1.29593 D8 0.00368 -0.00000 -0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 -0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 -0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 -0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 0.00000 0.00000 -0.00000 0.00000 -3.12719 D18 3.02519 -0.00000 -0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 -0.00000 -0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24491 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93061 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08241 0.00000 0.00000 -0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 -0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 -0.00000 0.00000 -3.13944 D30 1.21204 0.00000 -0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 -0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 -0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 -0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 -0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 -0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 -0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 -0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 -0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 -0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 0.00000 -3.11856 D41 1.95731 0.00000 -0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 0.00000 0.00000 -0.00000 0.00000 -1.09326 D43 -2.20404 0.00000 -0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09301 D46 -3.03093 0.00000 0.00000 -0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 -0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 -0.00000 0.00000 -0.90183 D51 -3.08242 0.00000 0.00000 -0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 -0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 -0.00000 -0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 -0.00000 -0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 -0.00000 0.00000 -0.00000 3.13728 D57 -3.00363 0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 -0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 -0.00000 -0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 -0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 -0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 -0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 -0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 -0.00000 -0.00000 0.00000 0.00000 -0.04288 D68 3.03877 -0.00000 -0.00000 0.00000 0.00000 3.03877 D69 3.03883 -0.00000 -0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 -0.00000 0.00000 -0.04870 D71 0.09218 0.00000 -0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 -0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 -0.00000 0.00000 -3.06679 D74 0.01664 0.00000 -0.00000 0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 -0.00000 0.00000 0.00453 D76 3.13529 -0.00000 -0.00000 0.00000 -0.00000 3.13528 D77 -3.12908 0.00000 0.00001 -0.00000 0.00001 -3.12907 D78 0.00168 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07775 0.00000 0.00005 0.00000 0.00005 -3.07770 D80 0.06452 0.00000 0.00005 0.00000 0.00005 0.06457 D81 0.07525 0.00000 0.00006 -0.00000 0.00006 0.07531 D82 -3.06566 0.00000 0.00005 0.00000 0.00005 -3.06561 D83 -3.13838 -0.00000 -0.00000 0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00253 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13357 0.00000 0.00001 0.00000 0.00001 -3.13356 D87 3.13859 -0.00000 -0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 -0.00000 0.00000 -0.00161 D89 -0.00233 -0.00000 -0.00000 -0.00000 -0.00000 -0.00234 D90 3.14065 0.00000 -0.00000 0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 -0.00000 0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 -0.00000 0.00000 -3.14076 D93 3.13533 -0.00000 -0.00000 0.00000 -0.00000 3.13533 D94 -0.00455 -0.00000 -0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 -0.00000 0.00000 3.14121 D97 3.13888 -0.00000 -0.00000 0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 -0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 -0.00000 0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 -0.00000 0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 -0.00000 0.00000 3.14067 D105 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 -0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.912138D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233979 5.336065 7.763115 2 9 0 -0.209401 7.358266 1.454104 3 9 0 3.029543 10.099842 4.840814 4 8 0 2.783135 5.893665 5.091165 5 1 0 1.838049 5.707569 5.036011 6 7 0 4.851969 6.240115 1.504169 7 7 0 4.808761 8.241240 2.550050 8 7 0 4.710840 7.232909 3.444443 9 7 0 1.916310 7.709221 8.767770 10 7 0 -0.156714 9.187809 15.911225 11 6 0 4.895024 7.593333 1.406765 12 6 0 4.725924 6.052027 2.801496 13 6 0 4.463370 7.507986 4.834621 14 6 0 2.973944 7.286570 5.178664 15 6 0 2.074387 8.054477 4.161652 16 6 0 1.282075 7.344779 3.260263 17 6 0 0.549352 8.050800 2.323640 18 6 0 0.525395 9.443959 2.303932 19 6 0 1.347031 10.131585 3.171367 20 6 0 2.119876 9.440129 4.055790 21 6 0 2.621984 7.813805 6.505053 22 6 0 2.249858 7.098283 7.625130 23 6 0 1.780212 5.496557 9.376804 24 6 0 1.658578 6.838350 9.749277 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069382 6.441027 12.146908 27 6 0 0.701799 6.917129 13.391354 28 6 0 0.532260 8.290732 13.584711 29 6 0 0.734617 9.179572 12.524850 30 6 0 1.101640 8.693342 11.284922 31 6 0 0.152071 8.786247 14.868939 32 1 0 4.999119 8.114561 0.469852 33 1 0 4.645946 5.110884 3.316840 34 1 0 1.267086 6.266242 3.226288 35 1 0 -0.180100 9.936443 1.642541 36 1 0 2.637965 8.887360 6.627330 37 1 0 1.614067 4.623522 9.985538 38 1 0 1.201869 5.376797 12.016261 39 1 0 0.546988 6.233938 14.213247 40 1 0 0.602808 10.240440 12.678933 41 1 0 1.259913 9.370020 10.458573 42 1 0 4.745248 8.537402 5.020324 43 1 0 5.057015 6.840067 5.455606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061375 0.000000 3 F 5.645028 5.429254 0.000000 4 O 2.784207 4.932397 4.220820 0.000000 5 H 2.780624 4.443750 4.555197 0.964812 0.000000 6 N 6.844384 5.183651 5.417742 4.155315 4.673460 7 N 6.499661 5.211784 3.444941 4.008931 4.628674 8 N 5.327644 5.309042 3.604984 2.867283 3.621143 9 N 2.596559 7.624404 4.730259 4.191069 4.235417 10 N 9.324325 14.572520 11.555866 11.686223 11.591437 11 C 7.251180 5.110055 4.642768 4.574249 5.106137 12 C 5.598219 5.280072 4.839558 3.007006 3.667633 13 C 4.273582 5.769324 2.962029 2.344149 3.189728 14 C 3.321356 4.900120 2.834031 1.408634 1.950346 15 C 4.515061 3.609878 2.357350 2.456711 2.515619 16 C 5.021626 2.342412 3.625211 2.776889 2.478476 17 C 6.308378 1.345884 4.084860 4.159593 3.808993 18 C 7.042495 2.369018 3.624460 5.046845 4.811229 19 C 6.698346 3.614246 2.370423 4.869085 4.825962 20 C 5.531782 4.065520 1.370758 3.753574 3.869401 21 C 2.805791 5.808300 2.856880 2.389977 2.684934 22 C 1.767684 6.648091 4.167695 2.855954 2.967694 23 C 1.683940 8.378167 6.582269 4.419304 4.346303 24 C 2.555932 8.518777 6.050611 4.884165 4.850335 25 C 3.983919 9.739923 7.053198 6.339975 6.281832 26 C 4.668497 10.807991 8.402866 7.281488 7.189830 27 C 6.043543 11.980101 9.415933 8.618154 8.518559 28 C 6.746620 12.188977 9.271733 9.107837 9.025413 29 C 6.300378 11.259207 8.072051 8.381724 8.327970 30 C 4.995661 10.007310 6.871797 7.002018 6.964627 31 C 8.168894 13.495466 10.515165 10.530641 10.440654 32 H 8.279960 5.354383 5.189015 5.585651 6.052750 33 H 5.063364 5.665236 5.461222 2.689059 3.346022 34 H 4.731058 2.552091 4.517681 2.432074 1.978184 35 H 8.028242 2.585220 4.534033 6.084227 5.785493 36 H 3.750322 6.099827 2.194331 3.367950 3.644617 37 H 2.414782 9.142714 7.646034 5.189882 5.071799 38 H 4.376775 10.838684 8.782630 7.122115 7.016981 39 H 6.727282 12.830899 10.437950 9.398326 9.282541 40 H 7.132944 11.617375 8.206396 9.012354 8.971455 41 H 4.948444 9.342725 5.934935 6.573761 6.569016 42 H 4.906927 6.217462 2.327463 3.293060 4.057093 43 H 3.944129 6.634431 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878180 6.031093 0.000000 10 N 15.535091 14.285409 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799754 14.336606 13 C 3.584748 2.424092 1.438577 4.690167 12.118503 14 C 4.257225 3.344781 2.455037 3.765489 11.340352 15 C 4.250775 3.179456 2.853111 4.621744 12.013106 16 C 4.128958 3.707500 3.435529 5.555871 12.865212 17 C 4.739475 4.269671 4.386698 6.596367 13.653343 18 C 5.442746 4.455820 4.869030 6.835581 13.626786 19 C 5.496151 3.992870 4.448831 6.124676 12.862968 20 C 4.920894 3.306765 3.458129 5.023966 12.074678 21 C 5.697208 4.539466 3.750746 2.372509 9.903792 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483334 7.956755 6.840789 2.298984 7.750850 24 C 8.862136 7.982520 7.015904 1.337235 6.839944 25 C 10.280802 9.280530 8.375347 2.432201 5.372172 26 C 11.296735 10.455783 9.466793 3.707313 4.818527 27 C 12.609022 11.668516 10.729080 4.845613 3.498969 28 C 12.992475 11.834469 11.018373 5.045460 2.586909 29 C 12.126352 10.815533 10.102160 4.204043 3.501724 30 C 10.758552 9.499744 8.753988 2.822806 4.819816 31 C 14.394059 13.180927 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314732 33 H 2.145550 3.227011 2.126848 6.626833 14.082095 34 H 3.977156 4.111129 3.583501 5.762960 13.094670 35 H 6.245294 5.346589 5.871731 7.753988 14.288328 36 H 6.177095 4.664122 4.143040 2.547603 9.700062 37 H 9.221226 8.864561 7.693168 3.331043 7.686491 38 H 11.161211 10.527291 9.446380 4.062428 5.616075 39 H 13.418405 12.578638 11.588906 5.805577 3.479034 40 H 12.606876 11.148144 10.544998 4.840408 3.483190 41 H 10.143004 8.741465 8.103959 2.459253 5.636616 42 H 4.201460 2.488775 2.046042 4.767822 11.960935 43 H 4.001979 3.235300 2.078205 4.646492 11.916997 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541412 1.559871 0.000000 16 C 4.068247 3.706989 3.553290 2.558528 1.394249 17 C 4.464841 4.654803 4.681795 3.822807 2.388312 18 C 4.829429 5.421920 5.065573 4.349001 2.789473 19 C 4.705826 5.310039 4.400142 3.843201 2.413315 20 C 4.257868 4.454657 3.135557 2.574509 1.390434 21 C 5.586401 4.609421 2.504909 1.470089 2.418536 22 C 6.775696 5.522047 3.585307 2.558310 3.597329 23 C 8.810224 7.226371 5.645937 4.717363 5.816124 24 C 8.980095 7.635350 5.698167 4.777195 5.733535 25 C 10.333736 9.060109 7.016694 6.142638 7.003922 26 C 11.459233 10.042825 8.131856 7.273150 8.208384 27 C 12.714982 11.361649 9.365692 8.529209 9.400263 28 C 12.954630 11.784580 9.624468 8.810890 9.551335 29 C 11.976518 10.966115 8.708468 7.909772 8.544232 30 C 10.638505 9.595859 7.369714 6.539948 7.217712 31 C 14.323016 13.191636 10.995853 10.203599 10.903063 32 H 1.077182 3.124939 4.439164 5.192285 4.710314 33 H 3.142129 1.075976 2.843078 3.315959 3.998920 34 H 4.270103 3.491403 3.787466 2.786792 2.173575 35 H 5.594876 6.364034 6.135844 5.428994 3.869163 36 H 5.832935 5.199585 2.906644 2.184959 2.662871 37 H 9.652969 7.958313 6.555196 5.661018 6.775027 38 H 11.450495 9.888720 8.170392 7.317118 8.344228 39 H 13.592622 12.154203 10.243040 9.413918 10.328692 40 H 12.348769 11.493766 9.159884 8.402480 8.915607 41 H 9.914933 9.036213 6.734845 5.929259 6.484230 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427693 1.393505 0.000000 19 C 2.788980 2.384240 1.378535 0.000000 20 C 2.392752 2.719765 2.368838 1.362940 0.000000 21 C 3.541751 4.672920 4.970162 4.255711 2.982605 22 C 4.477658 5.648434 6.065569 5.463700 4.270986 23 C 6.409066 7.601729 8.196467 7.757485 6.631765 24 C 6.519626 7.605294 7.969095 7.362836 6.276770 25 C 7.820445 8.817037 9.060652 8.394187 7.386407 26 C 8.935013 9.967867 10.305227 9.708637 8.692774 27 C 10.156702 11.126667 11.373079 10.732995 9.773905 28 C 10.394771 11.263639 11.339575 10.606145 9.728410 29 C 9.460377 10.265141 10.226478 9.421731 8.585558 30 C 8.139185 9.001247 9.030707 8.243697 7.338586 31 C 11.752280 12.573116 12.587747 11.835162 11.010177 32 H 4.711197 4.820895 5.014515 4.970344 4.786035 33 H 4.038454 5.139224 6.064689 6.009279 5.066501 34 H 1.079177 2.124750 3.390978 3.866560 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262560 8.460764 9.133942 8.766013 7.656203 38 H 8.974792 10.075861 10.551245 10.042969 8.984570 39 H 11.033684 12.027624 12.334363 11.736901 10.766966 40 H 9.877125 10.584398 10.405817 9.537271 8.792075 41 H 7.477818 8.271782 8.187989 7.327411 6.460656 42 H 4.063708 5.011430 5.099784 4.184249 2.939017 43 H 4.395956 5.620863 6.103186 5.460386 4.164924 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784860 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796046 3.598172 2.547543 1.468014 0.000000 26 C 6.010458 4.719320 3.011773 2.500730 1.397178 27 C 7.205017 5.973160 4.392904 3.766477 2.413976 28 C 7.397023 6.315748 5.203007 4.253064 2.785264 29 C 6.454876 5.534887 4.956618 3.746843 2.414286 30 C 5.092365 4.154118 3.784285 2.471717 1.397916 31 C 8.775004 7.728046 6.605789 5.681092 4.213312 32 H 6.493450 7.732352 9.825940 9.944630 11.274391 33 H 4.644019 5.315295 6.714487 7.299641 8.749058 34 H 3.870530 4.583443 6.219691 6.559723 7.924876 35 H 6.000107 7.053454 9.130948 8.871194 9.900864 36 H 1.080614 2.084953 4.448920 3.860595 4.914488 37 H 4.827792 3.478534 1.077196 2.227838 2.931297 38 H 6.191054 4.831545 2.704729 2.735678 2.158688 39 H 8.137434 6.859311 5.045370 4.639825 3.394118 40 H 6.934149 6.174694 5.898709 4.612131 3.394926 41 H 4.461767 3.764197 4.055201 2.659209 2.141463 42 H 2.690030 3.883689 6.084166 5.897228 7.090286 43 H 2.824691 3.557195 5.283772 5.475855 6.797071 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422923 1.397959 0.000000 30 C 2.411842 2.784216 2.403189 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447206 3.708839 32 H 12.433712 13.669895 13.855807 12.831337 11.510477 33 H 9.619313 10.968803 11.509258 10.800008 9.427961 34 H 8.924522 10.201557 10.579955 9.758805 8.417825 35 H 11.140953 12.162590 12.076060 10.946881 9.806307 36 H 6.237847 7.306337 7.293498 6.203940 4.908269 37 H 2.876026 4.206238 5.250979 5.289530 4.302838 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150993 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288242 9.436572 9.547713 8.533197 7.248819 43 H 7.799613 9.052620 9.415954 8.609914 7.284267 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928813 4.153570 0.000000 34 H 11.964322 4.994227 3.572079 0.000000 35 H 13.280470 5.614158 7.027091 4.251232 0.000000 36 H 8.608950 6.639790 5.408614 4.507401 5.821527 37 H 6.581285 10.686170 7.341754 6.964652 10.052450 38 H 4.567735 12.459295 9.360145 8.835100 11.415528 39 H 2.664615 14.568430 11.695914 11.010579 13.124780 40 H 2.667203 13.149471 11.415257 10.275603 11.068302 41 H 4.584696 10.739292 8.978297 7.870162 8.950804 42 H 10.869885 4.577122 3.827890 4.524859 6.133986 43 H 10.791522 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589917 2.204805 0.000000 39 H 8.304154 4.648185 2.447511 0.000000 40 H 6.526453 6.310847 4.945001 4.290606 0.000000 41 H 4.100050 4.783140 4.286676 4.943769 2.473745 42 H 2.673121 7.055217 8.455063 10.365383 8.872116 43 H 3.378779 6.106329 7.748904 9.869347 9.142153 41 42 43 41 H 0.000000 42 H 6.512708 0.000000 43 H 6.771139 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356217 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709591551 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357469633 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2800 1211. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2422 1985. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000500 -0.000000201 -0.000000447 2 9 -0.000001699 0.000001633 0.000000747 3 9 0.000000240 -0.000000048 0.000000047 4 8 -0.000001099 0.000000024 -0.000000416 5 1 -0.000001279 0.000000367 -0.000000153 6 7 -0.000002117 -0.000000195 -0.000000978 7 7 -0.000001100 -0.000000326 -0.000000744 8 7 -0.000001167 -0.000000412 -0.000000798 9 7 0.000000592 0.000000005 0.000000108 10 7 0.000003291 -0.000000412 0.000000928 11 6 -0.000001664 -0.000000207 -0.000000815 12 6 -0.000001786 -0.000000358 -0.000001034 13 6 -0.000000687 -0.000000530 -0.000000739 14 6 -0.000000555 -0.000000050 -0.000000419 15 6 -0.000000772 0.000000531 -0.000000009 16 6 -0.000001211 0.000000810 0.000000238 17 6 -0.000001188 0.000001315 0.000000543 18 6 -0.000000569 0.000001498 0.000000939 19 6 -0.000000311 0.000000005 0.000000533 20 6 -0.000000331 0.000000705 0.000000164 21 6 0.000000022 -0.000000072 -0.000000281 22 6 0.000000000 -0.000000216 -0.000000000 23 6 -0.000000014 -0.000000220 -0.000000059 24 6 0.000000572 -0.000000337 0.000000171 25 6 0.000001166 -0.000000242 0.000000237 26 6 0.000001178 -0.000000343 0.000000181 27 6 0.000001729 -0.000000407 0.000000341 28 6 0.000002268 -0.000000329 0.000000602 29 6 0.000002271 -0.000000243 0.000000634 30 6 0.000001723 -0.000000219 0.000000462 31 6 0.000002823 -0.000000366 0.000000815 32 1 -0.000001768 -0.000000123 -0.000000776 33 1 -0.000001961 -0.000000388 -0.000001084 34 1 -0.000001579 0.000000815 0.000000091 35 1 -0.000000734 0.000001495 0.000001080 36 1 0.000000368 -0.000000027 0.000000056 37 1 -0.000000122 -0.000000267 -0.000000215 38 1 0.000000771 -0.000000375 -0.000000015 39 1 0.000001733 -0.000000439 0.000000317 40 1 0.000002683 -0.000000224 0.000000840 41 1 0.000001708 -0.000000154 0.000000503 42 1 -0.000000239 -0.000000629 -0.000000640 43 1 -0.000000686 -0.000000841 -0.000000948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003291 RMS 0.000000951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000510 RMS 0.000000063 Search for a local minimum. Step number 126 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= -9.55D-12 DEPred=-2.91D-11 R= 3.28D-01 Trust test= 3.28D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-2.61988901D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001131 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18218 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 -0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91887 -0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 -0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 -0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 -0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 -0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 -0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 -0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13701 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 -0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 -0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 -0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 -0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 -0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13432 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85222 -0.00000 0.00000 -0.00000 -0.00000 -2.85222 D6 -0.77522 0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24491 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93061 0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09301 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90183 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 -0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 -0.00000 0.00000 0.00000 0.00000 3.13529 D77 -3.12907 0.00000 0.00000 -0.00000 -0.00000 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07770 -0.00000 0.00000 -0.00002 -0.00002 -3.07772 D80 0.06457 -0.00000 0.00000 -0.00002 -0.00002 0.06456 D81 0.07531 -0.00000 0.00000 -0.00002 -0.00002 0.07529 D82 -3.06561 -0.00000 0.00000 -0.00002 -0.00002 -3.06562 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00000 -0.00000 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13533 -0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.480286D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233985 5.336064 7.763116 2 9 0 -0.209406 7.358258 1.454112 3 9 0 3.029542 10.099842 4.840810 4 8 0 2.783143 5.893664 5.091165 5 1 0 1.838057 5.707566 5.036015 6 7 0 4.851970 6.240121 1.504165 7 7 0 4.808758 8.241245 2.550047 8 7 0 4.710841 7.232914 3.444440 9 7 0 1.916312 7.709220 8.767770 10 7 0 -0.156719 9.187812 15.911221 11 6 0 4.895021 7.593338 1.406762 12 6 0 4.725927 6.052032 2.801493 13 6 0 4.463373 7.507989 4.834619 14 6 0 2.973948 7.286570 5.178664 15 6 0 2.074388 8.054475 4.161653 16 6 0 1.282075 7.344775 3.260267 17 6 0 0.549348 8.050793 2.323646 18 6 0 0.525387 9.443953 2.303936 19 6 0 1.347025 10.131579 3.171369 20 6 0 2.119873 9.440127 4.055791 21 6 0 2.621988 7.813804 6.505054 22 6 0 2.249862 7.098282 7.625131 23 6 0 1.780216 5.496556 9.376805 24 6 0 1.658580 6.838348 9.749278 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069363 6.441026 12.146903 27 6 0 0.701778 6.917128 13.391348 28 6 0 0.532257 8.290733 13.584709 29 6 0 0.734634 9.179575 12.524853 30 6 0 1.101658 8.693344 11.284926 31 6 0 0.152067 8.786249 14.868937 32 1 0 4.999113 8.114567 0.469849 33 1 0 4.645953 5.110889 3.316836 34 1 0 1.267087 6.266237 3.226293 35 1 0 -0.180111 9.936435 1.642549 36 1 0 2.637968 8.887360 6.627330 37 1 0 1.614073 4.623520 9.985539 38 1 0 1.201834 5.376794 12.016254 39 1 0 0.546951 6.233937 14.213238 40 1 0 0.602840 10.240444 12.678939 41 1 0 1.259947 9.370022 10.458580 42 1 0 4.745249 8.537405 5.020322 43 1 0 5.057020 6.840071 5.455602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061372 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780622 4.443750 4.555198 0.964812 0.000000 6 N 6.844387 5.183654 5.417739 4.155315 4.673462 7 N 6.499663 5.211786 3.444937 4.008931 4.628674 8 N 5.327646 5.309045 3.604982 2.867283 3.621144 9 N 2.596559 7.624399 4.730261 4.191070 4.235415 10 N 9.324326 14.572511 11.555867 11.686224 11.591435 11 C 7.251182 5.110057 4.642765 4.574249 5.106138 12 C 5.598222 5.280074 4.839556 3.007007 3.667634 13 C 4.273584 5.769325 2.962028 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408634 1.950346 15 C 4.515060 3.609878 2.357350 2.456711 2.515620 16 C 5.021624 2.342412 3.625211 2.776889 2.478477 17 C 6.308376 1.345883 4.084860 4.159593 3.808993 18 C 7.042493 2.369018 3.624460 5.046845 4.811230 19 C 6.698344 3.614244 2.370423 4.869083 4.825961 20 C 5.531782 4.065520 1.370758 3.753574 3.869401 21 C 2.805792 5.808298 2.856882 2.389977 2.684933 22 C 1.767684 6.648088 4.167697 2.855955 2.967693 23 C 1.683940 8.378162 6.582272 4.419306 4.346301 24 C 2.555932 8.518771 6.050614 4.884167 4.850333 25 C 3.983919 9.739916 7.053200 6.339976 6.281830 26 C 4.668498 10.807976 8.402870 7.281489 7.189825 27 C 6.043544 11.980086 9.415936 8.618155 8.518554 28 C 6.746621 12.188969 9.271735 9.107838 9.025411 29 C 6.300378 11.259206 8.072051 8.381725 8.327970 30 C 4.995662 10.007310 6.871797 7.002019 6.964628 31 C 8.168895 13.495457 10.515166 10.530643 10.440652 32 H 8.279961 5.354386 5.189011 5.585651 6.052751 33 H 5.063368 5.665238 5.461221 2.689060 3.346024 34 H 4.731055 2.552091 4.517681 2.432074 1.978184 35 H 8.028239 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194333 3.367951 3.644616 37 H 2.414782 9.142709 7.646037 5.189883 5.071796 38 H 4.376776 10.838664 8.782636 7.122117 7.016974 39 H 6.727283 12.830880 10.437954 9.398328 9.282535 40 H 7.132944 11.617378 8.206394 9.012354 8.971456 41 H 4.948444 9.342732 5.934934 6.573761 6.569019 42 H 4.906929 6.217464 2.327463 3.293060 4.057093 43 H 3.944133 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970966 6.878181 6.031095 0.000000 10 N 15.535093 14.285410 13.525361 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799756 14.336608 13 C 3.584748 2.424092 1.438577 4.690170 12.118505 14 C 4.257225 3.344781 2.455037 3.765490 11.340352 15 C 4.250775 3.179456 2.853112 4.621742 12.013103 16 C 4.128960 3.707501 3.435531 5.555868 12.865207 17 C 4.739477 4.269673 4.386700 6.596363 13.653335 18 C 5.442746 4.455821 4.869031 6.835577 13.626778 19 C 5.496149 3.992869 4.448830 6.124673 12.862961 20 C 4.920892 3.306763 3.458128 5.023965 12.074675 21 C 5.697209 4.539465 3.750746 2.372510 9.903792 22 C 6.706238 5.797481 4.853114 1.337956 8.877898 23 C 8.483337 7.956758 6.840793 2.298984 7.750851 24 C 8.862138 7.982522 7.015907 1.337236 6.839945 25 C 10.280804 9.280532 8.375350 2.432201 5.372172 26 C 11.296740 10.455788 9.466800 3.707314 4.818527 27 C 12.609026 11.668520 10.729086 4.845614 3.498969 28 C 12.992477 11.834469 11.018375 5.045460 2.586909 29 C 12.126351 10.815530 10.102158 4.204042 3.501724 30 C 10.758551 9.499741 8.753986 2.822805 4.819816 31 C 14.394060 13.180927 12.398161 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314731 33 H 2.145550 3.227011 2.126848 6.626835 14.082099 34 H 3.977159 4.111131 3.583503 5.762957 13.094665 35 H 6.245296 5.346591 5.871733 7.753983 14.288317 36 H 6.177095 4.664122 4.143040 2.547604 9.700061 37 H 9.221230 8.864563 7.693171 3.331043 7.686493 38 H 11.161220 10.527300 9.446390 4.062429 5.616075 39 H 13.418411 12.578645 11.588915 5.805578 3.479034 40 H 12.606873 11.148138 10.544993 4.840407 3.483190 41 H 10.143000 8.741458 8.103953 2.459251 5.636616 42 H 4.201460 2.488776 2.046042 4.767824 11.960937 43 H 4.001979 3.235301 2.078205 4.646496 11.917002 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590332 2.541413 1.559871 0.000000 16 C 4.068249 3.706991 3.553291 2.558529 1.394249 17 C 4.464843 4.654805 4.681796 3.822807 2.388312 18 C 4.829430 5.421921 5.065574 4.349001 2.789473 19 C 4.705824 5.310037 4.400142 3.843200 2.413313 20 C 4.257867 4.454657 3.135557 2.574509 1.390433 21 C 5.586400 4.609422 2.504910 1.470089 2.418535 22 C 6.775696 5.522049 3.585309 2.558310 3.597328 23 C 8.810227 7.226375 5.645940 4.717365 5.816123 24 C 8.980096 7.635354 5.698170 4.777196 5.733533 25 C 10.333738 9.060112 7.016697 6.142639 7.003920 26 C 11.459237 10.042832 8.131864 7.273152 8.208380 27 C 12.714986 11.361655 9.365699 8.529210 9.400259 28 C 12.954631 11.784583 9.624470 8.810890 9.551333 29 C 11.976515 10.966115 8.708466 7.909771 8.544231 30 C 10.638503 9.595858 7.369711 6.539948 7.217712 31 C 14.323017 13.191639 10.995855 10.203599 10.903060 32 H 1.077182 3.124939 4.439164 5.192284 4.710313 33 H 3.142129 1.075976 2.843078 3.315960 3.998921 34 H 4.270105 3.491406 3.787467 2.786792 2.173575 35 H 5.594878 6.364036 6.135845 5.428995 3.869163 36 H 5.832934 5.199586 2.906644 2.184959 2.662871 37 H 9.652972 7.958317 6.555200 5.661019 6.775026 38 H 11.450503 9.888731 8.170404 7.317121 8.344224 39 H 13.592628 12.154212 10.243049 9.413920 10.328687 40 H 12.348764 11.493763 9.159878 8.402479 8.915608 41 H 9.914928 9.036209 6.734838 5.929257 6.484232 42 H 3.737849 3.331765 1.083346 2.174205 2.846759 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384238 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541750 4.672919 4.970161 4.255709 2.982604 22 C 4.477656 5.648431 6.065566 5.463698 4.270986 23 C 6.409063 7.601725 8.196463 7.757482 6.631765 24 C 6.519623 7.605290 7.969091 7.362833 6.276769 25 C 7.820440 8.817032 9.060646 8.394182 7.386405 26 C 8.935004 9.967856 10.305215 9.708629 8.692771 27 C 10.156694 11.126656 11.373067 10.732987 9.773901 28 C 10.394766 11.263632 11.339568 10.606140 9.728407 29 C 9.460376 10.265140 10.226476 9.421730 8.585556 30 C 8.139185 9.001248 9.030707 8.243696 7.338585 31 C 11.752275 12.573109 12.587739 11.835156 11.010174 32 H 4.711198 4.820896 5.014515 4.970342 4.786033 33 H 4.038456 5.139226 6.064690 6.009278 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893364 2.680818 37 H 7.262557 8.460760 9.133938 8.766010 7.656203 38 H 8.974780 10.075845 10.551230 10.042960 8.984566 39 H 11.033673 12.027610 12.334348 11.736891 10.766962 40 H 9.877126 10.584400 10.405819 9.537271 8.792074 41 H 7.477822 8.271788 8.187995 7.327414 6.460658 42 H 4.063710 5.011431 5.099785 4.184249 2.939017 43 H 4.395956 5.620864 6.103187 5.460385 4.164924 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522025 2.220176 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010460 4.719321 3.011774 2.500730 1.397178 27 C 7.205018 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203008 4.253065 2.785265 29 C 6.454875 5.534886 4.956619 3.746843 2.414286 30 C 5.092364 4.154117 3.784286 2.471717 1.397916 31 C 8.775004 7.728046 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825942 9.944631 11.274392 33 H 4.644020 5.315297 6.714492 7.299645 8.749062 34 H 3.870529 4.583440 6.219687 6.559719 7.924871 35 H 6.000105 7.053451 9.130943 8.871188 9.900857 36 H 1.080615 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478534 1.077196 2.227838 2.931298 38 H 6.191057 4.831547 2.704729 2.735679 2.158688 39 H 8.137436 6.859312 5.045370 4.639825 3.394118 40 H 6.934147 6.174693 5.898710 4.612131 3.394926 41 H 4.461764 3.764196 4.055201 2.659209 2.141463 42 H 2.690030 3.883691 6.084170 5.897231 7.090289 43 H 2.824692 3.557198 5.283777 5.475860 6.797076 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422923 1.397959 0.000000 30 C 2.411842 2.784216 2.403189 1.381502 0.000000 31 C 3.708230 2.445212 1.428048 2.447207 3.708840 32 H 12.433715 13.669897 13.855807 12.831334 11.510475 33 H 9.619321 10.968810 11.509262 10.800009 9.427961 34 H 8.924513 10.201548 10.579950 9.758804 8.417825 35 H 11.140939 12.162575 12.076050 10.946877 9.806306 36 H 6.237848 7.306338 7.293497 6.203938 4.908267 37 H 2.876027 4.206240 5.250981 5.289533 4.302840 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288250 9.436579 9.547715 8.533193 7.248815 43 H 7.799625 9.052631 9.415958 8.609913 7.284265 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928817 4.153570 0.000000 34 H 11.964318 4.994229 3.572081 0.000000 35 H 13.280459 5.614159 7.027092 4.251232 0.000000 36 H 8.608949 6.639789 5.408614 4.507400 5.821526 37 H 6.581287 10.686172 7.341759 6.964649 10.052444 38 H 4.567735 12.459301 9.360156 8.835088 11.415509 39 H 2.664615 14.568434 11.695923 11.010568 13.124761 40 H 2.667203 13.149466 11.415256 10.275605 11.068303 41 H 4.584696 10.739287 8.978294 7.870166 8.950810 42 H 10.869887 4.577122 3.827890 4.524860 6.133987 43 H 10.791526 5.146400 2.780893 4.434264 7.180138 36 37 38 39 40 36 H 0.000000 37 H 5.523247 0.000000 38 H 6.589920 2.204804 0.000000 39 H 8.304156 4.648186 2.447510 0.000000 40 H 6.526450 6.310850 4.945001 4.290606 0.000000 41 H 4.100046 4.783142 4.286676 4.943769 2.473745 42 H 2.673121 7.055220 8.455076 10.365393 8.872108 43 H 3.378779 6.106333 7.748921 9.869362 9.142146 41 42 43 41 H 0.000000 42 H 6.512697 0.000000 43 H 6.771130 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356215 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709202533 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357080635 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= 0.000016 -0.000009 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1118. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2051 648. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1488. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3175 1133. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 A.U. after 3 cycles NFock= 3 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 -0.000000573 -0.000000105 -0.000000231 2 9 -0.000001772 0.000001536 0.000000636 3 9 0.000000295 0.000000012 0.000000141 4 8 -0.000001173 0.000000046 -0.000000423 5 1 -0.000001197 0.000000382 -0.000000170 6 7 -0.000002113 -0.000000214 -0.000000999 7 7 -0.000001086 -0.000000319 -0.000000704 8 7 -0.000001190 -0.000000427 -0.000000826 9 7 0.000000600 -0.000000308 0.000000157 10 7 0.000003302 -0.000000428 0.000000896 11 6 -0.000001663 -0.000000222 -0.000000822 12 6 -0.000001790 -0.000000341 -0.000000991 13 6 -0.000000647 -0.000000513 -0.000000678 14 6 -0.000000697 -0.000000106 -0.000000216 15 6 -0.000000572 0.000000383 0.000000175 16 6 -0.000001175 0.000000758 0.000000232 17 6 -0.000001275 0.000001123 0.000000540 18 6 -0.000000844 0.000001044 0.000000631 19 6 -0.000000164 0.000001304 0.000000664 20 6 -0.000000182 0.000000200 0.000000292 21 6 -0.000000078 -0.000000140 0.000000037 22 6 0.000000088 -0.000000069 -0.000000174 23 6 0.000000033 -0.000000153 -0.000000246 24 6 0.000000604 -0.000000124 -0.000000054 25 6 0.000001181 -0.000000278 0.000000230 26 6 0.000001215 -0.000000303 0.000000094 27 6 0.000001763 -0.000000458 0.000000336 28 6 0.000002292 -0.000000377 0.000000522 29 6 0.000002261 -0.000000211 0.000000559 30 6 0.000001714 -0.000000287 0.000000446 31 6 0.000002782 -0.000000312 0.000000945 32 1 -0.000001766 -0.000000113 -0.000000792 33 1 -0.000001968 -0.000000378 -0.000001091 34 1 -0.000001587 0.000000820 0.000000095 35 1 -0.000000808 0.000001577 0.000000978 36 1 0.000000375 -0.000000185 0.000000022 37 1 -0.000000098 -0.000000175 -0.000000273 38 1 0.000000787 -0.000000332 0.000000005 39 1 0.000001753 -0.000000426 0.000000331 40 1 0.000002657 -0.000000232 0.000000847 41 1 0.000001673 -0.000000180 0.000000538 42 1 -0.000000243 -0.000000661 -0.000000662 43 1 -0.000000716 -0.000000808 -0.000000998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003302 RMS 0.000000949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000348 RMS 0.000000055 Search for a local minimum. Step number 127 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 DE= -1.82D-12 DEPred=-2.48D-12 R= 7.33D-01 Trust test= 7.33D-01 RLast= 3.54D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-4.02877788D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006739 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18218 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 -0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 -0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 -0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91886 -0.00000 0.00000 0.00000 0.00000 2.91887 R19 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 -0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 -0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 -0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 -0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 -0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 -0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 -0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 -0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 -0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 -0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 -0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96104 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84797 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 -0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 -0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07093 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 -0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 -0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 -0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 -0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00001 -0.00001 3.13431 D5 -2.85222 0.00000 0.00000 0.00000 0.00000 -2.85222 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75077 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 0.00000 0.00000 -2.44910 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00001 0.00001 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 -0.00000 -0.00000 1.21203 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98676 D38 1.24367 0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06800 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 -0.00001 -0.00001 -2.20404 D44 1.02858 -0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00001 0.00001 0.09302 D46 -3.03093 0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00001 0.00001 -1.96714 D48 1.19209 0.00000 0.00000 0.00001 0.00001 1.19209 D49 2.22212 0.00000 0.00000 0.00001 0.00001 2.22213 D50 -0.90183 0.00000 0.00000 0.00001 0.00001 -0.90182 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08543 D59 3.13766 -0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06180 D61 0.06184 -0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09892 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03878 D69 3.03883 0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 -0.00001 -0.00001 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13529 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00001 0.00001 -3.12906 D78 0.00169 0.00000 0.00000 0.00001 0.00001 0.00169 D79 -3.07772 0.00000 0.00000 0.00010 0.00010 -3.07761 D80 0.06456 0.00000 0.00000 0.00010 0.00010 0.06466 D81 0.07529 0.00000 0.00000 0.00011 0.00011 0.07540 D82 -3.06562 0.00000 0.00000 0.00011 0.00011 -3.06552 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00001 0.00001 0.00872 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00001 0.00001 -3.13355 D87 3.13859 -0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 -0.00000 0.00000 -0.00001 -0.00001 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00001 -0.00001 -0.00456 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000412 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-2.918851D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233947 5.336064 7.763110 2 9 0 -0.209385 7.358309 1.454079 3 9 0 3.029563 10.099841 4.840822 4 8 0 2.783106 5.893665 5.091160 5 1 0 1.838018 5.707581 5.036003 6 7 0 4.851962 6.240094 1.504176 7 7 0 4.808775 8.241218 2.550059 8 7 0 4.710835 7.232888 3.444451 9 7 0 1.916301 7.709222 8.767770 10 7 0 -0.156696 9.187801 15.911236 11 6 0 4.895036 7.593311 1.406774 12 6 0 4.725907 6.052006 2.801503 13 6 0 4.463361 7.507967 4.834628 14 6 0 2.973931 7.286568 5.178663 15 6 0 2.074390 8.054489 4.161647 16 6 0 1.282077 7.344801 3.260251 17 6 0 0.549369 8.050832 2.323623 18 6 0 0.525429 9.443991 2.303916 19 6 0 1.347066 10.131606 3.171360 20 6 0 2.119895 9.440139 4.055789 21 6 0 2.621973 7.813804 6.505053 22 6 0 2.249841 7.098284 7.625128 23 6 0 1.780188 5.496558 9.376800 24 6 0 1.658568 6.838351 9.749277 25 6 0 1.271824 7.320941 11.080667 26 6 0 1.069479 6.441034 12.146933 27 6 0 0.701901 6.917133 13.391382 28 6 0 0.532267 8.290727 13.584717 29 6 0 0.734525 9.179562 12.524832 30 6 0 1.101544 8.693334 11.284902 31 6 0 0.152084 8.786240 14.868948 32 1 0 4.999143 8.114538 0.469862 33 1 0 4.645913 5.110864 3.316845 34 1 0 1.267076 6.266264 3.226273 35 1 0 -0.180053 9.936485 1.642520 36 1 0 2.637964 8.887359 6.627331 37 1 0 1.614031 4.623525 9.985534 38 1 0 1.202047 5.376811 12.016304 39 1 0 0.547169 6.233947 14.213295 40 1 0 0.602642 10.240423 12.678898 41 1 0 1.259741 9.370007 10.458534 42 1 0 4.745250 8.537379 5.020333 43 1 0 5.056995 6.840041 5.455615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061389 0.000000 3 F 5.645028 5.429255 0.000000 4 O 2.784207 4.932397 4.220820 0.000000 5 H 2.780629 4.443752 4.555197 0.964812 0.000000 6 N 6.844378 5.183642 5.417748 4.155314 4.673460 7 N 6.499658 5.211778 3.444949 4.008932 4.628675 8 N 5.327638 5.309037 3.604989 2.867282 3.621143 9 N 2.596559 7.624419 4.730257 4.191069 4.235420 10 N 9.324323 14.572549 11.555870 11.686222 11.591441 11 C 7.251177 5.110046 4.642776 4.574248 5.106137 12 C 5.598212 5.280064 4.839563 3.007005 3.667631 13 C 4.273576 5.769321 2.962031 2.344149 3.189729 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515066 3.609878 2.357350 2.456711 2.515620 16 C 5.021635 2.342413 3.625211 2.776889 2.478478 17 C 6.308390 1.345883 4.084861 4.159593 3.808995 18 C 7.042506 2.369018 3.624461 5.046846 4.811231 19 C 6.698353 3.614245 2.370423 4.869084 4.825963 20 C 5.531787 4.065520 1.370759 3.753574 3.869401 21 C 2.805791 5.808304 2.856879 2.389977 2.684934 22 C 1.767684 6.648101 4.167694 2.855953 2.967696 23 C 1.683940 8.378188 6.582268 4.419304 4.346309 24 C 2.555931 8.518797 6.050609 4.884165 4.850340 25 C 3.983918 9.739947 7.053197 6.339975 6.281836 26 C 4.668496 10.808053 8.402860 7.281488 7.189850 27 C 6.043541 11.980162 9.415929 8.618154 8.518576 28 C 6.746618 12.189004 9.271735 9.107836 9.025416 29 C 6.300376 11.259196 8.072058 8.381723 8.327959 30 C 4.995660 10.007292 6.871804 7.002016 6.964614 31 C 8.168893 13.495494 10.515168 10.530641 10.440658 32 H 8.279957 5.354375 5.189024 5.585651 6.052751 33 H 5.063355 5.665229 5.461226 2.689056 3.346020 34 H 4.731067 2.552091 4.517681 2.432074 1.978187 35 H 8.028255 2.585220 4.534033 6.084227 5.785496 36 H 3.750322 6.099830 2.194329 3.367950 3.644616 37 H 2.414783 9.142735 7.646034 5.189883 5.071805 38 H 4.376773 10.838777 8.782618 7.122114 7.017014 39 H 6.727281 12.830984 10.437943 9.398327 9.282567 40 H 7.132942 11.617337 8.206409 9.012352 8.971435 41 H 4.948442 9.342669 5.934949 6.573758 6.568989 42 H 4.906922 6.217457 2.327465 3.293061 4.057093 43 H 3.944120 6.634429 3.887769 2.489784 3.438075 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970963 6.878180 6.031090 0.000000 10 N 15.535089 14.285411 13.525356 7.583707 0.000000 11 C 1.357401 1.316938 2.077490 7.941698 15.441561 12 C 1.316937 2.205162 1.344653 6.799750 14.336600 13 C 3.584748 2.424092 1.438577 4.690163 12.118499 14 C 4.257225 3.344782 2.455038 3.765489 11.340354 15 C 4.250775 3.179457 2.853111 4.621750 12.013117 16 C 4.128953 3.707497 3.435525 5.555881 12.865230 17 C 4.739469 4.269667 4.386694 6.596380 13.653368 18 C 5.442741 4.455817 4.869027 6.835595 13.626814 19 C 5.496150 3.992870 4.448830 6.124686 12.862989 20 C 4.920896 3.306768 3.458131 5.023972 12.074690 21 C 5.697208 4.539467 3.750746 2.372509 9.903794 22 C 6.706234 5.797479 4.853110 1.337956 8.877898 23 C 8.483328 7.956751 6.840782 2.298984 7.750847 24 C 8.862131 7.982517 7.015898 1.337235 6.839944 25 C 10.280797 9.280528 8.375342 2.432201 5.372172 26 C 11.296718 10.455764 9.466769 3.707311 4.818527 27 C 12.609006 11.668500 10.729058 4.845612 3.498969 28 C 12.992472 11.834468 11.018369 5.045460 2.586909 29 C 12.126360 10.815549 10.102173 4.204046 3.501724 30 C 10.758560 9.499761 8.754003 2.822810 4.819816 31 C 14.394056 13.180928 12.398155 6.441801 1.158861 32 H 2.145929 2.092728 3.115864 8.861348 16.314736 33 H 2.145550 3.227011 2.126848 6.626827 14.082086 34 H 3.977148 4.111124 3.583496 5.762969 13.094685 35 H 6.245288 5.346584 5.871727 7.754005 14.288363 36 H 6.177096 4.664126 4.143042 2.547603 9.700065 37 H 9.221221 8.864557 7.693162 3.331043 7.686484 38 H 11.161182 10.527256 9.446337 4.062422 5.616077 39 H 13.418382 12.578613 11.588874 5.805574 3.479034 40 H 12.606893 11.148173 10.545024 4.840413 3.483190 41 H 10.143024 8.741498 8.103992 2.459260 5.636616 42 H 4.201460 2.488775 2.046042 4.767818 11.960932 43 H 4.001980 3.235300 2.078205 4.646484 11.916986 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244041 3.200696 1.544597 0.000000 15 C 3.969642 3.590330 2.541412 1.559871 0.000000 16 C 4.068243 3.706984 3.553288 2.558528 1.394249 17 C 4.464836 4.654797 4.681792 3.822807 2.388312 18 C 4.829425 5.421915 5.065570 4.349001 2.789473 19 C 4.705826 5.310037 4.400141 3.843201 2.413314 20 C 4.257872 4.454658 3.135557 2.574509 1.390433 21 C 5.586402 4.609420 2.504909 1.470089 2.418538 22 C 6.775695 5.522043 3.585304 2.558310 3.597334 23 C 8.810220 7.226363 5.645929 4.717363 5.816131 24 C 8.980092 7.635343 5.698160 4.777194 5.733542 25 C 10.333734 9.060102 7.016687 6.142638 7.003930 26 C 11.459217 10.042802 8.131826 7.273146 8.208403 27 C 12.714969 11.361628 9.365666 8.529206 9.400282 28 C 12.954630 11.784574 9.624462 8.810891 9.551345 29 C 11.976530 10.966123 8.708484 7.909776 8.544231 30 C 10.638518 9.595868 7.369732 6.539952 7.217708 31 C 14.323017 13.191631 10.995848 10.203600 10.903074 32 H 1.077182 3.124939 4.439164 5.192286 4.710315 33 H 3.142129 1.075976 2.843078 3.315958 3.998918 34 H 4.270097 3.491396 3.787463 2.786791 2.173575 35 H 5.594870 6.364028 6.135841 5.428995 3.869163 36 H 5.832937 5.199586 2.906645 2.184959 2.662872 37 H 9.652966 7.958306 6.555190 5.661019 6.775035 38 H 11.450467 9.888683 8.170341 7.317109 8.344254 39 H 13.592601 12.154174 10.243002 9.413913 10.328717 40 H 12.348791 11.493785 9.159915 8.402487 8.915599 41 H 9.914958 9.036236 6.734886 5.929267 6.484214 42 H 3.737849 3.331766 1.083346 2.174205 2.846756 43 H 4.121500 2.788356 1.088187 2.148312 3.470615 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788979 2.384240 1.378535 0.000000 20 C 2.392752 2.719765 2.368838 1.362939 0.000000 21 C 3.541754 4.672924 4.970166 4.255713 2.982606 22 C 4.477666 5.648443 6.065578 5.463707 4.270990 23 C 6.409079 7.601746 8.196483 7.757496 6.631771 24 C 6.519639 7.605312 7.969113 7.362849 6.276777 25 C 7.820459 8.817057 9.060673 8.394202 7.386415 26 C 8.935050 9.967918 10.305277 9.708671 8.692791 27 C 10.156738 11.126717 11.373128 10.733029 9.773922 28 C 10.394787 11.263662 11.339600 10.606164 9.728421 29 C 9.460371 10.265134 10.226473 9.421731 8.585559 30 C 8.139174 9.001235 9.030697 8.243692 7.338585 31 C 11.752297 12.573140 12.587774 11.835183 11.010189 32 H 4.711194 4.820890 5.014511 4.970345 4.786039 33 H 4.038449 5.139219 6.064685 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866559 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.944001 4.856327 4.844023 3.893367 2.680819 37 H 7.262574 8.460781 9.133959 8.766025 7.656210 38 H 8.974847 10.075934 10.551315 10.043015 8.984592 39 H 11.033733 12.027692 12.334430 11.736946 10.766989 40 H 9.877104 10.584369 10.405792 9.537257 8.792071 41 H 7.477783 8.271737 8.187947 7.327384 6.460644 42 H 4.063705 5.011425 5.099780 4.184246 2.939015 43 H 4.395954 5.620861 6.103184 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784860 2.419598 0.000000 24 C 3.522023 2.220175 1.397833 0.000000 25 C 4.796046 3.598172 2.547542 1.468014 0.000000 26 C 6.010453 4.719317 3.011773 2.500729 1.397177 27 C 7.205014 5.973158 4.392903 3.766477 2.413975 28 C 7.397024 6.315748 5.203004 4.253064 2.785264 29 C 6.454881 5.534889 4.956615 3.746843 2.414285 30 C 5.092370 4.154120 3.784281 2.471717 1.397916 31 C 8.775006 7.728047 6.605787 5.681092 4.213312 32 H 6.493452 7.732352 9.825937 9.944629 11.274391 33 H 4.644016 5.315289 6.714477 7.299632 8.749048 34 H 3.870533 4.583450 6.219704 6.559735 7.924889 35 H 6.000112 7.053465 9.130969 8.871215 9.900890 36 H 1.080614 2.084953 4.448920 3.860595 4.914489 37 H 4.827792 3.478534 1.077196 2.227837 2.931293 38 H 6.191044 4.831539 2.704731 2.735677 2.158687 39 H 8.137429 6.859308 5.045370 4.639824 3.394118 40 H 6.934157 6.174698 5.898705 4.612131 3.394926 41 H 4.461777 3.764202 4.055196 2.659208 2.141463 42 H 2.690030 3.883686 6.084159 5.897221 7.090279 43 H 2.824689 3.557189 5.283759 5.475842 6.797058 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428049 2.447207 3.708840 32 H 12.433699 13.669885 13.855809 12.831350 11.510490 33 H 9.619287 10.968780 11.509249 10.800013 9.427968 34 H 8.924560 10.201593 10.579970 9.758797 8.417813 35 H 11.141015 12.162651 12.076091 10.946876 9.806296 36 H 6.237841 7.306333 7.293500 6.203948 4.908278 37 H 2.876026 4.206236 5.250972 5.289522 4.302830 38 H 1.080374 2.124518 3.376305 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400391 3.864117 40 H 3.864749 3.400257 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386308 2.140492 1.079720 42 H 8.288208 9.436542 9.547708 8.533219 7.248844 43 H 7.799566 9.052579 9.415941 8.609932 7.284290 31 32 33 34 35 31 C 0.000000 32 H 15.207855 0.000000 33 H 12.928804 4.153570 0.000000 34 H 11.964338 4.994221 3.572071 0.000000 35 H 13.280504 5.614151 7.027085 4.251233 0.000000 36 H 8.608953 6.639793 5.408613 4.507402 5.821531 37 H 6.581278 10.686168 7.341745 6.964666 10.052471 38 H 4.567736 12.459271 9.360103 8.835158 11.415614 39 H 2.664615 14.568413 11.695881 11.010630 13.124863 40 H 2.667203 13.149493 11.415273 10.275580 11.068271 41 H 4.584696 10.739316 8.978317 7.870126 8.950755 42 H 10.869882 4.577122 3.827891 4.524855 6.133981 43 H 10.791510 5.146399 2.780896 4.434262 7.180135 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589904 2.204813 0.000000 39 H 8.304147 4.648184 2.447512 0.000000 40 H 6.526467 6.310837 4.945002 4.290606 0.000000 41 H 4.100069 4.783131 4.286676 4.943769 2.473746 42 H 2.673123 7.055212 8.455005 10.365338 8.872157 43 H 3.378778 6.106318 7.748827 9.869288 9.142192 41 42 43 41 H 0.000000 42 H 6.512762 0.000000 43 H 6.771194 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356224 0.0584773 0.0557155 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7707012989 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7354891051 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= -0.000098 0.000056 -0.000031 Rot= 1.000000 -0.000001 0.000000 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3435 1155. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2781. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2011 753. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000475 -0.000000145 -0.000000392 2 9 -0.000001723 0.000001581 0.000000697 3 9 0.000000190 -0.000000108 -0.000000003 4 8 -0.000001147 0.000000020 -0.000000430 5 1 -0.000001251 0.000000359 -0.000000138 6 7 -0.000002099 -0.000000166 -0.000001047 7 7 -0.000001066 -0.000000345 -0.000000684 8 7 -0.000001215 -0.000000408 -0.000000886 9 7 0.000000606 -0.000000030 0.000000062 10 7 0.000003287 -0.000000414 0.000000921 11 6 -0.000001699 -0.000000229 -0.000000854 12 6 -0.000001764 -0.000000331 -0.000000897 13 6 -0.000000649 -0.000000552 -0.000000714 14 6 -0.000000564 0.000000008 -0.000000454 15 6 -0.000000699 0.000000370 0.000000108 16 6 -0.000001209 0.000000818 0.000000213 17 6 -0.000001177 0.000001266 0.000000596 18 6 -0.000000654 0.000001408 0.000000864 19 6 -0.000000303 0.000000335 0.000000551 20 6 -0.000000216 0.000000693 0.000000239 21 6 -0.000000034 0.000000024 -0.000000204 22 6 -0.000000035 -0.000000285 -0.000000002 23 6 -0.000000012 -0.000000220 -0.000000135 24 6 0.000000639 -0.000000303 0.000000167 25 6 0.000001148 -0.000000229 0.000000206 26 6 0.000001173 -0.000000339 0.000000228 27 6 0.000001691 -0.000000380 0.000000356 28 6 0.000002273 -0.000000334 0.000000579 29 6 0.000002286 -0.000000265 0.000000686 30 6 0.000001712 -0.000000208 0.000000491 31 6 0.000002852 -0.000000388 0.000000750 32 1 -0.000001773 -0.000000117 -0.000000784 33 1 -0.000001955 -0.000000381 -0.000001104 34 1 -0.000001579 0.000000807 0.000000088 35 1 -0.000000748 0.000001511 0.000001080 36 1 0.000000350 -0.000000089 0.000000042 37 1 -0.000000120 -0.000000270 -0.000000225 38 1 0.000000738 -0.000000372 -0.000000010 39 1 0.000001724 -0.000000430 0.000000291 40 1 0.000002700 -0.000000242 0.000000837 41 1 0.000001732 -0.000000153 0.000000520 42 1 -0.000000238 -0.000000640 -0.000000651 43 1 -0.000000699 -0.000000824 -0.000000959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003287 RMS 0.000000949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000052 Search for a local minimum. Step number 128 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 DE= 1.27D-11 DEPred=-2.92D-11 R=-4.36D-01 Trust test=-4.36D-01 RLast= 2.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-4.39650769D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.46731 0.53269 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003570 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 -0.00000 -0.00000 -0.00000 3.34044 R2 3.18218 0.00000 0.00000 -0.00000 0.00000 3.18219 R3 2.54335 -0.00000 -0.00000 0.00000 -0.00000 2.54335 R4 2.59036 -0.00000 -0.00000 0.00000 -0.00000 2.59036 R5 1.82323 0.00000 -0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 -0.00000 -0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 -0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 -0.00000 -0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 0.00000 -0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 0.00000 2.52701 R15 2.18993 0.00000 0.00000 -0.00000 0.00000 2.18993 R16 2.03558 -0.00000 -0.00000 0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 0.00000 2.03330 R18 2.91887 0.00000 -0.00000 -0.00000 -0.00000 2.91887 R19 2.04723 0.00000 -0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 -0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 -0.00000 -0.00000 0.00000 -0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 -0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 -0.00000 -0.00000 0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 -0.00000 0.00000 -0.00000 2.05077 R30 2.57558 -0.00000 -0.00000 0.00000 -0.00000 2.57558 R31 2.60825 0.00000 0.00000 -0.00000 0.00000 2.60825 R32 2.04207 0.00000 0.00000 -0.00000 0.00000 2.04207 R33 2.64152 0.00000 0.00000 -0.00000 0.00000 2.64152 R34 2.03561 0.00000 0.00000 -0.00000 0.00000 2.03561 R35 2.77414 0.00000 0.00000 -0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 -0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 -0.00000 0.00000 2.64168 R38 2.61195 -0.00000 -0.00000 0.00000 -0.00000 2.61195 R39 2.04161 0.00000 -0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 -0.00000 -0.00000 0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 -0.00000 0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 -0.00000 0.00000 -0.00000 2.64176 R43 2.69862 -0.00000 -0.00000 0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 -0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 -0.00000 -0.00000 0.00000 -0.00000 2.04104 R46 2.04038 0.00000 -0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 -0.00000 0.00000 1.90389 A3 1.78862 0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 0.00000 -0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 -0.00000 0.00000 -0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 0.00000 1.95790 A9 2.01096 -0.00000 -0.00000 0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 -0.00000 0.00000 2.15061 A11 2.12159 0.00000 -0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 -0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 -0.00000 0.00000 2.21913 A14 2.13923 0.00000 -0.00000 0.00000 0.00000 2.13923 A15 1.93234 0.00000 -0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 0.00000 -0.00000 0.00000 0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 0.00000 -0.00000 0.00000 -0.00000 1.88699 A20 1.92141 -0.00000 -0.00000 0.00000 -0.00000 1.92141 A21 1.83230 0.00000 -0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 -0.00000 -0.00000 0.00000 -0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96104 0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84797 -0.00000 -0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 -0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 -0.00000 0.00000 2.07039 A31 2.13763 0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 0.00000 -0.00000 0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 0.00000 -0.00000 0.00000 -0.00000 2.12830 A36 2.07093 -0.00000 -0.00000 0.00000 -0.00000 2.07093 A37 2.06405 0.00000 0.00000 -0.00000 0.00000 2.06405 A38 2.14671 0.00000 0.00000 -0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 -0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 -0.00000 0.00000 2.04624 A41 2.09875 0.00000 0.00000 -0.00000 0.00000 2.09875 A42 2.13700 -0.00000 -0.00000 0.00000 -0.00000 2.13700 A43 2.22789 0.00000 0.00000 -0.00000 0.00000 2.22789 A44 2.04300 -0.00000 -0.00000 0.00000 -0.00000 2.04300 A45 2.01217 -0.00000 -0.00000 0.00000 -0.00000 2.01217 A46 1.96742 -0.00000 -0.00000 0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 -0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 0.00000 2.12181 A49 1.95011 -0.00000 -0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 -0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 -0.00000 0.00000 2.23188 A52 1.99631 -0.00000 -0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 -0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 -0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 -0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 -0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 -0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 -0.00000 0.00000 -0.00000 0.00000 2.08910 A62 2.10069 -0.00000 -0.00000 0.00000 -0.00000 2.10069 A63 2.09339 0.00000 0.00000 -0.00000 0.00000 2.09339 A64 2.09728 0.00000 -0.00000 0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 -0.00000 0.00000 2.09406 A67 2.08878 0.00000 0.00000 -0.00000 0.00000 2.08878 A68 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 -0.00000 -0.00000 0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 0.00000 -0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 -0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 0.00000 -0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 -0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 -0.00000 0.00000 3.08333 D3 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 -0.00000 0.00000 3.13432 D5 -2.85222 -0.00000 -0.00000 -0.00000 -0.00000 -2.85222 D6 -0.77522 0.00000 0.00000 -0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 -0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 -0.00000 -0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 -0.00000 -0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 -0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 -0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 -0.00000 0.00000 -3.12719 D18 3.02518 -0.00000 -0.00000 0.00000 0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75077 -0.00000 -0.00000 0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 -0.00000 0.00000 -0.00000 -0.35690 D22 -2.44910 -0.00000 -0.00000 0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 -0.00000 -0.00000 -0.00000 -1.24490 D24 2.93062 -0.00000 -0.00000 -0.00000 -0.00000 2.93062 D25 0.83841 -0.00000 -0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 -0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 -0.00000 0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 -0.00000 0.00000 -0.00000 -3.13944 D30 1.21203 0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98676 -0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06800 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09302 -0.00000 -0.00000 0.00000 -0.00000 0.09302 D46 -3.03093 -0.00000 -0.00000 0.00000 -0.00000 -3.03093 D47 -1.96714 -0.00000 -0.00000 0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 -0.00000 0.00000 -0.00000 1.19209 D49 2.22213 -0.00000 -0.00001 0.00000 -0.00000 2.22212 D50 -0.90182 -0.00000 -0.00000 0.00000 -0.00000 -0.90182 D51 -3.08241 -0.00000 -0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 -0.00000 0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 -0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 -0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08543 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 -0.00000 -0.00000 -0.00000 3.13766 D60 -0.06180 -0.00000 -0.00000 0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 -0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 -0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09892 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 -0.00000 -0.00000 -0.00000 -0.04288 D68 3.03878 -0.00000 -0.00000 0.00000 -0.00000 3.03877 D69 3.03883 -0.00000 -0.00000 0.00000 -0.00000 3.03883 D70 -0.04870 -0.00000 -0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 -0.00000 0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 -0.00000 0.00000 0.01664 D75 0.00453 0.00000 -0.00000 0.00000 -0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 0.00000 3.13528 D77 -3.12906 0.00000 -0.00001 0.00000 -0.00001 -3.12907 D78 0.00169 -0.00000 -0.00000 -0.00000 -0.00000 0.00169 D79 -3.07761 -0.00000 -0.00006 -0.00000 -0.00006 -3.07767 D80 0.06466 -0.00000 -0.00005 -0.00000 -0.00005 0.06460 D81 0.07540 -0.00000 -0.00006 0.00000 -0.00006 0.07534 D82 -3.06552 -0.00000 -0.00006 0.00000 -0.00006 -3.06557 D83 -3.13838 0.00000 0.00000 -0.00000 0.00000 -3.13838 D84 0.00872 -0.00000 -0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 -0.00000 -0.00000 -0.00000 0.00254 D86 -3.13355 -0.00000 -0.00001 -0.00000 -0.00001 -3.13356 D87 3.13859 0.00000 -0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 -0.00000 0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 -0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 -0.00000 0.00000 -0.00088 D92 -3.14075 -0.00000 -0.00000 0.00000 -0.00000 -3.14075 D93 3.13532 0.00000 0.00000 0.00000 0.00000 3.13532 D94 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 -0.00000 0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 -0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 -0.00000 0.00000 -0.00209 D99 0.00120 0.00000 -0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 -0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 -0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 -0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 -0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 -0.00000 0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 -0.00000 -0.00000 -0.00000 -3.14029 D106 -0.00011 0.00000 -0.00000 0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.660790D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233968 5.336064 7.763113 2 9 0 -0.209396 7.358282 1.454097 3 9 0 3.029553 10.099841 4.840816 4 8 0 2.783125 5.893665 5.091163 5 1 0 1.838038 5.707573 5.036009 6 7 0 4.851966 6.240108 1.504170 7 7 0 4.808766 8.241232 2.550053 8 7 0 4.710838 7.232901 3.444445 9 7 0 1.916307 7.709221 8.767770 10 7 0 -0.156709 9.187807 15.911228 11 6 0 4.895028 7.593325 1.406767 12 6 0 4.725917 6.052020 2.801497 13 6 0 4.463367 7.507978 4.834623 14 6 0 2.973940 7.286569 5.178664 15 6 0 2.074389 8.054481 4.161651 16 6 0 1.282076 7.344788 3.260260 17 6 0 0.549358 8.050812 2.323635 18 6 0 0.525407 9.443971 2.303927 19 6 0 1.347045 10.131592 3.171365 20 6 0 2.119884 9.440133 4.055790 21 6 0 2.621981 7.813804 6.505053 22 6 0 2.249853 7.098283 7.625130 23 6 0 1.780204 5.496557 9.376803 24 6 0 1.658575 6.838350 9.749277 25 6 0 1.271826 7.320941 11.080666 26 6 0 1.069417 6.441030 12.146917 27 6 0 0.701836 6.917130 13.391364 28 6 0 0.532262 8.290731 13.584712 29 6 0 0.734582 9.179569 12.524843 30 6 0 1.101604 8.693339 11.284914 31 6 0 0.152074 8.786245 14.868942 32 1 0 4.999127 8.114553 0.469855 33 1 0 4.645934 5.110877 3.316840 34 1 0 1.267081 6.266250 3.226283 35 1 0 -0.180084 9.936459 1.642536 36 1 0 2.637965 8.887359 6.627331 37 1 0 1.614054 4.623522 9.985537 38 1 0 1.201934 5.376802 12.016278 39 1 0 0.547053 6.233942 14.213265 40 1 0 0.602746 10.240434 12.678919 41 1 0 1.259850 9.370015 10.458558 42 1 0 4.745250 8.537393 5.020327 43 1 0 5.057008 6.840057 5.455608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061380 0.000000 3 F 5.645029 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780625 4.443751 4.555197 0.964812 0.000000 6 N 6.844383 5.183648 5.417742 4.155315 4.673461 7 N 6.499660 5.211782 3.444942 4.008932 4.628675 8 N 5.327642 5.309041 3.604985 2.867283 3.621144 9 N 2.596559 7.624408 4.730259 4.191069 4.235417 10 N 9.324325 14.572528 11.555868 11.686223 11.591437 11 C 7.251179 5.110052 4.642770 4.574249 5.106138 12 C 5.598217 5.280069 4.839559 3.007006 3.667633 13 C 4.273580 5.769323 2.962029 2.344149 3.189729 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515063 3.609878 2.357350 2.456711 2.515620 16 C 5.021629 2.342412 3.625211 2.776889 2.478478 17 C 6.308383 1.345883 4.084861 4.159593 3.808994 18 C 7.042499 2.369018 3.624460 5.046845 4.811231 19 C 6.698348 3.614245 2.370423 4.869084 4.825962 20 C 5.531784 4.065520 1.370758 3.753574 3.869401 21 C 2.805791 5.808301 2.856880 2.389977 2.684933 22 C 1.767684 6.648094 4.167696 2.855954 2.967694 23 C 1.683940 8.378174 6.582270 4.419305 4.346304 24 C 2.555932 8.518783 6.050612 4.884166 4.850336 25 C 3.983919 9.739930 7.053199 6.339975 6.281833 26 C 4.668497 10.808012 8.402865 7.281488 7.189836 27 C 6.043542 11.980121 9.415932 8.618154 8.518564 28 C 6.746620 12.188985 9.271735 9.107837 9.025413 29 C 6.300377 11.259200 8.072054 8.381724 8.327964 30 C 4.995661 10.007301 6.871800 7.002017 6.964621 31 C 8.168894 13.495474 10.515167 10.530642 10.440654 32 H 8.279959 5.354381 5.189017 5.585651 6.052752 33 H 5.063362 5.665234 5.461223 2.689058 3.346022 34 H 4.731061 2.552091 4.517681 2.432074 1.978186 35 H 8.028247 2.585220 4.534033 6.084227 5.785495 36 H 3.750322 6.099827 2.194331 3.367951 3.644616 37 H 2.414783 9.142722 7.646035 5.189883 5.071800 38 H 4.376775 10.838717 8.782627 7.122115 7.016993 39 H 6.727282 12.830929 10.437949 9.398327 9.282550 40 H 7.132943 11.617358 8.206401 9.012353 8.971446 41 H 4.948443 9.342702 5.934941 6.573759 6.569004 42 H 4.906925 6.217461 2.327463 3.293061 4.057093 43 H 3.944126 6.634431 3.887768 2.489784 3.438074 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970964 6.878181 6.031092 0.000000 10 N 15.535091 14.285410 13.525359 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799753 14.336605 13 C 3.584748 2.424092 1.438577 4.690167 12.118502 14 C 4.257225 3.344781 2.455037 3.765489 11.340353 15 C 4.250775 3.179456 2.853111 4.621746 12.013109 16 C 4.128957 3.707499 3.435528 5.555874 12.865217 17 C 4.739473 4.269670 4.386697 6.596371 13.653350 18 C 5.442744 4.455819 4.869029 6.835585 13.626794 19 C 5.496150 3.992870 4.448830 6.124679 12.862974 20 C 4.920894 3.306765 3.458129 5.023968 12.074682 21 C 5.697209 4.539466 3.750746 2.372510 9.903793 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483333 7.956755 6.840787 2.298984 7.750850 24 C 8.862135 7.982519 7.015903 1.337235 6.839944 25 C 10.280801 9.280530 8.375346 2.432201 5.372172 26 C 11.296730 10.455777 9.466785 3.707312 4.818527 27 C 12.609017 11.668511 10.729073 4.845613 3.498969 28 C 12.992475 11.834469 11.018372 5.045460 2.586909 29 C 12.126355 10.815539 10.102165 4.204044 3.501724 30 C 10.758555 9.499750 8.753994 2.822808 4.819816 31 C 14.394058 13.180927 12.398158 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861348 16.314733 33 H 2.145550 3.227011 2.126848 6.626832 14.082093 34 H 3.977154 4.111128 3.583500 5.762963 13.094674 35 H 6.245292 5.346588 5.871730 7.753993 14.288338 36 H 6.177095 4.664124 4.143041 2.547604 9.700063 37 H 9.221225 8.864560 7.693166 3.331043 7.686489 38 H 11.161202 10.527279 9.446366 4.062426 5.616076 39 H 13.418398 12.578630 11.588896 5.805576 3.479034 40 H 12.606883 11.148154 10.545007 4.840410 3.483190 41 H 10.143011 8.741477 8.103972 2.459255 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960934 43 H 4.001980 3.235300 2.078205 4.646490 11.916995 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244041 3.200696 1.544597 0.000000 15 C 3.969642 3.590331 2.541412 1.559871 0.000000 16 C 4.068247 3.706987 3.553290 2.558528 1.394249 17 C 4.464840 4.654801 4.681795 3.822807 2.388312 18 C 4.829428 5.421918 5.065572 4.349001 2.789473 19 C 4.705825 5.310037 4.400141 3.843201 2.413314 20 C 4.257869 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504909 1.470089 2.418536 22 C 6.775696 5.522046 3.585307 2.558310 3.597331 23 C 8.810223 7.226369 5.645934 4.717364 5.816127 24 C 8.980094 7.635349 5.698165 4.777195 5.733537 25 C 10.333736 9.060107 7.016692 6.142638 7.003924 26 C 11.459228 10.042818 8.131846 7.273149 8.208391 27 C 12.714978 11.361643 9.365684 8.529208 9.400270 28 C 12.954631 11.784579 9.624466 8.810891 9.551338 29 C 11.976522 10.966119 8.708474 7.909774 8.544231 30 C 10.638510 9.595863 7.369721 6.539950 7.217710 31 C 14.323017 13.191636 10.995852 10.203600 10.903066 32 H 1.077182 3.124939 4.439164 5.192285 4.710314 33 H 3.142129 1.075976 2.843078 3.315959 3.998919 34 H 4.270101 3.491401 3.787465 2.786791 2.173575 35 H 5.594875 6.364032 6.135843 5.428995 3.869163 36 H 5.832936 5.199586 2.906645 2.184959 2.662871 37 H 9.652969 7.958311 6.555195 5.661019 6.775030 38 H 11.450486 9.888708 8.170374 7.317116 8.344238 39 H 13.592615 12.154194 10.243027 9.413916 10.328701 40 H 12.348776 11.493773 9.159896 8.402483 8.915603 41 H 9.914942 9.036221 6.734861 5.929261 6.484223 42 H 3.737849 3.331765 1.083346 2.174205 2.846757 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788979 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541752 4.672921 4.970163 4.255711 2.982605 22 C 4.477661 5.648437 6.065572 5.463702 4.270988 23 C 6.409071 7.601735 8.196472 7.757489 6.631768 24 C 6.519630 7.605300 7.969101 7.362840 6.276773 25 C 7.820449 8.817043 9.060658 8.394191 7.386410 26 C 8.935026 9.967885 10.305244 9.708648 8.692780 27 C 10.156714 11.126684 11.373095 10.733006 9.773911 28 C 10.394775 11.263646 11.339582 10.606151 9.728413 29 C 9.460374 10.265137 10.226474 9.421730 8.585558 30 C 8.139180 9.001241 9.030702 8.243694 7.338585 31 C 11.752285 12.573123 12.587755 11.835168 11.010181 32 H 4.711196 4.820894 5.014514 4.970343 4.786036 33 H 4.038452 5.139222 6.064688 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866559 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262565 8.460770 9.133948 8.766017 7.656206 38 H 8.974811 10.075887 10.551270 10.042985 8.984578 39 H 11.033701 12.027648 12.334386 11.736916 10.766975 40 H 9.877115 10.584385 10.405805 9.537264 8.792072 41 H 7.477803 8.271763 8.187972 7.327400 6.460651 42 H 4.063707 5.011429 5.099783 4.184248 2.939016 43 H 4.395955 5.620863 6.103185 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784860 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796046 3.598172 2.547543 1.468014 0.000000 26 C 6.010457 4.719319 3.011774 2.500729 1.397178 27 C 7.205016 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203006 4.253064 2.785264 29 C 6.454878 5.534888 4.956617 3.746843 2.414286 30 C 5.092367 4.154119 3.784284 2.471717 1.397916 31 C 8.775005 7.728047 6.605789 5.681092 4.213312 32 H 6.493450 7.732353 9.825940 9.944630 11.274392 33 H 4.644018 5.315294 6.714484 7.299638 8.749056 34 H 3.870531 4.583445 6.219695 6.559727 7.924879 35 H 6.000108 7.053457 9.130955 8.871201 9.900872 36 H 1.080614 2.084953 4.448920 3.860596 4.914489 37 H 4.827792 3.478534 1.077196 2.227837 2.931296 38 H 6.191051 4.831543 2.704730 2.735678 2.158687 39 H 8.137433 6.859310 5.045370 4.639825 3.394118 40 H 6.934152 6.174695 5.898707 4.612131 3.394926 41 H 4.461770 3.764198 4.055199 2.659208 2.141463 42 H 2.690030 3.883689 6.084164 5.897226 7.090284 43 H 2.824691 3.557194 5.283768 5.475851 6.797068 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433708 13.669891 13.855808 12.831342 11.510482 33 H 9.619305 10.968796 11.509256 10.800011 9.427964 34 H 8.924535 10.201569 10.579959 9.758800 8.417819 35 H 11.140974 12.162610 12.076069 10.946876 9.806300 36 H 6.237845 7.306336 7.293498 6.203942 4.908272 37 H 2.876026 4.206238 5.250977 5.289528 4.302836 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400257 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288230 9.436562 9.547712 8.533205 7.248829 43 H 7.799597 9.052607 9.415950 8.609922 7.284277 31 32 33 34 35 31 C 0.000000 32 H 15.207853 0.000000 33 H 12.928811 4.153570 0.000000 34 H 11.964327 4.994226 3.572076 0.000000 35 H 13.280479 5.614156 7.027089 4.251232 0.000000 36 H 8.608951 6.639791 5.408614 4.507400 5.821528 37 H 6.581283 10.686170 7.341752 6.964657 10.052457 38 H 4.567735 12.459287 9.360131 8.835121 11.415558 39 H 2.664615 14.568424 11.695904 11.010597 13.124808 40 H 2.667203 13.149479 11.415264 10.275593 11.068287 41 H 4.584696 10.739301 8.978305 7.870147 8.950783 42 H 10.869885 4.577122 3.827890 4.524858 6.133985 43 H 10.791519 5.146400 2.780895 4.434263 7.180136 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589913 2.204809 0.000000 39 H 8.304152 4.648185 2.447511 0.000000 40 H 6.526458 6.310844 4.945002 4.290606 0.000000 41 H 4.100057 4.783137 4.286676 4.943769 2.473746 42 H 2.673122 7.055216 8.455042 10.365367 8.872131 43 H 3.378779 6.106325 7.748877 9.869327 9.142168 41 42 43 41 H 0.000000 42 H 6.512728 0.000000 43 H 6.771160 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356219 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708343315 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356221397 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= 0.000052 -0.000030 0.000016 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2649. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2145 410. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2963 851. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000515 -0.000000157 -0.000000393 2 9 -0.000001729 0.000001596 0.000000702 3 9 0.000000184 -0.000000087 0.000000012 4 8 -0.000001136 0.000000022 -0.000000425 5 1 -0.000001229 0.000000382 -0.000000148 6 7 -0.000002113 -0.000000208 -0.000000992 7 7 -0.000001095 -0.000000310 -0.000000724 8 7 -0.000001168 -0.000000435 -0.000000827 9 7 0.000000602 -0.000000111 0.000000113 10 7 0.000003287 -0.000000408 0.000000945 11 6 -0.000001670 -0.000000206 -0.000000829 12 6 -0.000001790 -0.000000353 -0.000000986 13 6 -0.000000644 -0.000000529 -0.000000698 14 6 -0.000000628 -0.000000102 -0.000000342 15 6 -0.000000706 0.000000525 0.000000048 16 6 -0.000001220 0.000000809 0.000000211 17 6 -0.000001211 0.000001194 0.000000564 18 6 -0.000000693 0.000001320 0.000000797 19 6 -0.000000198 0.000000472 0.000000652 20 6 -0.000000211 0.000000592 0.000000254 21 6 -0.000000028 -0.000000062 -0.000000124 22 6 0.000000045 -0.000000162 -0.000000113 23 6 -0.000000013 -0.000000195 -0.000000105 24 6 0.000000583 -0.000000248 0.000000106 25 6 0.000001175 -0.000000257 0.000000233 26 6 0.000001190 -0.000000314 0.000000181 27 6 0.000001738 -0.000000365 0.000000355 28 6 0.000002272 -0.000000329 0.000000582 29 6 0.000002249 -0.000000272 0.000000664 30 6 0.000001702 -0.000000231 0.000000491 31 6 0.000002847 -0.000000399 0.000000730 32 1 -0.000001768 -0.000000115 -0.000000786 33 1 -0.000001960 -0.000000375 -0.000001094 34 1 -0.000001580 0.000000810 0.000000092 35 1 -0.000000776 0.000001534 0.000001033 36 1 0.000000367 -0.000000103 0.000000037 37 1 -0.000000112 -0.000000255 -0.000000225 38 1 0.000000775 -0.000000372 -0.000000012 39 1 0.000001742 -0.000000430 0.000000306 40 1 0.000002680 -0.000000250 0.000000834 41 1 0.000001701 -0.000000161 0.000000510 42 1 -0.000000241 -0.000000637 -0.000000650 43 1 -0.000000705 -0.000000822 -0.000000976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003287 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000027 Search for a local minimum. Step number 129 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= 4.09D-12 DEPred=-2.66D-11 R=-1.54D-01 Trust test=-1.54D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-6.15323468D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-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 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 -0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 -0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91887 0.00000 0.00000 0.00000 0.00000 2.91887 R19 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 -0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 -0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 -0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 -0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 -0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 -0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 -0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 -0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 -0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 -0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 -0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 -0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 -0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13431 D5 -2.85222 -0.00000 0.00000 -0.00000 -0.00000 -2.85223 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24490 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93062 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 -0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09302 0.00000 0.00000 0.00000 0.00000 0.09302 D46 -3.03093 0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90182 0.00000 0.00000 0.00000 0.00000 -0.90182 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08543 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 -0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00000 0.00000 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07767 0.00000 0.00000 0.00003 0.00003 -3.07764 D80 0.06460 0.00000 0.00000 0.00003 0.00003 0.06463 D81 0.07534 0.00000 0.00000 0.00003 0.00003 0.07537 D82 -3.06557 0.00000 0.00000 0.00003 0.00003 -3.06555 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13532 0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 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=-1.981890D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233961 5.336064 7.763112 2 9 0 -0.209396 7.358295 1.454095 3 9 0 3.029562 10.099840 4.840817 4 8 0 2.783119 5.893664 5.091161 5 1 0 1.838031 5.707576 5.036008 6 7 0 4.851962 6.240103 1.504170 7 7 0 4.808770 8.241226 2.550054 8 7 0 4.710838 7.232895 3.444446 9 7 0 1.916306 7.709221 8.767770 10 7 0 -0.156707 9.187806 15.911229 11 6 0 4.895030 7.593320 1.406768 12 6 0 4.725912 6.052014 2.801497 13 6 0 4.463367 7.507972 4.834624 14 6 0 2.973939 7.286567 5.178663 15 6 0 2.074391 8.054484 4.161650 16 6 0 1.282075 7.344794 3.260259 17 6 0 0.549361 8.050821 2.323634 18 6 0 0.525416 9.443981 2.303927 19 6 0 1.347055 10.131597 3.171365 20 6 0 2.119891 9.440135 4.055791 21 6 0 2.621981 7.813803 6.505053 22 6 0 2.249850 7.098283 7.625129 23 6 0 1.780198 5.496557 9.376802 24 6 0 1.658572 6.838350 9.749277 25 6 0 1.271825 7.320941 11.080666 26 6 0 1.069444 6.441032 12.146924 27 6 0 0.701864 6.917132 13.391371 28 6 0 0.532262 8.290730 13.584713 29 6 0 0.734554 9.179566 12.524836 30 6 0 1.101576 8.693337 11.284908 31 6 0 0.152075 8.786244 14.868943 32 1 0 4.999131 8.114548 0.469856 33 1 0 4.645925 5.110871 3.316839 34 1 0 1.267077 6.266256 3.226282 35 1 0 -0.180073 9.936472 1.642535 36 1 0 2.637969 8.887358 6.627331 37 1 0 1.614044 4.623523 9.985535 38 1 0 1.201985 5.376806 12.016290 39 1 0 0.547103 6.233945 14.213278 40 1 0 0.602697 10.240430 12.678907 41 1 0 1.259801 9.370011 10.458546 42 1 0 4.745253 8.537385 5.020329 43 1 0 5.057005 6.840048 5.455609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061381 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780625 4.443752 4.555198 0.964812 0.000000 6 N 6.844382 5.183648 5.417742 4.155314 4.673462 7 N 6.499660 5.211783 3.444941 4.008932 4.628675 8 N 5.327642 5.309041 3.604984 2.867283 3.621144 9 N 2.596559 7.624409 4.730260 4.191070 4.235417 10 N 9.324324 14.572529 11.555871 11.686223 11.591437 11 C 7.251179 5.110052 4.642769 4.574249 5.106139 12 C 5.598217 5.280069 4.839559 3.007006 3.667634 13 C 4.273580 5.769323 2.962029 2.344149 3.189729 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515064 3.609878 2.357350 2.456711 2.515620 16 C 5.021630 2.342412 3.625211 2.776889 2.478478 17 C 6.308384 1.345883 4.084861 4.159593 3.808995 18 C 7.042501 2.369018 3.624460 5.046846 4.811231 19 C 6.698349 3.614244 2.370423 4.869083 4.825962 20 C 5.531785 4.065521 1.370758 3.753574 3.869401 21 C 2.805792 5.808301 2.856881 2.389977 2.684932 22 C 1.767684 6.648095 4.167697 2.855954 2.967694 23 C 1.683940 8.378176 6.582271 4.419305 4.346305 24 C 2.555932 8.518785 6.050613 4.884166 4.850335 25 C 3.983919 9.739932 7.053200 6.339976 6.281832 26 C 4.668497 10.808025 8.402865 7.281489 7.189841 27 C 6.043542 11.980133 9.415933 8.618155 8.518567 28 C 6.746619 12.188986 9.271737 9.107837 9.025412 29 C 6.300377 11.259191 8.072058 8.381723 8.327960 30 C 4.995660 10.007290 6.871804 7.002017 6.964616 31 C 8.168894 13.495475 10.515169 10.530642 10.440653 32 H 8.279959 5.354381 5.189015 5.585651 6.052753 33 H 5.063361 5.665234 5.461222 2.689058 3.346023 34 H 4.731062 2.552091 4.517681 2.432074 1.978186 35 H 8.028248 2.585220 4.534032 6.084227 5.785496 36 H 3.750322 6.099827 2.194332 3.367951 3.644615 37 H 2.414783 9.142723 7.646037 5.189884 5.071801 38 H 4.376775 10.838739 8.782625 7.122116 7.017000 39 H 6.727282 12.830947 10.437949 9.398328 9.282555 40 H 7.132943 11.617341 8.206406 9.012353 8.971439 41 H 4.948443 9.342681 5.934947 6.573759 6.568995 42 H 4.906925 6.217461 2.327463 3.293061 4.057093 43 H 3.944125 6.634431 3.887768 2.489784 3.438074 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970964 6.878181 6.031093 0.000000 10 N 15.535091 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799753 14.336605 13 C 3.584748 2.424092 1.438577 4.690167 12.118503 14 C 4.257225 3.344782 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621746 12.013110 16 C 4.128956 3.707500 3.435528 5.555874 12.865218 17 C 4.739473 4.269670 4.386697 6.596372 13.653351 18 C 5.442743 4.455819 4.869029 6.835587 13.626797 19 C 5.496148 3.992868 4.448829 6.124680 12.862977 20 C 4.920893 3.306765 3.458129 5.023969 12.074684 21 C 5.697208 4.539466 3.750746 2.372510 9.903794 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483332 7.956754 6.840787 2.298984 7.750849 24 C 8.862134 7.982519 7.015902 1.337236 6.839944 25 C 10.280801 9.280530 8.375346 2.432201 5.372172 26 C 11.296726 10.455772 9.466780 3.707312 4.818527 27 C 12.609014 11.668507 10.729068 4.845612 3.498969 28 C 12.992475 11.834469 11.018372 5.045460 2.586909 29 C 12.126358 10.815544 10.102170 4.204045 3.501724 30 C 10.758558 9.499755 8.753999 2.822809 4.819816 31 C 14.394059 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861348 16.314734 33 H 2.145550 3.227011 2.126848 6.626831 14.082093 34 H 3.977154 4.111128 3.583500 5.762963 13.094674 35 H 6.245291 5.346587 5.871730 7.753994 14.288340 36 H 6.177095 4.664124 4.143041 2.547604 9.700064 37 H 9.221226 8.864561 7.693167 3.331043 7.686487 38 H 11.161195 10.527270 9.446355 4.062425 5.616076 39 H 13.418393 12.578623 11.588888 5.805575 3.479034 40 H 12.606888 11.148163 10.545016 4.840411 3.483190 41 H 10.143017 8.741486 8.103982 2.459257 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960935 43 H 4.001980 3.235300 2.078205 4.646490 11.916995 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244041 3.200696 1.544597 0.000000 15 C 3.969641 3.590330 2.541412 1.559871 0.000000 16 C 4.068247 3.706987 3.553290 2.558529 1.394249 17 C 4.464839 4.654801 4.681795 3.822807 2.388312 18 C 4.829427 5.421918 5.065572 4.349001 2.789473 19 C 4.705824 5.310036 4.400140 3.843200 2.413313 20 C 4.257868 4.454657 3.135556 2.574509 1.390433 21 C 5.586401 4.609421 2.504909 1.470089 2.418537 22 C 6.775696 5.522046 3.585307 2.558310 3.597332 23 C 8.810223 7.226369 5.645934 4.717364 5.816128 24 C 8.980094 7.635348 5.698165 4.777195 5.733538 25 C 10.333736 9.060107 7.016692 6.142638 7.003925 26 C 11.459224 10.042814 8.131839 7.273148 8.208395 27 C 12.714975 11.361639 9.365678 8.529207 9.400274 28 C 12.954631 11.784579 9.624467 8.810891 9.551339 29 C 11.976526 10.966123 8.708481 7.909775 8.544229 30 C 10.638513 9.595867 7.369728 6.539951 7.217707 31 C 14.323018 13.191636 10.995853 10.203600 10.903067 32 H 1.077182 3.124939 4.439164 5.192285 4.710314 33 H 3.142129 1.075976 2.843078 3.315959 3.998919 34 H 4.270102 3.491402 3.787465 2.786791 2.173575 35 H 5.594874 6.364031 6.135843 5.428995 3.869163 36 H 5.832936 5.199586 2.906645 2.184959 2.662871 37 H 9.652969 7.958312 6.555195 5.661019 6.775032 38 H 11.450479 9.888700 8.170362 7.317113 8.344245 39 H 13.592610 12.154188 10.243018 9.413915 10.328707 40 H 12.348783 11.493780 9.159906 8.402485 8.915599 41 H 9.914949 9.036229 6.734874 5.929264 6.484217 42 H 3.737849 3.331765 1.083346 2.174205 2.846757 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541752 4.672922 4.970164 4.255711 2.982606 22 C 4.477661 5.648437 6.065573 5.463703 4.270988 23 C 6.409072 7.601737 8.196475 7.757490 6.631769 24 C 6.519631 7.605301 7.969103 7.362842 6.276774 25 C 7.820450 8.817045 9.060661 8.394193 7.386411 26 C 8.935033 9.967895 10.305254 9.708656 8.692784 27 C 10.156721 11.126694 11.373105 10.733013 9.773915 28 C 10.394776 11.263647 11.339584 10.606153 9.728415 29 C 9.460368 10.265129 10.226468 9.421727 8.585557 30 C 8.139173 9.001233 9.030694 8.243690 7.338583 31 C 11.752286 12.573124 12.587757 11.835171 11.010183 32 H 4.711196 4.820893 5.014513 4.970342 4.786035 33 H 4.038452 5.139222 6.064687 6.009276 5.066500 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844021 3.893364 2.680818 37 H 7.262566 8.460772 9.133950 8.766018 7.656207 38 H 8.974825 10.075905 10.551287 10.042996 8.984584 39 H 11.033712 12.027663 12.334401 11.736927 10.766980 40 H 9.877105 10.584371 10.405793 9.537257 8.792070 41 H 7.477790 8.271746 8.187955 7.327389 6.460646 42 H 4.063708 5.011429 5.099782 4.184247 2.939016 43 H 4.395956 5.620863 6.103185 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547542 1.468014 0.000000 26 C 6.010456 4.719318 3.011774 2.500729 1.397178 27 C 7.205015 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203005 4.253064 2.785264 29 C 6.454880 5.534888 4.956616 3.746843 2.414286 30 C 5.092368 4.154119 3.784283 2.471717 1.397916 31 C 8.775005 7.728047 6.605788 5.681092 4.213312 32 H 6.493450 7.732353 9.825940 9.944630 11.274392 33 H 4.644018 5.315293 6.714484 7.299638 8.749055 34 H 3.870530 4.583445 6.219696 6.559727 7.924880 35 H 6.000109 7.053458 9.130957 8.871203 9.900874 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931295 38 H 6.191048 4.831542 2.704731 2.735677 2.158687 39 H 8.137432 6.859310 5.045370 4.639825 3.394118 40 H 6.934154 6.174696 5.898706 4.612131 3.394926 41 H 4.461773 3.764200 4.055198 2.659209 2.141463 42 H 2.690030 3.883689 6.084164 5.897226 7.090284 43 H 2.824691 3.557193 5.283767 5.475850 6.797067 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381501 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433705 13.669889 13.855809 12.831345 11.510485 33 H 9.619301 10.968792 11.509256 10.800014 9.427968 34 H 8.924543 10.201575 10.579959 9.758794 8.417812 35 H 11.140986 12.162622 12.076071 10.946868 9.806291 36 H 6.237843 7.306335 7.293499 6.203945 4.908275 37 H 2.876026 4.206237 5.250975 5.289525 4.302833 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400391 3.864117 40 H 3.864749 3.400257 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288222 9.436555 9.547712 8.533213 7.248838 43 H 7.799587 9.052598 9.415950 8.609931 7.284286 31 32 33 34 35 31 C 0.000000 32 H 15.207854 0.000000 33 H 12.928811 4.153570 0.000000 34 H 11.964327 4.994226 3.572076 0.000000 35 H 13.280482 5.614155 7.027088 4.251233 0.000000 36 H 8.608952 6.639791 5.408614 4.507400 5.821528 37 H 6.581281 10.686170 7.341752 6.964658 10.052459 38 H 4.567735 12.459281 9.360122 8.835134 11.415578 39 H 2.664615 14.568420 11.695897 11.010608 13.124826 40 H 2.667203 13.149484 11.415270 10.275582 11.068271 41 H 4.584696 10.739307 8.978312 7.870133 8.950763 42 H 10.869885 4.577122 3.827890 4.524858 6.133984 43 H 10.791519 5.146400 2.780895 4.434263 7.180136 36 37 38 39 40 36 H 0.000000 37 H 5.523247 0.000000 38 H 6.589909 2.204811 0.000000 39 H 8.304150 4.648185 2.447512 0.000000 40 H 6.526462 6.310841 4.945002 4.290606 0.000000 41 H 4.100062 4.783134 4.286676 4.943769 2.473746 42 H 2.673122 7.055216 8.455027 10.365356 8.872145 43 H 3.378780 6.106325 7.748858 9.869313 9.142183 41 42 43 41 H 0.000000 42 H 6.512745 0.000000 43 H 6.771179 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356220 0.0584773 0.0557155 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7707990253 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7355868329 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 183. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3312 2650. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 183. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2488 1706. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000533 -0.000000119 -0.000000288 2 9 -0.000001747 0.000001563 0.000000675 3 9 0.000000316 0.000000010 0.000000130 4 8 -0.000001146 0.000000058 -0.000000423 5 1 -0.000001236 0.000000358 -0.000000157 6 7 -0.000002103 -0.000000187 -0.000001029 7 7 -0.000001091 -0.000000353 -0.000000696 8 7 -0.000001184 -0.000000411 -0.000000846 9 7 0.000000608 -0.000000154 0.000000084 10 7 0.000003293 -0.000000419 0.000000914 11 6 -0.000001675 -0.000000225 -0.000000836 12 6 -0.000001785 -0.000000317 -0.000000953 13 6 -0.000000666 -0.000000536 -0.000000694 14 6 -0.000000628 0.000000001 -0.000000360 15 6 -0.000000640 0.000000277 0.000000149 16 6 -0.000001171 0.000000808 0.000000245 17 6 -0.000001208 0.000001246 0.000000568 18 6 -0.000000754 0.000001203 0.000000750 19 6 -0.000000290 0.000000851 0.000000537 20 6 -0.000000264 0.000000374 0.000000239 21 6 -0.000000059 -0.000000087 -0.000000083 22 6 0.000000030 -0.000000170 -0.000000085 23 6 0.000000022 -0.000000225 -0.000000212 24 6 0.000000618 -0.000000206 0.000000030 25 6 0.000001162 -0.000000247 0.000000229 26 6 0.000001180 -0.000000351 0.000000187 27 6 0.000001709 -0.000000358 0.000000365 28 6 0.000002267 -0.000000347 0.000000609 29 6 0.000002273 -0.000000265 0.000000673 30 6 0.000001725 -0.000000212 0.000000461 31 6 0.000002843 -0.000000387 0.000000760 32 1 -0.000001770 -0.000000116 -0.000000787 33 1 -0.000001959 -0.000000385 -0.000001093 34 1 -0.000001582 0.000000827 0.000000095 35 1 -0.000000764 0.000001532 0.000001047 36 1 0.000000366 -0.000000134 0.000000035 37 1 -0.000000106 -0.000000221 -0.000000245 38 1 0.000000760 -0.000000358 -0.000000013 39 1 0.000001733 -0.000000430 0.000000295 40 1 0.000002690 -0.000000239 0.000000834 41 1 0.000001713 -0.000000170 0.000000523 42 1 -0.000000239 -0.000000658 -0.000000655 43 1 -0.000000706 -0.000000818 -0.000000979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003293 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000018 Search for a local minimum. Step number 130 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= 2.27D-12 DEPred=-1.98D-12 R=-1.15D+00 Trust test=-1.15D+00 RLast= 5.28D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-6.92724168D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 -0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91887 -0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 -0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 -0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 -0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 -0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 -0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 -0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 -0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 -0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85223 -0.00000 0.00000 0.00000 0.00000 -2.85223 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09302 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90182 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08543 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00001 -0.00001 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07764 -0.00000 0.00000 -0.00005 -0.00005 -3.07769 D80 0.06463 -0.00000 0.00000 -0.00005 -0.00005 0.06458 D81 0.07537 -0.00000 0.00000 -0.00005 -0.00005 0.07531 D82 -3.06555 -0.00000 0.00000 -0.00005 -0.00005 -3.06560 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00001 -0.00001 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-6.945655D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233979 5.336064 7.763115 2 9 0 -0.209403 7.358270 1.454106 3 9 0 3.029548 10.099841 4.840813 4 8 0 2.783135 5.893664 5.091164 5 1 0 1.838048 5.707569 5.036013 6 7 0 4.851968 6.240115 1.504167 7 7 0 4.808762 8.241239 2.550050 8 7 0 4.710840 7.232908 3.444442 9 7 0 1.916310 7.709220 8.767770 10 7 0 -0.156716 9.187810 15.911224 11 6 0 4.895024 7.593333 1.406764 12 6 0 4.725923 6.052026 2.801494 13 6 0 4.463371 7.507984 4.834621 14 6 0 2.973945 7.286569 5.178664 15 6 0 2.074388 8.054478 4.161653 16 6 0 1.282075 7.344781 3.260264 17 6 0 0.549352 8.050802 2.323642 18 6 0 0.525396 9.443961 2.303933 19 6 0 1.347034 10.131585 3.171368 20 6 0 2.119879 9.440129 4.055791 21 6 0 2.621985 7.813804 6.505053 22 6 0 2.249859 7.098282 7.625130 23 6 0 1.780212 5.496556 9.376804 24 6 0 1.658578 6.838349 9.749277 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069388 6.441028 12.146909 27 6 0 0.701804 6.917129 13.391355 28 6 0 0.532259 8.290732 13.584710 29 6 0 0.734610 9.179572 12.524847 30 6 0 1.101633 8.693341 11.284920 31 6 0 0.152069 8.786248 14.868939 32 1 0 4.999119 8.114561 0.469851 33 1 0 4.645944 5.110883 3.316837 34 1 0 1.267084 6.266243 3.226289 35 1 0 -0.180099 9.936447 1.642545 36 1 0 2.637967 8.887359 6.627330 37 1 0 1.614066 4.623521 9.985538 38 1 0 1.201880 5.376797 12.016265 39 1 0 0.546997 6.233939 14.213250 40 1 0 0.602796 10.240439 12.678929 41 1 0 1.259902 9.370019 10.458570 42 1 0 4.745250 8.537399 5.020324 43 1 0 5.057015 6.840064 5.455604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061376 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443751 4.555198 0.964812 0.000000 6 N 6.844385 5.183652 5.417739 4.155315 4.673462 7 N 6.499662 5.211785 3.444938 4.008931 4.628675 8 N 5.327644 5.309043 3.604982 2.867283 3.621144 9 N 2.596559 7.624402 4.730261 4.191070 4.235416 10 N 9.324325 14.572517 11.555868 11.686223 11.591435 11 C 7.251181 5.110056 4.642766 4.574249 5.106139 12 C 5.598220 5.280072 4.839557 3.007007 3.667634 13 C 4.273582 5.769325 2.962028 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408634 1.950346 15 C 4.515061 3.609878 2.357350 2.456711 2.515620 16 C 5.021626 2.342412 3.625211 2.776889 2.478477 17 C 6.308379 1.345883 4.084860 4.159592 3.808994 18 C 7.042496 2.369018 3.624460 5.046845 4.811231 19 C 6.698346 3.614244 2.370423 4.869083 4.825962 20 C 5.531783 4.065520 1.370758 3.753574 3.869401 21 C 2.805792 5.808299 2.856881 2.389977 2.684932 22 C 1.767684 6.648090 4.167697 2.855954 2.967693 23 C 1.683940 8.378167 6.582271 4.419306 4.346302 24 C 2.555932 8.518776 6.050613 4.884166 4.850333 25 C 3.983919 9.739921 7.053200 6.339976 6.281830 26 C 4.668498 10.807991 8.402868 7.281489 7.189830 27 C 6.043543 11.980101 9.415935 8.618155 8.518558 28 C 6.746620 12.188974 9.271735 9.107838 9.025411 29 C 6.300378 11.259201 8.072053 8.381724 8.327966 30 C 4.995661 10.007304 6.871799 7.002018 6.964624 31 C 8.168895 13.495463 10.515167 10.530642 10.440652 32 H 8.279961 5.354385 5.189012 5.585651 6.052752 33 H 5.063365 5.665237 5.461221 2.689059 3.346024 34 H 4.731058 2.552091 4.517681 2.432074 1.978185 35 H 8.028242 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142714 7.646036 5.189883 5.071798 38 H 4.376776 10.838687 8.782632 7.122116 7.016982 39 H 6.727282 12.830901 10.437952 9.398328 9.282541 40 H 7.132944 11.617367 8.206398 9.012353 8.971451 41 H 4.948443 9.342717 5.934938 6.573760 6.569011 42 H 4.906927 6.217463 2.327463 3.293060 4.057093 43 H 3.944129 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970966 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799755 14.336607 13 C 3.584748 2.424092 1.438577 4.690168 12.118504 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621744 12.013105 16 C 4.128959 3.707501 3.435530 5.555870 12.865211 17 C 4.739476 4.269672 4.386699 6.596366 13.653340 18 C 5.442746 4.455820 4.869030 6.835580 13.626784 19 C 5.496149 3.992869 4.448829 6.124675 12.862966 20 C 4.920893 3.306764 3.458128 5.023966 12.074677 21 C 5.697209 4.539466 3.750746 2.372510 9.903793 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483335 7.956756 6.840790 2.298984 7.750850 24 C 8.862137 7.982521 7.015905 1.337236 6.839945 25 C 10.280803 9.280531 8.375348 2.432201 5.372172 26 C 11.296736 10.455783 9.466794 3.707313 4.818527 27 C 12.609023 11.668516 10.729080 4.845613 3.498969 28 C 12.992476 11.834469 11.018374 5.045460 2.586909 29 C 12.126353 10.815534 10.102162 4.204043 3.501724 30 C 10.758553 9.499745 8.753990 2.822806 4.819816 31 C 14.394060 13.180927 12.398160 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314732 33 H 2.145550 3.227011 2.126848 6.626834 14.082097 34 H 3.977157 4.111130 3.583502 5.762959 13.094668 35 H 6.245295 5.346590 5.871732 7.753986 14.288324 36 H 6.177095 4.664123 4.143041 2.547604 9.700062 37 H 9.221228 8.864562 7.693169 3.331043 7.686491 38 H 11.161212 10.527291 9.446379 4.062428 5.616076 39 H 13.418406 12.578638 11.588906 5.805577 3.479034 40 H 12.606878 11.148146 10.545000 4.840408 3.483190 41 H 10.143005 8.741467 8.103962 2.459253 5.636616 42 H 4.201460 2.488775 2.046042 4.767823 11.960936 43 H 4.001980 3.235301 2.078205 4.646494 11.916999 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706990 3.553291 2.558529 1.394249 17 C 4.464842 4.654803 4.681796 3.822807 2.388312 18 C 4.829429 5.421920 5.065573 4.349001 2.789473 19 C 4.705824 5.310037 4.400141 3.843200 2.413313 20 C 4.257867 4.454657 3.135557 2.574508 1.390433 21 C 5.586401 4.609422 2.504910 1.470089 2.418535 22 C 6.775696 5.522048 3.585308 2.558310 3.597329 23 C 8.810225 7.226372 5.645937 4.717364 5.816125 24 C 8.980096 7.635352 5.698168 4.777196 5.733535 25 C 10.333737 9.060110 7.016695 6.142638 7.003921 26 C 11.459233 10.042826 8.131856 7.273151 8.208384 27 C 12.714982 11.361650 9.365692 8.529209 9.400264 28 C 12.954631 11.784582 9.624469 8.810891 9.551335 29 C 11.976518 10.966117 8.708470 7.909772 8.544230 30 C 10.638506 9.595860 7.369716 6.539949 7.217710 31 C 14.323017 13.191638 10.995854 10.203600 10.903063 32 H 1.077182 3.124939 4.439164 5.192284 4.710314 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270104 3.491405 3.787466 2.786791 2.173575 35 H 5.594877 6.364034 6.135845 5.428994 3.869163 36 H 5.832935 5.199586 2.906645 2.184959 2.662870 37 H 9.652970 7.958314 6.555197 5.661019 6.775028 38 H 11.450496 9.888721 8.170391 7.317119 8.344230 39 H 13.592622 12.154204 10.243040 9.413918 10.328693 40 H 12.348769 11.493768 9.159887 8.402480 8.915605 41 H 9.914934 9.036215 6.734849 5.929259 6.484227 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672920 4.970162 4.255709 2.982605 22 C 4.477658 5.648433 6.065568 5.463700 4.270986 23 C 6.409066 7.601729 8.196467 7.757485 6.631766 24 C 6.519626 7.605294 7.969094 7.362836 6.276770 25 C 7.820444 8.817036 9.060651 8.394186 7.386407 26 C 8.935013 9.967868 10.305227 9.708637 8.692775 27 C 10.156702 11.126668 11.373079 10.732995 9.773905 28 C 10.394769 11.263637 11.339573 10.606144 9.728410 29 C 9.460374 10.265137 10.226473 9.421729 8.585556 30 C 8.139181 9.001243 9.030703 8.243694 7.338585 31 C 11.752279 12.573113 12.587745 11.835161 11.010177 32 H 4.711198 4.820896 5.014515 4.970342 4.786034 33 H 4.038454 5.139225 6.064689 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893363 2.680818 37 H 7.262560 8.460764 9.133942 8.766013 7.656204 38 H 8.974794 10.075864 10.551248 10.042971 8.984572 39 H 11.033685 12.027626 12.334364 11.736902 10.766968 40 H 9.877120 10.584391 10.405811 9.537267 8.792073 41 H 7.477812 8.271775 8.187983 7.327406 6.460654 42 H 4.063709 5.011431 5.099784 4.184249 2.939017 43 H 4.395956 5.620863 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010458 4.719320 3.011774 2.500730 1.397178 27 C 7.205017 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253064 2.785265 29 C 6.454876 5.534887 4.956618 3.746843 2.414286 30 C 5.092365 4.154118 3.784285 2.471717 1.397916 31 C 8.775004 7.728047 6.605790 5.681092 4.213312 32 H 6.493450 7.732353 9.825941 9.944631 11.274392 33 H 4.644019 5.315296 6.714489 7.299642 8.749060 34 H 3.870529 4.583442 6.219691 6.559722 7.924874 35 H 6.000106 7.053453 9.130948 8.871193 9.900862 36 H 1.080614 2.084953 4.448921 3.860596 4.914488 37 H 4.827793 3.478534 1.077196 2.227838 2.931297 38 H 6.191054 4.831545 2.704730 2.735678 2.158688 39 H 8.137435 6.859311 5.045371 4.639825 3.394118 40 H 6.934149 6.174694 5.898709 4.612131 3.394926 41 H 4.461767 3.764197 4.055200 2.659209 2.141463 42 H 2.690030 3.883690 6.084167 5.897229 7.090287 43 H 2.824692 3.557196 5.283773 5.475856 6.797073 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433712 13.669895 13.855808 12.831338 11.510478 33 H 9.619315 10.968805 11.509260 10.800010 9.427963 34 H 8.924522 10.201557 10.579953 9.758801 8.417821 35 H 11.140953 12.162589 12.076057 10.946875 9.806301 36 H 6.237847 7.306337 7.293498 6.203940 4.908269 37 H 2.876027 4.206239 5.250979 5.289531 4.302838 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288242 9.436571 9.547714 8.533199 7.248822 43 H 7.799613 9.052621 9.415956 8.609918 7.284271 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928815 4.153570 0.000000 34 H 11.964320 4.994228 3.572079 0.000000 35 H 13.280466 5.614158 7.027091 4.251232 0.000000 36 H 8.608950 6.639790 5.408614 4.507400 5.821526 37 H 6.581286 10.686171 7.341756 6.964652 10.052450 38 H 4.567735 12.459295 9.360146 8.835102 11.415530 39 H 2.664615 14.568430 11.695915 11.010580 13.124781 40 H 2.667203 13.149471 11.415260 10.275598 11.068293 41 H 4.584696 10.739293 8.978299 7.870156 8.950796 42 H 10.869887 4.577122 3.827890 4.524859 6.133987 43 H 10.791524 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589917 2.204806 0.000000 39 H 8.304154 4.648186 2.447511 0.000000 40 H 6.526453 6.310847 4.945001 4.290606 0.000000 41 H 4.100051 4.783140 4.286676 4.943769 2.473745 42 H 2.673122 7.055218 8.455061 10.365382 8.872119 43 H 3.378780 6.106329 7.748902 9.869347 9.142157 41 42 43 41 H 0.000000 42 H 6.512712 0.000000 43 H 6.771144 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356216 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709052037 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356930128 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2840. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2963 851. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2840. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2963 851. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000545 -0.000000142 -0.000000358 2 9 -0.000001733 0.000001591 0.000000694 3 9 0.000000238 -0.000000021 0.000000073 4 8 -0.000001137 0.000000024 -0.000000416 5 1 -0.000001229 0.000000380 -0.000000160 6 7 -0.000002128 -0.000000221 -0.000000981 7 7 -0.000001107 -0.000000322 -0.000000720 8 7 -0.000001157 -0.000000429 -0.000000803 9 7 0.000000597 -0.000000174 0.000000115 10 7 0.000003294 -0.000000415 0.000000924 11 6 -0.000001652 -0.000000195 -0.000000822 12 6 -0.000001790 -0.000000347 -0.000001009 13 6 -0.000000648 -0.000000516 -0.000000718 14 6 -0.000000641 -0.000000104 -0.000000236 15 6 -0.000000677 0.000000498 0.000000067 16 6 -0.000001225 0.000000794 0.000000211 17 6 -0.000001237 0.000001178 0.000000543 18 6 -0.000000736 0.000001217 0.000000750 19 6 -0.000000199 0.000000729 0.000000645 20 6 -0.000000220 0.000000443 0.000000243 21 6 -0.000000034 -0.000000129 -0.000000105 22 6 0.000000080 -0.000000109 -0.000000130 23 6 0.000000010 -0.000000193 -0.000000136 24 6 0.000000571 -0.000000203 0.000000041 25 6 0.000001183 -0.000000266 0.000000247 26 6 0.000001185 -0.000000321 0.000000164 27 6 0.000001750 -0.000000378 0.000000343 28 6 0.000002276 -0.000000342 0.000000572 29 6 0.000002251 -0.000000268 0.000000633 30 6 0.000001714 -0.000000232 0.000000479 31 6 0.000002823 -0.000000373 0.000000802 32 1 -0.000001767 -0.000000114 -0.000000790 33 1 -0.000001962 -0.000000383 -0.000001088 34 1 -0.000001582 0.000000817 0.000000091 35 1 -0.000000782 0.000001549 0.000001019 36 1 0.000000378 -0.000000123 0.000000031 37 1 -0.000000110 -0.000000232 -0.000000230 38 1 0.000000785 -0.000000366 -0.000000015 39 1 0.000001742 -0.000000432 0.000000314 40 1 0.000002676 -0.000000240 0.000000839 41 1 0.000001693 -0.000000169 0.000000512 42 1 -0.000000240 -0.000000643 -0.000000650 43 1 -0.000000707 -0.000000820 -0.000000985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003294 RMS 0.000000947 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 131 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 DE= -1.50D-11 DEPred=-6.95D-12 R= 2.16D+00 Trust test= 2.16D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-4.62501717D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002700 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 -0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 0.00000 0.00000 2.91887 R19 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 -0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 -0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 -0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 -0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 -0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 -0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 -0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 -0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 -0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 -0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 -0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 -0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 -0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 -0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13431 D5 -2.85223 0.00000 0.00000 0.00000 0.00000 -2.85223 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09302 D46 -3.03093 0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90182 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 -0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00000 0.00000 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07769 0.00000 0.00000 0.00004 0.00004 -3.07765 D80 0.06458 0.00000 0.00000 0.00004 0.00004 0.06462 D81 0.07531 0.00000 0.00000 0.00004 0.00004 0.07536 D82 -3.06560 0.00000 0.00000 0.00004 0.00004 -3.06556 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 -0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.663934D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233964 5.336064 7.763112 2 9 0 -0.209397 7.358290 1.454097 3 9 0 3.029560 10.099840 4.840816 4 8 0 2.783122 5.893664 5.091162 5 1 0 1.838034 5.707575 5.036009 6 7 0 4.851963 6.240105 1.504170 7 7 0 4.808768 8.241228 2.550053 8 7 0 4.710838 7.232898 3.444445 9 7 0 1.916307 7.709221 8.767770 10 7 0 -0.156709 9.187806 15.911228 11 6 0 4.895028 7.593322 1.406767 12 6 0 4.725914 6.052016 2.801497 13 6 0 4.463368 7.507974 4.834623 14 6 0 2.973940 7.286568 5.178663 15 6 0 2.074390 8.054483 4.161651 16 6 0 1.282075 7.344792 3.260260 17 6 0 0.549359 8.050818 2.323635 18 6 0 0.525412 9.443977 2.303928 19 6 0 1.347052 10.131595 3.171366 20 6 0 2.119889 9.440134 4.055791 21 6 0 2.621982 7.813804 6.505053 22 6 0 2.249852 7.098283 7.625129 23 6 0 1.780200 5.496557 9.376802 24 6 0 1.658573 6.838350 9.749277 25 6 0 1.271825 7.320941 11.080666 26 6 0 1.069434 6.441031 12.146921 27 6 0 0.701853 6.917131 13.391368 28 6 0 0.532261 8.290730 13.584713 29 6 0 0.734564 9.179567 12.524838 30 6 0 1.101586 8.693338 11.284910 31 6 0 0.152074 8.786245 14.868942 32 1 0 4.999128 8.114551 0.469855 33 1 0 4.645929 5.110873 3.316839 34 1 0 1.267078 6.266254 3.226283 35 1 0 -0.180077 9.936467 1.642537 36 1 0 2.637969 8.887359 6.627331 37 1 0 1.614047 4.623523 9.985536 38 1 0 1.201966 5.376804 12.016285 39 1 0 0.547084 6.233944 14.213273 40 1 0 0.602715 10.240431 12.678912 41 1 0 1.259819 9.370012 10.458551 42 1 0 4.745252 8.537388 5.020328 43 1 0 5.057007 6.840051 5.455608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061380 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780625 4.443752 4.555198 0.964812 0.000000 6 N 6.844383 5.183648 5.417741 4.155314 4.673462 7 N 6.499660 5.211783 3.444941 4.008931 4.628675 8 N 5.327642 5.309042 3.604984 2.867283 3.621144 9 N 2.596559 7.624408 4.730260 4.191070 4.235417 10 N 9.324324 14.572527 11.555870 11.686223 11.591437 11 C 7.251180 5.110053 4.642768 4.574248 5.106138 12 C 5.598217 5.280070 4.839558 3.007006 3.667634 13 C 4.273580 5.769324 2.962029 2.344149 3.189729 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515063 3.609878 2.357350 2.456711 2.515620 16 C 5.021629 2.342412 3.625211 2.776889 2.478478 17 C 6.308383 1.345883 4.084861 4.159593 3.808995 18 C 7.042499 2.369018 3.624460 5.046846 4.811231 19 C 6.698348 3.614244 2.370423 4.869083 4.825962 20 C 5.531785 4.065521 1.370758 3.753574 3.869401 21 C 2.805792 5.808301 2.856881 2.389977 2.684933 22 C 1.767684 6.648094 4.167697 2.855954 2.967694 23 C 1.683940 8.378174 6.582271 4.419305 4.346304 24 C 2.555932 8.518783 6.050613 4.884166 4.850335 25 C 3.983919 9.739930 7.053200 6.339976 6.281832 26 C 4.668497 10.808019 8.402866 7.281489 7.189839 27 C 6.043542 11.980127 9.415933 8.618155 8.518566 28 C 6.746619 12.188984 9.271737 9.107837 9.025412 29 C 6.300377 11.259193 8.072057 8.381724 8.327961 30 C 4.995661 10.007293 6.871803 7.002017 6.964617 31 C 8.168894 13.495473 10.515169 10.530642 10.440653 32 H 8.279959 5.354381 5.189015 5.585651 6.052752 33 H 5.063362 5.665234 5.461222 2.689058 3.346023 34 H 4.731061 2.552091 4.517681 2.432074 1.978186 35 H 8.028247 2.585220 4.534032 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142721 7.646036 5.189884 5.071800 38 H 4.376775 10.838729 8.782626 7.122116 7.016997 39 H 6.727282 12.830939 10.437949 9.398328 9.282553 40 H 7.132943 11.617346 8.206405 9.012353 8.971441 41 H 4.948443 9.342687 5.934945 6.573759 6.568998 42 H 4.906925 6.217461 2.327463 3.293061 4.057093 43 H 3.944126 6.634431 3.887768 2.489783 3.438074 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970964 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799753 14.336605 13 C 3.584748 2.424092 1.438577 4.690167 12.118503 14 C 4.257224 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621746 12.013109 16 C 4.128957 3.707500 3.435529 5.555874 12.865217 17 C 4.739473 4.269670 4.386697 6.596371 13.653350 18 C 5.442743 4.455819 4.869029 6.835585 13.626795 19 C 5.496148 3.992868 4.448829 6.124679 12.862975 20 C 4.920893 3.306765 3.458129 5.023968 12.074683 21 C 5.697208 4.539466 3.750746 2.372510 9.903794 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483333 7.956755 6.840788 2.298984 7.750849 24 C 8.862135 7.982519 7.015903 1.337236 6.839944 25 C 10.280801 9.280530 8.375346 2.432201 5.372172 26 C 11.296728 10.455774 9.466782 3.707312 4.818527 27 C 12.609015 11.668509 10.729070 4.845613 3.498969 28 C 12.992475 11.834469 11.018373 5.045460 2.586909 29 C 12.126357 10.815542 10.102169 4.204045 3.501724 30 C 10.758557 9.499754 8.753997 2.822808 4.819816 31 C 14.394059 13.180928 12.398159 6.441801 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314734 33 H 2.145550 3.227011 2.126848 6.626832 14.082093 34 H 3.977154 4.111128 3.583500 5.762962 13.094673 35 H 6.245292 5.346588 5.871730 7.753993 14.288338 36 H 6.177095 4.664123 4.143041 2.547604 9.700064 37 H 9.221226 8.864561 7.693167 3.331043 7.686487 38 H 11.161198 10.527274 9.446359 4.062425 5.616076 39 H 13.418395 12.578626 11.588891 5.805576 3.479034 40 H 12.606886 11.148160 10.545013 4.840411 3.483190 41 H 10.143015 8.741483 8.103978 2.459256 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960935 43 H 4.001980 3.235300 2.078205 4.646491 11.916996 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541412 1.559871 0.000000 16 C 4.068247 3.706988 3.553290 2.558529 1.394249 17 C 4.464839 4.654801 4.681795 3.822807 2.388312 18 C 4.829427 5.421918 5.065572 4.349001 2.789473 19 C 4.705824 5.310036 4.400141 3.843200 2.413313 20 C 4.257868 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504909 1.470089 2.418536 22 C 6.775696 5.522046 3.585307 2.558310 3.597331 23 C 8.810223 7.226369 5.645935 4.717364 5.816128 24 C 8.980094 7.635349 5.698165 4.777195 5.733537 25 C 10.333736 9.060107 7.016692 6.142638 7.003925 26 C 11.459226 10.042816 8.131842 7.273149 8.208393 27 C 12.714976 11.361641 9.365681 8.529208 9.400272 28 C 12.954631 11.784579 9.624467 8.810891 9.551339 29 C 11.976524 10.966122 8.708479 7.909775 8.544229 30 C 10.638512 9.595866 7.369726 6.539951 7.217708 31 C 14.323017 13.191636 10.995853 10.203600 10.903067 32 H 1.077182 3.124939 4.439164 5.192285 4.710314 33 H 3.142129 1.075976 2.843078 3.315959 3.998919 34 H 4.270102 3.491402 3.787465 2.786791 2.173575 35 H 5.594874 6.364032 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906645 2.184959 2.662871 37 H 9.652969 7.958312 6.555196 5.661019 6.775031 38 H 11.450482 9.888703 8.170367 7.317114 8.344242 39 H 13.592612 12.154191 10.243022 9.413916 10.328704 40 H 12.348780 11.493778 9.159903 8.402484 8.915600 41 H 9.914946 9.036227 6.734870 5.929263 6.484219 42 H 3.737849 3.331765 1.083346 2.174205 2.846757 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541752 4.672921 4.970163 4.255711 2.982605 22 C 4.477661 5.648437 6.065572 5.463702 4.270988 23 C 6.409071 7.601735 8.196473 7.757489 6.631768 24 C 6.519630 7.605300 7.969101 7.362841 6.276773 25 C 7.820449 8.817043 9.060659 8.394192 7.386410 26 C 8.935030 9.967890 10.305249 9.708652 8.692783 27 C 10.156718 11.126689 11.373101 10.733010 9.773913 28 C 10.394775 11.263645 11.339582 10.606152 9.728414 29 C 9.460369 10.265131 10.226469 9.421727 8.585557 30 C 8.139175 9.001235 9.030696 8.243691 7.338584 31 C 11.752285 12.573123 12.587755 11.835169 11.010182 32 H 4.711196 4.820893 5.014513 4.970341 4.786034 33 H 4.038453 5.139223 6.064688 6.009276 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844021 3.893364 2.680818 37 H 7.262565 8.460770 9.133948 8.766017 7.656207 38 H 8.974819 10.075897 10.551280 10.042992 8.984581 39 H 11.033707 12.027656 12.334394 11.736922 10.766978 40 H 9.877108 10.584375 10.405797 9.537259 8.792071 41 H 7.477794 8.271752 8.187961 7.327392 6.460648 42 H 4.063708 5.011429 5.099783 4.184247 2.939016 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547542 1.468014 0.000000 26 C 6.010456 4.719319 3.011774 2.500729 1.397178 27 C 7.205016 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203005 4.253064 2.785264 29 C 6.454879 5.534888 4.956617 3.746843 2.414286 30 C 5.092368 4.154119 3.784283 2.471717 1.397916 31 C 8.775005 7.728047 6.605788 5.681092 4.213312 32 H 6.493450 7.732352 9.825940 9.944630 11.274392 33 H 4.644018 5.315294 6.714485 7.299639 8.749056 34 H 3.870530 4.583444 6.219695 6.559726 7.924879 35 H 6.000108 7.053457 9.130956 8.871201 9.900872 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931295 38 H 6.191049 4.831542 2.704730 2.735677 2.158687 39 H 8.137432 6.859310 5.045370 4.639825 3.394118 40 H 6.934154 6.174696 5.898707 4.612131 3.394926 41 H 4.461772 3.764199 4.055198 2.659209 2.141463 42 H 2.690030 3.883689 6.084164 5.897226 7.090284 43 H 2.824691 3.557194 5.283768 5.475851 6.797068 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433706 13.669890 13.855808 12.831344 11.510484 33 H 9.619303 10.968794 11.509256 10.800014 9.427967 34 H 8.924539 10.201572 10.579958 9.758795 8.417814 35 H 11.140980 12.162616 12.076069 10.946869 9.806293 36 H 6.237844 7.306336 7.293499 6.203944 4.908274 37 H 2.876026 4.206237 5.250975 5.289526 4.302834 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400257 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288226 9.436558 9.547713 8.533211 7.248835 43 H 7.799592 9.052602 9.415951 8.609928 7.284284 31 32 33 34 35 31 C 0.000000 32 H 15.207854 0.000000 33 H 12.928812 4.153570 0.000000 34 H 11.964326 4.994226 3.572077 0.000000 35 H 13.280479 5.614155 7.027089 4.251232 0.000000 36 H 8.608952 6.639790 5.408614 4.507400 5.821528 37 H 6.581282 10.686170 7.341753 6.964657 10.052457 38 H 4.567735 12.459283 9.360126 8.835128 11.415569 39 H 2.664615 14.568422 11.695900 11.010603 13.124818 40 H 2.667203 13.149482 11.415268 10.275585 11.068276 41 H 4.584696 10.739304 8.978310 7.870137 8.950769 42 H 10.869886 4.577122 3.827890 4.524858 6.133985 43 H 10.791520 5.146400 2.780894 4.434263 7.180136 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589911 2.204810 0.000000 39 H 8.304151 4.648185 2.447511 0.000000 40 H 6.526461 6.310842 4.945002 4.290606 0.000000 41 H 4.100060 4.783135 4.286676 4.943769 2.473746 42 H 2.673122 7.055216 8.455033 10.365361 8.872140 43 H 3.378780 6.106326 7.748866 9.869319 9.142178 41 42 43 41 H 0.000000 42 H 6.512739 0.000000 43 H 6.771173 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356219 0.0584773 0.0557155 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708234640 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356112717 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3072. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3379 1150. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3072. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3194 998. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000524 -0.000000136 -0.000000304 2 9 -0.000001740 0.000001569 0.000000680 3 9 0.000000288 -0.000000011 0.000000101 4 8 -0.000001159 0.000000039 -0.000000424 5 1 -0.000001231 0.000000361 -0.000000157 6 7 -0.000002102 -0.000000190 -0.000001016 7 7 -0.000001083 -0.000000345 -0.000000708 8 7 -0.000001188 -0.000000413 -0.000000838 9 7 0.000000611 -0.000000159 0.000000076 10 7 0.000003291 -0.000000416 0.000000920 11 6 -0.000001680 -0.000000218 -0.000000832 12 6 -0.000001784 -0.000000332 -0.000000971 13 6 -0.000000672 -0.000000528 -0.000000700 14 6 -0.000000621 0.000000003 -0.000000333 15 6 -0.000000657 0.000000322 0.000000123 16 6 -0.000001162 0.000000822 0.000000255 17 6 -0.000001220 0.000001212 0.000000562 18 6 -0.000000751 0.000001211 0.000000754 19 6 -0.000000270 0.000000844 0.000000556 20 6 -0.000000241 0.000000370 0.000000262 21 6 -0.000000055 -0.000000089 -0.000000111 22 6 0.000000016 -0.000000150 -0.000000069 23 6 0.000000019 -0.000000217 -0.000000200 24 6 0.000000624 -0.000000214 0.000000055 25 6 0.000001157 -0.000000249 0.000000226 26 6 0.000001181 -0.000000344 0.000000184 27 6 0.000001708 -0.000000365 0.000000358 28 6 0.000002267 -0.000000339 0.000000608 29 6 0.000002275 -0.000000266 0.000000669 30 6 0.000001719 -0.000000219 0.000000468 31 6 0.000002847 -0.000000391 0.000000748 32 1 -0.000001769 -0.000000117 -0.000000786 33 1 -0.000001959 -0.000000380 -0.000001094 34 1 -0.000001582 0.000000821 0.000000092 35 1 -0.000000766 0.000001538 0.000001043 36 1 0.000000366 -0.000000133 0.000000035 37 1 -0.000000110 -0.000000223 -0.000000248 38 1 0.000000759 -0.000000356 -0.000000008 39 1 0.000001734 -0.000000431 0.000000297 40 1 0.000002690 -0.000000240 0.000000835 41 1 0.000001714 -0.000000167 0.000000523 42 1 -0.000000238 -0.000000656 -0.000000656 43 1 -0.000000702 -0.000000818 -0.000000976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003291 RMS 0.000000947 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 0.000000016 Search for a local minimum. Step number 132 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= 6.82D-12 DEPred=-4.66D-12 R=-1.46D+00 Trust test=-1.46D+00 RLast= 8.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-6.09875172D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003207 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91887 -0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 -0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 -0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 -0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 -0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 -0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 -0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85223 -0.00000 0.00000 -0.00000 -0.00000 -2.85223 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09302 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90182 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00001 -0.00001 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07765 -0.00000 0.00000 -0.00005 -0.00005 -3.07770 D80 0.06462 -0.00000 0.00000 -0.00005 -0.00005 0.06457 D81 0.07536 -0.00000 0.00000 -0.00005 -0.00005 0.07530 D82 -3.06556 -0.00000 0.00000 -0.00005 -0.00005 -3.06561 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00001 -0.00001 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 -0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 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=-6.527141D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233982 5.336064 7.763116 2 9 0 -0.209404 7.358266 1.454108 3 9 0 3.029547 10.099841 4.840812 4 8 0 2.783138 5.893664 5.091164 5 1 0 1.838051 5.707568 5.036014 6 7 0 4.851968 6.240117 1.504166 7 7 0 4.808760 8.241241 2.550049 8 7 0 4.710840 7.232910 3.444441 9 7 0 1.916311 7.709220 8.767770 10 7 0 -0.156717 9.187811 15.911223 11 6 0 4.895023 7.593334 1.406763 12 6 0 4.725924 6.052028 2.801494 13 6 0 4.463371 7.507986 4.834620 14 6 0 2.973946 7.286569 5.178664 15 6 0 2.074388 8.054477 4.161653 16 6 0 1.282075 7.344779 3.260266 17 6 0 0.549350 8.050799 2.323643 18 6 0 0.525393 9.443959 2.303935 19 6 0 1.347031 10.131583 3.171369 20 6 0 2.119877 9.440128 4.055791 21 6 0 2.621986 7.813804 6.505054 22 6 0 2.249860 7.098282 7.625131 23 6 0 1.780214 5.496556 9.376804 24 6 0 1.658579 6.838349 9.749278 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069379 6.441027 12.146907 27 6 0 0.701795 6.917129 13.391353 28 6 0 0.532258 8.290733 13.584710 29 6 0 0.734618 9.179573 12.524849 30 6 0 1.101642 8.693342 11.284922 31 6 0 0.152068 8.786248 14.868938 32 1 0 4.999117 8.114563 0.469850 33 1 0 4.645947 5.110885 3.316837 34 1 0 1.267085 6.266241 3.226291 35 1 0 -0.180103 9.936443 1.642547 36 1 0 2.637967 8.887360 6.627330 37 1 0 1.614069 4.623521 9.985539 38 1 0 1.201864 5.376796 12.016261 39 1 0 0.546981 6.233938 14.213246 40 1 0 0.602811 10.240441 12.678932 41 1 0 1.259918 9.370020 10.458573 42 1 0 4.745250 8.537401 5.020324 43 1 0 5.057017 6.840066 5.455604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061375 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443751 4.555198 0.964812 0.000000 6 N 6.844386 5.183653 5.417739 4.155315 4.673462 7 N 6.499662 5.211785 3.444937 4.008931 4.628675 8 N 5.327645 5.309044 3.604982 2.867283 3.621144 9 N 2.596559 7.624401 4.730261 4.191070 4.235415 10 N 9.324326 14.572514 11.555868 11.686223 11.591435 11 C 7.251181 5.110056 4.642765 4.574249 5.106138 12 C 5.598221 5.280073 4.839557 3.007007 3.667634 13 C 4.273583 5.769325 2.962028 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408634 1.950346 15 C 4.515061 3.609878 2.357350 2.456711 2.515620 16 C 5.021625 2.342412 3.625211 2.776889 2.478477 17 C 6.308378 1.345883 4.084860 4.159592 3.808994 18 C 7.042495 2.369018 3.624460 5.046845 4.811230 19 C 6.698345 3.614244 2.370423 4.869083 4.825962 20 C 5.531783 4.065520 1.370758 3.753574 3.869401 21 C 2.805792 5.808299 2.856881 2.389977 2.684932 22 C 1.767684 6.648089 4.167697 2.855954 2.967693 23 C 1.683940 8.378165 6.582271 4.419306 4.346301 24 C 2.555932 8.518774 6.050613 4.884166 4.850333 25 C 3.983919 9.739919 7.053200 6.339976 6.281830 26 C 4.668498 10.807986 8.402869 7.281489 7.189828 27 C 6.043543 11.980095 9.415935 8.618155 8.518556 28 C 6.746620 12.188972 9.271735 9.107838 9.025411 29 C 6.300378 11.259203 8.072052 8.381724 8.327967 30 C 4.995661 10.007306 6.871798 7.002018 6.964625 31 C 8.168895 13.495460 10.515166 10.530642 10.440652 32 H 8.279961 5.354385 5.189012 5.585651 6.052752 33 H 5.063366 5.665237 5.461221 2.689059 3.346024 34 H 4.731057 2.552091 4.517681 2.432074 1.978185 35 H 8.028241 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142712 7.646037 5.189883 5.071797 38 H 4.376776 10.838679 8.782633 7.122116 7.016979 39 H 6.727283 12.830893 10.437953 9.398327 9.282539 40 H 7.132944 11.617371 8.206397 9.012354 8.971452 41 H 4.948444 9.342722 5.934936 6.573761 6.569014 42 H 4.906927 6.217463 2.327462 3.293060 4.057093 43 H 3.944130 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970966 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799755 14.336608 13 C 3.584748 2.424092 1.438577 4.690169 12.118505 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621743 12.013104 16 C 4.128959 3.707501 3.435530 5.555869 12.865209 17 C 4.739476 4.269672 4.386699 6.596365 13.653338 18 C 5.442746 4.455821 4.869031 6.835579 13.626782 19 C 5.496149 3.992869 4.448830 6.124674 12.862964 20 C 4.920893 3.306763 3.458128 5.023966 12.074676 21 C 5.697209 4.539466 3.750746 2.372510 9.903792 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483336 7.956757 6.840791 2.298984 7.750851 24 C 8.862137 7.982521 7.015906 1.337236 6.839945 25 C 10.280803 9.280531 8.375349 2.432201 5.372172 26 C 11.296738 10.455785 9.466796 3.707313 4.818527 27 C 12.609024 11.668518 10.729082 4.845613 3.498969 28 C 12.992477 11.834469 11.018374 5.045460 2.586909 29 C 12.126353 10.815533 10.102160 4.204043 3.501724 30 C 10.758552 9.499744 8.753988 2.822806 4.819816 31 C 14.394060 13.180927 12.398160 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314732 33 H 2.145550 3.227011 2.126848 6.626835 14.082097 34 H 3.977158 4.111130 3.583502 5.762958 13.094666 35 H 6.245295 5.346590 5.871732 7.753985 14.288321 36 H 6.177095 4.664122 4.143041 2.547604 9.700062 37 H 9.221228 8.864562 7.693169 3.331043 7.686492 38 H 11.161215 10.527294 9.446383 4.062429 5.616076 39 H 13.418408 12.578640 11.588909 5.805577 3.479034 40 H 12.606876 11.148143 10.544997 4.840408 3.483190 41 H 10.143004 8.741464 8.103959 2.459252 5.636616 42 H 4.201460 2.488775 2.046042 4.767823 11.960936 43 H 4.001980 3.235301 2.078205 4.646494 11.917000 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068249 3.706990 3.553291 2.558529 1.394249 17 C 4.464842 4.654804 4.681796 3.822807 2.388312 18 C 4.829430 5.421920 5.065573 4.349001 2.789473 19 C 4.705824 5.310037 4.400141 3.843200 2.413313 20 C 4.257867 4.454657 3.135557 2.574508 1.390433 21 C 5.586401 4.609422 2.504910 1.470089 2.418535 22 C 6.775696 5.522048 3.585308 2.558310 3.597329 23 C 8.810225 7.226373 5.645938 4.717364 5.816124 24 C 8.980096 7.635352 5.698169 4.777196 5.733534 25 C 10.333737 9.060110 7.016695 6.142638 7.003921 26 C 11.459235 10.042828 8.131859 7.273151 8.208383 27 C 12.714983 11.361652 9.365695 8.529209 9.400262 28 C 12.954631 11.784582 9.624469 8.810890 9.551334 29 C 11.976517 10.966116 8.708469 7.909772 8.544231 30 C 10.638505 9.595859 7.369714 6.539948 7.217711 31 C 14.323017 13.191639 10.995855 10.203600 10.903062 32 H 1.077182 3.124939 4.439164 5.192284 4.710314 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270105 3.491405 3.787466 2.786791 2.173575 35 H 5.594877 6.364035 6.135845 5.428994 3.869163 36 H 5.832934 5.199586 2.906645 2.184959 2.662870 37 H 9.652971 7.958315 6.555198 5.661019 6.775028 38 H 11.450498 9.888724 8.170395 7.317120 8.344228 39 H 13.592624 12.154207 10.243043 9.413919 10.328691 40 H 12.348767 11.493766 9.159884 8.402480 8.915606 41 H 9.914932 9.036213 6.734845 5.929258 6.484229 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541750 4.672919 4.970161 4.255709 2.982604 22 C 4.477657 5.648432 6.065567 5.463699 4.270986 23 C 6.409065 7.601728 8.196465 7.757484 6.631765 24 C 6.519624 7.605292 7.969093 7.362835 6.276770 25 C 7.820442 8.817034 9.060649 8.394184 7.386406 26 C 8.935010 9.967864 10.305223 9.708634 8.692774 27 C 10.156699 11.126663 11.373074 10.732992 9.773904 28 C 10.394768 11.263635 11.339571 10.606142 9.728409 29 C 9.460375 10.265138 10.226474 9.421729 8.585556 30 C 8.139182 9.001244 9.030704 8.243695 7.338585 31 C 11.752277 12.573112 12.587742 11.835159 11.010176 32 H 4.711198 4.820896 5.014515 4.970342 4.786033 33 H 4.038455 5.139225 6.064690 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893363 2.680818 37 H 7.262559 8.460763 9.133941 8.766012 7.656204 38 H 8.974789 10.075857 10.551242 10.042967 8.984570 39 H 11.033681 12.027620 12.334358 11.736898 10.766966 40 H 9.877122 10.584394 10.405813 9.537268 8.792073 41 H 7.477816 8.271780 8.187987 7.327409 6.460655 42 H 4.063709 5.011431 5.099785 4.184249 2.939017 43 H 4.395956 5.620863 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719320 3.011774 2.500730 1.397178 27 C 7.205017 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253065 2.785265 29 C 6.454876 5.534887 4.956619 3.746843 2.414286 30 C 5.092364 4.154118 3.784285 2.471717 1.397916 31 C 8.775004 7.728047 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825941 9.944631 11.274392 33 H 4.644020 5.315296 6.714490 7.299643 8.749060 34 H 3.870529 4.583441 6.219689 6.559721 7.924873 35 H 6.000106 7.053452 9.130946 8.871191 9.900860 36 H 1.080614 2.084953 4.448921 3.860596 4.914488 37 H 4.827792 3.478534 1.077196 2.227838 2.931297 38 H 6.191055 4.831546 2.704729 2.735679 2.158688 39 H 8.137435 6.859311 5.045371 4.639825 3.394118 40 H 6.934148 6.174694 5.898709 4.612131 3.394926 41 H 4.461766 3.764196 4.055201 2.659209 2.141463 42 H 2.690031 3.883690 6.084168 5.897230 7.090287 43 H 2.824692 3.557197 5.283774 5.475857 6.797074 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433713 13.669896 13.855807 12.831336 11.510477 33 H 9.619317 10.968807 11.509261 10.800010 9.427963 34 H 8.924519 10.201553 10.579952 9.758802 8.417822 35 H 11.140948 12.162584 12.076054 10.946875 9.806303 36 H 6.237847 7.306338 7.293497 6.203939 4.908268 37 H 2.876027 4.206239 5.250980 5.289531 4.302839 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288245 9.436574 9.547714 8.533197 7.248820 43 H 7.799617 9.052624 9.415957 8.609916 7.284269 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928816 4.153570 0.000000 34 H 11.964319 4.994229 3.572080 0.000000 35 H 13.280464 5.614159 7.027091 4.251232 0.000000 36 H 8.608950 6.639789 5.408614 4.507399 5.821526 37 H 6.581286 10.686171 7.341757 6.964651 10.052448 38 H 4.567735 12.459297 9.360149 8.835097 11.415522 39 H 2.664615 14.568431 11.695918 11.010576 13.124773 40 H 2.667203 13.149469 11.415258 10.275600 11.068296 41 H 4.584696 10.739291 8.978297 7.870159 8.950800 42 H 10.869887 4.577122 3.827890 4.524860 6.133987 43 H 10.791525 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589918 2.204806 0.000000 39 H 8.304155 4.648186 2.447511 0.000000 40 H 6.526452 6.310848 4.945001 4.290606 0.000000 41 H 4.100049 4.783141 4.286676 4.943769 2.473745 42 H 2.673122 7.055218 8.455066 10.365386 8.872115 43 H 3.378780 6.106330 7.748909 9.869352 9.142154 41 42 43 41 H 0.000000 42 H 6.512707 0.000000 43 H 6.771139 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356216 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709232464 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357110557 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= 0.000047 -0.000027 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3207. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1692 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3207. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 1692 219. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000545 -0.000000148 -0.000000356 2 9 -0.000001731 0.000001594 0.000000698 3 9 0.000000234 -0.000000023 0.000000070 4 8 -0.000001134 0.000000024 -0.000000415 5 1 -0.000001230 0.000000381 -0.000000161 6 7 -0.000002128 -0.000000224 -0.000000980 7 7 -0.000001105 -0.000000324 -0.000000721 8 7 -0.000001161 -0.000000429 -0.000000797 9 7 0.000000600 -0.000000176 0.000000109 10 7 0.000003294 -0.000000415 0.000000924 11 6 -0.000001652 -0.000000193 -0.000000822 12 6 -0.000001790 -0.000000345 -0.000001014 13 6 -0.000000648 -0.000000518 -0.000000719 14 6 -0.000000642 -0.000000104 -0.000000229 15 6 -0.000000683 0.000000504 0.000000056 16 6 -0.000001224 0.000000797 0.000000213 17 6 -0.000001237 0.000001177 0.000000540 18 6 -0.000000738 0.000001206 0.000000748 19 6 -0.000000203 0.000000743 0.000000640 20 6 -0.000000207 0.000000434 0.000000256 21 6 -0.000000031 -0.000000133 -0.000000106 22 6 0.000000079 -0.000000099 -0.000000125 23 6 0.000000008 -0.000000192 -0.000000139 24 6 0.000000566 -0.000000204 0.000000041 25 6 0.000001186 -0.000000266 0.000000247 26 6 0.000001187 -0.000000320 0.000000164 27 6 0.000001752 -0.000000378 0.000000345 28 6 0.000002276 -0.000000342 0.000000574 29 6 0.000002249 -0.000000267 0.000000633 30 6 0.000001712 -0.000000230 0.000000479 31 6 0.000002823 -0.000000373 0.000000800 32 1 -0.000001767 -0.000000115 -0.000000791 33 1 -0.000001963 -0.000000383 -0.000001088 34 1 -0.000001583 0.000000818 0.000000090 35 1 -0.000000780 0.000001550 0.000001020 36 1 0.000000378 -0.000000123 0.000000032 37 1 -0.000000110 -0.000000233 -0.000000228 38 1 0.000000785 -0.000000367 -0.000000015 39 1 0.000001743 -0.000000432 0.000000313 40 1 0.000002675 -0.000000241 0.000000838 41 1 0.000001692 -0.000000169 0.000000511 42 1 -0.000000241 -0.000000643 -0.000000650 43 1 -0.000000706 -0.000000819 -0.000000984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003294 RMS 0.000000947 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 0.000000016 Search for a local minimum. Step number 133 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= -1.32D-11 DEPred=-6.53D-12 R= 2.02D+00 Trust test= 2.02D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-6.08249290D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003171 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 -0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 0.00000 0.00000 2.91887 R19 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 -0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 -0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 -0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 -0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 -0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 -0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 -0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 -0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 -0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 -0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 -0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 -0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 -0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 -0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13431 D5 -2.85223 0.00000 0.00000 0.00000 0.00000 -2.85223 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09302 D46 -3.03093 0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90182 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08543 D59 3.13766 -0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00001 0.00001 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07770 0.00000 0.00000 0.00005 0.00005 -3.07765 D80 0.06457 0.00000 0.00000 0.00005 0.00005 0.06462 D81 0.07530 0.00000 0.00000 0.00005 0.00005 0.07536 D82 -3.06561 0.00000 0.00000 0.00005 0.00005 -3.06556 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00001 0.00001 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-6.399501D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233964 5.336064 7.763112 2 9 0 -0.209397 7.358290 1.454097 3 9 0 3.029559 10.099841 4.840816 4 8 0 2.783122 5.893664 5.091162 5 1 0 1.838035 5.707575 5.036009 6 7 0 4.851963 6.240105 1.504170 7 7 0 4.808768 8.241228 2.550053 8 7 0 4.710838 7.232898 3.444445 9 7 0 1.916307 7.709221 8.767770 10 7 0 -0.156709 9.187806 15.911228 11 6 0 4.895028 7.593322 1.406767 12 6 0 4.725915 6.052016 2.801497 13 6 0 4.463368 7.507974 4.834623 14 6 0 2.973940 7.286568 5.178663 15 6 0 2.074390 8.054483 4.161651 16 6 0 1.282076 7.344791 3.260260 17 6 0 0.549359 8.050817 2.323635 18 6 0 0.525412 9.443977 2.303928 19 6 0 1.347051 10.131595 3.171366 20 6 0 2.119889 9.440134 4.055791 21 6 0 2.621982 7.813804 6.505053 22 6 0 2.249852 7.098283 7.625129 23 6 0 1.780200 5.496557 9.376802 24 6 0 1.658573 6.838350 9.749277 25 6 0 1.271825 7.320941 11.080666 26 6 0 1.069433 6.441031 12.146921 27 6 0 0.701852 6.917131 13.391368 28 6 0 0.532261 8.290730 13.584713 29 6 0 0.734565 9.179567 12.524838 30 6 0 1.101587 8.693338 11.284910 31 6 0 0.152074 8.786245 14.868942 32 1 0 4.999128 8.114551 0.469855 33 1 0 4.645929 5.110873 3.316839 34 1 0 1.267079 6.266254 3.226283 35 1 0 -0.180078 9.936467 1.642537 36 1 0 2.637969 8.887359 6.627331 37 1 0 1.614047 4.623523 9.985536 38 1 0 1.201965 5.376804 12.016285 39 1 0 0.547083 6.233944 14.213272 40 1 0 0.602716 10.240431 12.678912 41 1 0 1.259820 9.370012 10.458551 42 1 0 4.745252 8.537388 5.020328 43 1 0 5.057007 6.840051 5.455608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061380 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780625 4.443752 4.555198 0.964812 0.000000 6 N 6.844383 5.183648 5.417741 4.155314 4.673461 7 N 6.499660 5.211783 3.444941 4.008931 4.628675 8 N 5.327642 5.309042 3.604984 2.867283 3.621144 9 N 2.596559 7.624408 4.730260 4.191070 4.235417 10 N 9.324324 14.572527 11.555870 11.686223 11.591437 11 C 7.251180 5.110052 4.642768 4.574248 5.106138 12 C 5.598217 5.280070 4.839558 3.007006 3.667633 13 C 4.273580 5.769324 2.962029 2.344149 3.189729 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515063 3.609878 2.357350 2.456711 2.515620 16 C 5.021629 2.342412 3.625211 2.776889 2.478478 17 C 6.308383 1.345883 4.084861 4.159593 3.808995 18 C 7.042499 2.369018 3.624460 5.046846 4.811231 19 C 6.698348 3.614244 2.370423 4.869083 4.825962 20 C 5.531785 4.065521 1.370758 3.753574 3.869401 21 C 2.805792 5.808301 2.856881 2.389977 2.684933 22 C 1.767684 6.648094 4.167697 2.855954 2.967694 23 C 1.683940 8.378174 6.582271 4.419305 4.346304 24 C 2.555932 8.518783 6.050613 4.884166 4.850335 25 C 3.983919 9.739930 7.053200 6.339976 6.281832 26 C 4.668497 10.808018 8.402866 7.281489 7.189839 27 C 6.043542 11.980127 9.415933 8.618155 8.518566 28 C 6.746619 12.188984 9.271737 9.107837 9.025412 29 C 6.300377 11.259193 8.072057 8.381724 8.327961 30 C 4.995661 10.007293 6.871803 7.002018 6.964618 31 C 8.168894 13.495473 10.515169 10.530642 10.440653 32 H 8.279959 5.354381 5.189015 5.585651 6.052752 33 H 5.063362 5.665234 5.461222 2.689058 3.346023 34 H 4.731061 2.552091 4.517681 2.432074 1.978186 35 H 8.028247 2.585220 4.534033 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142721 7.646036 5.189884 5.071800 38 H 4.376775 10.838729 8.782626 7.122116 7.016997 39 H 6.727282 12.830938 10.437949 9.398328 9.282553 40 H 7.132943 11.617346 8.206405 9.012353 8.971442 41 H 4.948443 9.342688 5.934945 6.573759 6.568998 42 H 4.906925 6.217461 2.327463 3.293061 4.057093 43 H 3.944126 6.634431 3.887768 2.489783 3.438074 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970964 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799753 14.336605 13 C 3.584748 2.424092 1.438577 4.690167 12.118503 14 C 4.257224 3.344781 2.455037 3.765490 11.340353 15 C 4.250774 3.179456 2.853111 4.621746 12.013109 16 C 4.128956 3.707499 3.435529 5.555874 12.865217 17 C 4.739473 4.269670 4.386697 6.596371 13.653350 18 C 5.442743 4.455819 4.869029 6.835585 13.626795 19 C 5.496148 3.992868 4.448829 6.124679 12.862975 20 C 4.920893 3.306764 3.458129 5.023968 12.074683 21 C 5.697208 4.539466 3.750746 2.372510 9.903794 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483333 7.956755 6.840788 2.298984 7.750849 24 C 8.862135 7.982519 7.015903 1.337236 6.839944 25 C 10.280801 9.280530 8.375346 2.432201 5.372172 26 C 11.296728 10.455774 9.466782 3.707312 4.818527 27 C 12.609015 11.668509 10.729070 4.845613 3.498969 28 C 12.992475 11.834469 11.018373 5.045460 2.586909 29 C 12.126357 10.815542 10.102169 4.204045 3.501724 30 C 10.758557 9.499754 8.753997 2.822808 4.819816 31 C 14.394059 13.180928 12.398159 6.441801 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314734 33 H 2.145550 3.227011 2.126848 6.626832 14.082093 34 H 3.977154 4.111128 3.583500 5.762962 13.094673 35 H 6.245292 5.346588 5.871730 7.753993 14.288338 36 H 6.177095 4.664123 4.143041 2.547604 9.700064 37 H 9.221226 8.864561 7.693167 3.331043 7.686487 38 H 11.161198 10.527274 9.446360 4.062425 5.616076 39 H 13.418395 12.578626 11.588891 5.805576 3.479034 40 H 12.606886 11.148160 10.545013 4.840411 3.483190 41 H 10.143015 8.741483 8.103978 2.459256 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960935 43 H 4.001980 3.235300 2.078205 4.646491 11.916996 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541412 1.559871 0.000000 16 C 4.068246 3.706988 3.553290 2.558529 1.394249 17 C 4.464839 4.654801 4.681795 3.822807 2.388312 18 C 4.829427 5.421918 5.065572 4.349001 2.789473 19 C 4.705824 5.310036 4.400141 3.843200 2.413313 20 C 4.257868 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504909 1.470089 2.418536 22 C 6.775696 5.522046 3.585307 2.558310 3.597331 23 C 8.810223 7.226369 5.645935 4.717364 5.816128 24 C 8.980094 7.635349 5.698165 4.777195 5.733537 25 C 10.333736 9.060107 7.016692 6.142638 7.003925 26 C 11.459226 10.042816 8.131842 7.273149 8.208393 27 C 12.714976 11.361641 9.365681 8.529208 9.400272 28 C 12.954631 11.784579 9.624467 8.810891 9.551339 29 C 11.976524 10.966122 8.708479 7.909775 8.544229 30 C 10.638512 9.595865 7.369726 6.539951 7.217708 31 C 14.323017 13.191636 10.995853 10.203600 10.903067 32 H 1.077182 3.124939 4.439164 5.192285 4.710314 33 H 3.142129 1.075976 2.843078 3.315959 3.998919 34 H 4.270102 3.491402 3.787465 2.786791 2.173575 35 H 5.594874 6.364032 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906645 2.184959 2.662871 37 H 9.652969 7.958312 6.555196 5.661019 6.775031 38 H 11.450482 9.888703 8.170367 7.317114 8.344242 39 H 13.592612 12.154191 10.243022 9.413916 10.328704 40 H 12.348780 11.493777 9.159903 8.402484 8.915601 41 H 9.914946 9.036227 6.734869 5.929263 6.484219 42 H 3.737849 3.331765 1.083346 2.174205 2.846757 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541752 4.672921 4.970163 4.255711 2.982605 22 C 4.477661 5.648437 6.065572 5.463702 4.270988 23 C 6.409071 7.601735 8.196473 7.757489 6.631768 24 C 6.519630 7.605300 7.969101 7.362841 6.276773 25 C 7.820449 8.817043 9.060659 8.394192 7.386410 26 C 8.935030 9.967890 10.305249 9.708652 8.692783 27 C 10.156717 11.126689 11.373100 10.733010 9.773913 28 C 10.394775 11.263645 11.339582 10.606152 9.728414 29 C 9.460369 10.265131 10.226469 9.421727 8.585557 30 C 8.139175 9.001235 9.030697 8.243691 7.338584 31 C 11.752285 12.573123 12.587755 11.835169 11.010182 32 H 4.711196 4.820893 5.014512 4.970341 4.786034 33 H 4.038453 5.139223 6.064688 6.009276 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856325 4.844021 3.893365 2.680818 37 H 7.262565 8.460770 9.133948 8.766017 7.656207 38 H 8.974818 10.075897 10.551279 10.042991 8.984581 39 H 11.033707 12.027656 12.334394 11.736922 10.766978 40 H 9.877108 10.584376 10.405797 9.537259 8.792071 41 H 7.477795 8.271752 8.187961 7.327393 6.460648 42 H 4.063708 5.011429 5.099783 4.184247 2.939016 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547542 1.468014 0.000000 26 C 6.010456 4.719319 3.011773 2.500729 1.397178 27 C 7.205016 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203005 4.253064 2.785264 29 C 6.454879 5.534888 4.956617 3.746843 2.414286 30 C 5.092368 4.154119 3.784283 2.471717 1.397916 31 C 8.775005 7.728047 6.605788 5.681092 4.213312 32 H 6.493450 7.732352 9.825940 9.944630 11.274391 33 H 4.644018 5.315294 6.714485 7.299639 8.749056 34 H 3.870530 4.583444 6.219695 6.559726 7.924879 35 H 6.000108 7.053457 9.130955 8.871201 9.900872 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931295 38 H 6.191049 4.831542 2.704730 2.735677 2.158687 39 H 8.137432 6.859310 5.045370 4.639825 3.394118 40 H 6.934154 6.174696 5.898707 4.612131 3.394926 41 H 4.461772 3.764199 4.055198 2.659209 2.141463 42 H 2.690030 3.883689 6.084164 5.897226 7.090284 43 H 2.824691 3.557194 5.283768 5.475852 6.797068 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433706 13.669890 13.855808 12.831344 11.510484 33 H 9.619303 10.968794 11.509256 10.800013 9.427967 34 H 8.924539 10.201572 10.579958 9.758796 8.417814 35 H 11.140980 12.162616 12.076069 10.946870 9.806294 36 H 6.237844 7.306336 7.293499 6.203944 4.908274 37 H 2.876026 4.206237 5.250975 5.289526 4.302834 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400257 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386308 2.140492 1.079720 42 H 8.288226 9.436558 9.547713 8.533211 7.248835 43 H 7.799592 9.052602 9.415951 8.609928 7.284283 31 32 33 34 35 31 C 0.000000 32 H 15.207854 0.000000 33 H 12.928812 4.153570 0.000000 34 H 11.964326 4.994226 3.572077 0.000000 35 H 13.280480 5.614155 7.027089 4.251232 0.000000 36 H 8.608952 6.639790 5.408614 4.507400 5.821528 37 H 6.581282 10.686170 7.341753 6.964657 10.052457 38 H 4.567735 12.459283 9.360126 8.835128 11.415569 39 H 2.664615 14.568422 11.695900 11.010602 13.124817 40 H 2.667203 13.149482 11.415268 10.275585 11.068276 41 H 4.584696 10.739304 8.978310 7.870137 8.950770 42 H 10.869886 4.577122 3.827890 4.524858 6.133985 43 H 10.791520 5.146400 2.780894 4.434263 7.180136 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589911 2.204810 0.000000 39 H 8.304151 4.648185 2.447511 0.000000 40 H 6.526461 6.310842 4.945002 4.290606 0.000000 41 H 4.100060 4.783135 4.286676 4.943769 2.473746 42 H 2.673122 7.055216 8.455033 10.365361 8.872140 43 H 3.378779 6.106326 7.748866 9.869320 9.142178 41 42 43 41 H 0.000000 42 H 6.512739 0.000000 43 H 6.771172 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356219 0.0584773 0.0557155 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708247034 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356125109 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 97. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1218 919. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 97. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1089 484. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000522 -0.000000137 -0.000000302 2 9 -0.000001739 0.000001568 0.000000679 3 9 0.000000284 -0.000000015 0.000000097 4 8 -0.000001162 0.000000038 -0.000000424 5 1 -0.000001230 0.000000360 -0.000000157 6 7 -0.000002100 -0.000000189 -0.000001017 7 7 -0.000001081 -0.000000344 -0.000000706 8 7 -0.000001191 -0.000000413 -0.000000844 9 7 0.000000611 -0.000000162 0.000000075 10 7 0.000003291 -0.000000417 0.000000919 11 6 -0.000001682 -0.000000219 -0.000000833 12 6 -0.000001783 -0.000000333 -0.000000965 13 6 -0.000000670 -0.000000529 -0.000000700 14 6 -0.000000620 0.000000006 -0.000000338 15 6 -0.000000655 0.000000314 0.000000126 16 6 -0.000001161 0.000000821 0.000000255 17 6 -0.000001222 0.000001211 0.000000563 18 6 -0.000000752 0.000001209 0.000000754 19 6 -0.000000274 0.000000855 0.000000552 20 6 -0.000000231 0.000000373 0.000000270 21 6 -0.000000056 -0.000000084 -0.000000112 22 6 0.000000010 -0.000000153 -0.000000061 23 6 0.000000019 -0.000000214 -0.000000203 24 6 0.000000629 -0.000000215 0.000000058 25 6 0.000001155 -0.000000249 0.000000222 26 6 0.000001182 -0.000000344 0.000000182 27 6 0.000001708 -0.000000373 0.000000357 28 6 0.000002268 -0.000000340 0.000000605 29 6 0.000002278 -0.000000262 0.000000664 30 6 0.000001720 -0.000000222 0.000000466 31 6 0.000002844 -0.000000386 0.000000759 32 1 -0.000001770 -0.000000117 -0.000000786 33 1 -0.000001959 -0.000000380 -0.000001095 34 1 -0.000001582 0.000000820 0.000000092 35 1 -0.000000765 0.000001539 0.000001044 36 1 0.000000365 -0.000000133 0.000000035 37 1 -0.000000110 -0.000000221 -0.000000250 38 1 0.000000756 -0.000000354 -0.000000007 39 1 0.000001734 -0.000000431 0.000000298 40 1 0.000002690 -0.000000239 0.000000836 41 1 0.000001714 -0.000000167 0.000000525 42 1 -0.000000237 -0.000000655 -0.000000657 43 1 -0.000000702 -0.000000818 -0.000000976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003291 RMS 0.000000947 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 0.000000017 Search for a local minimum. Step number 134 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= -1.14D-11 DEPred=-6.40D-12 R= 1.78D+00 Trust test= 1.78D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-6.86316985D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003397 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91887 -0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 -0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 -0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 -0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 -0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 -0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85223 -0.00000 0.00000 -0.00000 -0.00000 -2.85223 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09302 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90182 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08543 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00001 -0.00001 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07765 -0.00000 0.00000 -0.00005 -0.00005 -3.07771 D80 0.06462 -0.00000 0.00000 -0.00005 -0.00005 0.06457 D81 0.07536 -0.00000 0.00000 -0.00006 -0.00006 0.07530 D82 -3.06556 -0.00000 0.00000 -0.00006 -0.00006 -3.06561 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00001 -0.00001 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 -0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-7.330208D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233983 5.336064 7.763116 2 9 0 -0.209405 7.358264 1.454109 3 9 0 3.029546 10.099841 4.840811 4 8 0 2.783139 5.893664 5.091164 5 1 0 1.838052 5.707568 5.036014 6 7 0 4.851969 6.240118 1.504166 7 7 0 4.808760 8.241242 2.550048 8 7 0 4.710840 7.232911 3.444441 9 7 0 1.916311 7.709220 8.767770 10 7 0 -0.156718 9.187811 15.911222 11 6 0 4.895022 7.593335 1.406763 12 6 0 4.725925 6.052029 2.801493 13 6 0 4.463372 7.507986 4.834620 14 6 0 2.973946 7.286569 5.178664 15 6 0 2.074388 8.054477 4.161653 16 6 0 1.282075 7.344778 3.260266 17 6 0 0.549349 8.050798 2.323644 18 6 0 0.525392 9.443957 2.303935 19 6 0 1.347030 10.131582 3.171369 20 6 0 2.119876 9.440128 4.055791 21 6 0 2.621986 7.813804 6.505054 22 6 0 2.249861 7.098282 7.625131 23 6 0 1.780215 5.496556 9.376804 24 6 0 1.658580 6.838349 9.749278 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069375 6.441027 12.146906 27 6 0 0.701791 6.917129 13.391351 28 6 0 0.532258 8.290733 13.584709 29 6 0 0.734622 9.179573 12.524850 30 6 0 1.101646 8.693343 11.284923 31 6 0 0.152068 8.786248 14.868938 32 1 0 4.999116 8.114564 0.469850 33 1 0 4.645948 5.110886 3.316837 34 1 0 1.267085 6.266240 3.226291 35 1 0 -0.180105 9.936441 1.642547 36 1 0 2.637967 8.887360 6.627330 37 1 0 1.614071 4.623521 9.985539 38 1 0 1.201857 5.376796 12.016259 39 1 0 0.546974 6.233938 14.213244 40 1 0 0.602818 10.240442 12.678934 41 1 0 1.259925 9.370020 10.458575 42 1 0 4.745249 8.537402 5.020323 43 1 0 5.057017 6.840067 5.455603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061374 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443751 4.555198 0.964812 0.000000 6 N 6.844386 5.183653 5.417739 4.155315 4.673462 7 N 6.499662 5.211786 3.444937 4.008931 4.628675 8 N 5.327645 5.309044 3.604982 2.867283 3.621144 9 N 2.596559 7.624400 4.730261 4.191070 4.235415 10 N 9.324326 14.572513 11.555868 11.686223 11.591435 11 C 7.251181 5.110057 4.642765 4.574249 5.106138 12 C 5.598221 5.280073 4.839556 3.007007 3.667634 13 C 4.273583 5.769325 2.962028 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408634 1.950346 15 C 4.515061 3.609878 2.357350 2.456711 2.515620 16 C 5.021625 2.342412 3.625211 2.776889 2.478477 17 C 6.308377 1.345883 4.084860 4.159592 3.808994 18 C 7.042494 2.369018 3.624460 5.046845 4.811230 19 C 6.698345 3.614244 2.370423 4.869083 4.825962 20 C 5.531783 4.065520 1.370758 3.753574 3.869401 21 C 2.805792 5.808299 2.856881 2.389977 2.684932 22 C 1.767684 6.648089 4.167697 2.855954 2.967693 23 C 1.683940 8.378165 6.582271 4.419306 4.346301 24 C 2.555932 8.518773 6.050613 4.884166 4.850333 25 C 3.983919 9.739919 7.053200 6.339976 6.281830 26 C 4.668498 10.807983 8.402869 7.281489 7.189827 27 C 6.043543 11.980093 9.415935 8.618155 8.518556 28 C 6.746621 12.188971 9.271735 9.107838 9.025411 29 C 6.300378 11.259203 8.072052 8.381724 8.327968 30 C 4.995661 10.007307 6.871798 7.002018 6.964625 31 C 8.168895 13.495459 10.515166 10.530642 10.440652 32 H 8.279961 5.354386 5.189011 5.585651 6.052752 33 H 5.063366 5.665238 5.461221 2.689059 3.346024 34 H 4.731057 2.552091 4.517681 2.432074 1.978185 35 H 8.028241 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142712 7.646037 5.189883 5.071797 38 H 4.376776 10.838675 8.782634 7.122116 7.016978 39 H 6.727283 12.830890 10.437953 9.398327 9.282538 40 H 7.132944 11.617372 8.206396 9.012354 8.971453 41 H 4.948444 9.342724 5.934936 6.573761 6.569015 42 H 4.906927 6.217463 2.327462 3.293060 4.057093 43 H 3.944130 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970966 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799755 14.336608 13 C 3.584748 2.424092 1.438577 4.690169 12.118505 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621743 12.013104 16 C 4.128959 3.707501 3.435530 5.555869 12.865209 17 C 4.739477 4.269673 4.386699 6.596365 13.653337 18 C 5.442746 4.455821 4.869031 6.835579 13.626781 19 C 5.496149 3.992869 4.448830 6.124674 12.862964 20 C 4.920893 3.306763 3.458128 5.023966 12.074676 21 C 5.697209 4.539465 3.750746 2.372510 9.903792 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483336 7.956757 6.840791 2.298984 7.750851 24 C 8.862137 7.982521 7.015906 1.337236 6.839945 25 C 10.280803 9.280531 8.375349 2.432201 5.372172 26 C 11.296738 10.455785 9.466797 3.707313 4.818527 27 C 12.609024 11.668518 10.729083 4.845614 3.498969 28 C 12.992477 11.834469 11.018375 5.045460 2.586909 29 C 12.126352 10.815532 10.102160 4.204043 3.501724 30 C 10.758552 9.499743 8.753988 2.822806 4.819816 31 C 14.394060 13.180927 12.398161 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314732 33 H 2.145550 3.227011 2.126848 6.626835 14.082098 34 H 3.977158 4.111130 3.583503 5.762957 13.094666 35 H 6.245296 5.346590 5.871732 7.753985 14.288320 36 H 6.177095 4.664122 4.143041 2.547604 9.700062 37 H 9.221228 8.864562 7.693169 3.331043 7.686492 38 H 11.161216 10.527295 9.446385 4.062429 5.616076 39 H 13.418408 12.578641 11.588911 5.805577 3.479034 40 H 12.606875 11.148142 10.544996 4.840408 3.483191 41 H 10.143003 8.741462 8.103957 2.459252 5.636616 42 H 4.201460 2.488775 2.046042 4.767823 11.960936 43 H 4.001980 3.235301 2.078205 4.646495 11.917001 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068249 3.706990 3.553291 2.558529 1.394249 17 C 4.464842 4.654804 4.681796 3.822807 2.388312 18 C 4.829430 5.421920 5.065573 4.349001 2.789473 19 C 4.705824 5.310037 4.400141 3.843200 2.413313 20 C 4.257867 4.454657 3.135557 2.574508 1.390433 21 C 5.586401 4.609422 2.504910 1.470089 2.418535 22 C 6.775696 5.522048 3.585309 2.558310 3.597329 23 C 8.810226 7.226373 5.645938 4.717364 5.816124 24 C 8.980096 7.635353 5.698169 4.777196 5.733534 25 C 10.333737 9.060111 7.016696 6.142638 7.003920 26 C 11.459235 10.042829 8.131860 7.273152 8.208382 27 C 12.714984 11.361652 9.365696 8.529210 9.400261 28 C 12.954631 11.784582 9.624470 8.810890 9.551334 29 C 11.976517 10.966116 8.708468 7.909772 8.544231 30 C 10.638504 9.595859 7.369714 6.539948 7.217711 31 C 14.323017 13.191639 10.995855 10.203599 10.903061 32 H 1.077182 3.124939 4.439164 5.192284 4.710314 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270105 3.491406 3.787467 2.786791 2.173575 35 H 5.594878 6.364035 6.135845 5.428994 3.869163 36 H 5.832934 5.199586 2.906645 2.184959 2.662870 37 H 9.652971 7.958315 6.555198 5.661019 6.775027 38 H 11.450499 9.888726 8.170397 7.317120 8.344227 39 H 13.592625 12.154208 10.243045 9.413919 10.328690 40 H 12.348767 11.493765 9.159883 8.402480 8.915606 41 H 9.914931 9.036212 6.734843 5.929258 6.484229 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541750 4.672919 4.970161 4.255709 2.982604 22 C 4.477657 5.648432 6.065567 5.463699 4.270986 23 C 6.409065 7.601727 8.196465 7.757483 6.631765 24 C 6.519624 7.605292 7.969092 7.362835 6.276770 25 C 7.820442 8.817034 9.060648 8.394184 7.386406 26 C 8.935009 9.967862 10.305221 9.708633 8.692773 27 C 10.156698 11.126661 11.373073 10.732991 9.773903 28 C 10.394767 11.263634 11.339570 10.606142 9.728408 29 C 9.460375 10.265138 10.226474 9.421729 8.585556 30 C 8.139183 9.001245 9.030705 8.243695 7.338585 31 C 11.752277 12.573111 12.587742 11.835158 11.010176 32 H 4.711198 4.820896 5.014515 4.970342 4.786033 33 H 4.038455 5.139225 6.064690 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893363 2.680818 37 H 7.262558 8.460762 9.133940 8.766012 7.656203 38 H 8.974787 10.075854 10.551239 10.042965 8.984569 39 H 11.033679 12.027617 12.334356 11.736896 10.766965 40 H 9.877123 10.584395 10.405815 9.537269 8.792074 41 H 7.477817 8.271781 8.187989 7.327410 6.460656 42 H 4.063709 5.011431 5.099785 4.184249 2.939017 43 H 4.395956 5.620864 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719320 3.011774 2.500730 1.397178 27 C 7.205017 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253065 2.785265 29 C 6.454876 5.534887 4.956619 3.746843 2.414286 30 C 5.092364 4.154118 3.784285 2.471717 1.397916 31 C 8.775004 7.728047 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825942 9.944631 11.274392 33 H 4.644020 5.315297 6.714490 7.299643 8.749061 34 H 3.870529 4.583441 6.219689 6.559720 7.924872 35 H 6.000106 7.053452 9.130946 8.871190 9.900859 36 H 1.080614 2.084953 4.448921 3.860596 4.914488 37 H 4.827792 3.478534 1.077196 2.227838 2.931297 38 H 6.191055 4.831546 2.704729 2.735679 2.158688 39 H 8.137435 6.859311 5.045371 4.639825 3.394119 40 H 6.934148 6.174694 5.898709 4.612131 3.394926 41 H 4.461765 3.764196 4.055201 2.659208 2.141463 42 H 2.690031 3.883690 6.084168 5.897230 7.090288 43 H 2.824692 3.557197 5.283775 5.475858 6.797074 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433713 13.669896 13.855807 12.831336 11.510476 33 H 9.619318 10.968807 11.509261 10.800009 9.427962 34 H 8.924517 10.201552 10.579951 9.758802 8.417823 35 H 11.140946 12.162581 12.076053 10.946876 9.806303 36 H 6.237848 7.306338 7.293497 6.203939 4.908268 37 H 2.876027 4.206239 5.250980 5.289532 4.302839 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288246 9.436575 9.547715 8.533196 7.248819 43 H 7.799619 9.052626 9.415957 8.609915 7.284268 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928816 4.153570 0.000000 34 H 11.964319 4.994229 3.572080 0.000000 35 H 13.280462 5.614159 7.027092 4.251232 0.000000 36 H 8.608950 6.639789 5.408614 4.507399 5.821526 37 H 6.581287 10.686171 7.341757 6.964650 10.052447 38 H 4.567735 12.459298 9.360151 8.835095 11.415519 39 H 2.664615 14.568432 11.695919 11.010574 13.124770 40 H 2.667203 13.149469 11.415258 10.275601 11.068298 41 H 4.584696 10.739290 8.978296 7.870161 8.950802 42 H 10.869887 4.577122 3.827890 4.524860 6.133987 43 H 10.791525 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589919 2.204805 0.000000 39 H 8.304155 4.648186 2.447511 0.000000 40 H 6.526452 6.310848 4.945001 4.290606 0.000000 41 H 4.100049 4.783141 4.286676 4.943769 2.473745 42 H 2.673122 7.055219 8.455068 10.365387 8.872114 43 H 3.378780 6.106331 7.748912 9.869355 9.142152 41 42 43 41 H 0.000000 42 H 6.512705 0.000000 43 H 6.771137 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356215 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709307126 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357185220 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= 0.000050 -0.000028 0.000016 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2467. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3227 3199. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 56. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3171 985. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000546 -0.000000149 -0.000000358 2 9 -0.000001732 0.000001595 0.000000698 3 9 0.000000224 -0.000000029 0.000000062 4 8 -0.000001133 0.000000023 -0.000000415 5 1 -0.000001229 0.000000383 -0.000000161 6 7 -0.000002128 -0.000000225 -0.000000980 7 7 -0.000001106 -0.000000322 -0.000000722 8 7 -0.000001160 -0.000000431 -0.000000794 9 7 0.000000600 -0.000000177 0.000000112 10 7 0.000003293 -0.000000414 0.000000928 11 6 -0.000001652 -0.000000193 -0.000000822 12 6 -0.000001790 -0.000000346 -0.000001016 13 6 -0.000000646 -0.000000518 -0.000000718 14 6 -0.000000644 -0.000000110 -0.000000226 15 6 -0.000000685 0.000000517 0.000000052 16 6 -0.000001225 0.000000795 0.000000213 17 6 -0.000001239 0.000001173 0.000000538 18 6 -0.000000738 0.000001206 0.000000747 19 6 -0.000000197 0.000000740 0.000000647 20 6 -0.000000198 0.000000440 0.000000263 21 6 -0.000000030 -0.000000132 -0.000000105 22 6 0.000000081 -0.000000098 -0.000000129 23 6 0.000000006 -0.000000189 -0.000000136 24 6 0.000000562 -0.000000206 0.000000044 25 6 0.000001188 -0.000000267 0.000000246 26 6 0.000001188 -0.000000317 0.000000163 27 6 0.000001753 -0.000000374 0.000000345 28 6 0.000002275 -0.000000340 0.000000574 29 6 0.000002246 -0.000000269 0.000000636 30 6 0.000001711 -0.000000231 0.000000481 31 6 0.000002825 -0.000000377 0.000000791 32 1 -0.000001767 -0.000000115 -0.000000791 33 1 -0.000001963 -0.000000382 -0.000001088 34 1 -0.000001583 0.000000818 0.000000089 35 1 -0.000000781 0.000001552 0.000001018 36 1 0.000000378 -0.000000123 0.000000032 37 1 -0.000000109 -0.000000233 -0.000000228 38 1 0.000000786 -0.000000367 -0.000000015 39 1 0.000001744 -0.000000431 0.000000313 40 1 0.000002674 -0.000000243 0.000000837 41 1 0.000001690 -0.000000169 0.000000511 42 1 -0.000000242 -0.000000643 -0.000000650 43 1 -0.000000706 -0.000000819 -0.000000985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003293 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000018 Search for a local minimum. Step number 135 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= 2.86D-11 DEPred=-7.33D-12 R=-3.91D+00 Trust test=-3.91D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-7.72577766D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003581 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 -0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 0.00000 0.00000 2.91887 R19 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 -0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 -0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 -0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 -0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 -0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 -0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 -0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 -0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 -0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 -0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 -0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 -0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 -0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 -0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13431 D5 -2.85223 0.00000 0.00000 0.00000 0.00000 -2.85223 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09302 D46 -3.03093 0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90182 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08543 D59 3.13766 -0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00001 0.00001 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07771 0.00000 0.00000 0.00006 0.00006 -3.07765 D80 0.06457 0.00000 0.00000 0.00006 0.00006 0.06462 D81 0.07530 0.00000 0.00000 0.00006 0.00006 0.07536 D82 -3.06561 0.00000 0.00000 0.00006 0.00006 -3.06555 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00001 0.00001 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-8.151888D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233962 5.336064 7.763112 2 9 0 -0.209396 7.358291 1.454096 3 9 0 3.029560 10.099841 4.840816 4 8 0 2.783121 5.893664 5.091162 5 1 0 1.838034 5.707575 5.036009 6 7 0 4.851963 6.240104 1.504170 7 7 0 4.808768 8.241228 2.550053 8 7 0 4.710838 7.232897 3.444445 9 7 0 1.916307 7.709221 8.767770 10 7 0 -0.156708 9.187806 15.911229 11 6 0 4.895029 7.593322 1.406768 12 6 0 4.725914 6.052015 2.801497 13 6 0 4.463368 7.507974 4.834624 14 6 0 2.973940 7.286568 5.178663 15 6 0 2.074391 8.054484 4.161651 16 6 0 1.282076 7.344792 3.260259 17 6 0 0.549360 8.050818 2.323635 18 6 0 0.525413 9.443978 2.303927 19 6 0 1.347052 10.131595 3.171366 20 6 0 2.119889 9.440135 4.055791 21 6 0 2.621981 7.813804 6.505053 22 6 0 2.249851 7.098283 7.625129 23 6 0 1.780199 5.496557 9.376802 24 6 0 1.658573 6.838350 9.749277 25 6 0 1.271825 7.320941 11.080666 26 6 0 1.069437 6.441031 12.146922 27 6 0 0.701856 6.917132 13.391369 28 6 0 0.532262 8.290730 13.584713 29 6 0 0.734562 9.179567 12.524838 30 6 0 1.101584 8.693337 11.284909 31 6 0 0.152075 8.786244 14.868942 32 1 0 4.999129 8.114550 0.469855 33 1 0 4.645928 5.110873 3.316839 34 1 0 1.267078 6.266254 3.226283 35 1 0 -0.180076 9.936468 1.642536 36 1 0 2.637969 8.887359 6.627331 37 1 0 1.614046 4.623523 9.985536 38 1 0 1.201970 5.376805 12.016286 39 1 0 0.547089 6.233944 14.213274 40 1 0 0.602711 10.240431 12.678911 41 1 0 1.259815 9.370012 10.458550 42 1 0 4.745252 8.537387 5.020328 43 1 0 5.057007 6.840050 5.455608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061380 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780625 4.443752 4.555198 0.964812 0.000000 6 N 6.844383 5.183648 5.417742 4.155314 4.673461 7 N 6.499660 5.211782 3.444941 4.008931 4.628675 8 N 5.327642 5.309041 3.604984 2.867283 3.621144 9 N 2.596559 7.624408 4.730260 4.191070 4.235417 10 N 9.324324 14.572528 11.555871 11.686223 11.591437 11 C 7.251179 5.110052 4.642769 4.574248 5.106138 12 C 5.598217 5.280070 4.839559 3.007006 3.667633 13 C 4.273580 5.769324 2.962029 2.344149 3.189729 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515063 3.609878 2.357350 2.456711 2.515620 16 C 5.021629 2.342413 3.625211 2.776889 2.478478 17 C 6.308383 1.345883 4.084861 4.159593 3.808995 18 C 7.042500 2.369018 3.624460 5.046846 4.811231 19 C 6.698348 3.614244 2.370423 4.869083 4.825962 20 C 5.531785 4.065521 1.370758 3.753574 3.869401 21 C 2.805792 5.808301 2.856881 2.389977 2.684933 22 C 1.767684 6.648094 4.167697 2.855954 2.967694 23 C 1.683940 8.378175 6.582271 4.419305 4.346304 24 C 2.555932 8.518783 6.050613 4.884166 4.850335 25 C 3.983919 9.739931 7.053200 6.339976 6.281832 26 C 4.668497 10.808020 8.402866 7.281489 7.189839 27 C 6.043542 11.980129 9.415933 8.618155 8.518566 28 C 6.746619 12.188985 9.271737 9.107837 9.025412 29 C 6.300377 11.259193 8.072057 8.381724 8.327961 30 C 4.995661 10.007293 6.871803 7.002018 6.964617 31 C 8.168894 13.495474 10.515169 10.530642 10.440654 32 H 8.279959 5.354381 5.189015 5.585651 6.052752 33 H 5.063362 5.665234 5.461223 2.689058 3.346023 34 H 4.731061 2.552091 4.517681 2.432074 1.978186 35 H 8.028247 2.585220 4.534033 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142722 7.646036 5.189884 5.071800 38 H 4.376775 10.838732 8.782626 7.122116 7.016998 39 H 6.727282 12.830941 10.437949 9.398328 9.282554 40 H 7.132943 11.617345 8.206405 9.012353 8.971441 41 H 4.948443 9.342686 5.934945 6.573759 6.568998 42 H 4.906925 6.217461 2.327463 3.293061 4.057093 43 H 3.944126 6.634431 3.887768 2.489783 3.438074 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970964 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799753 14.336605 13 C 3.584748 2.424092 1.438577 4.690167 12.118503 14 C 4.257224 3.344781 2.455037 3.765490 11.340353 15 C 4.250774 3.179456 2.853111 4.621746 12.013110 16 C 4.128956 3.707499 3.435529 5.555874 12.865218 17 C 4.739473 4.269670 4.386697 6.596371 13.653350 18 C 5.442743 4.455819 4.869029 6.835586 13.626796 19 C 5.496148 3.992868 4.448829 6.124679 12.862976 20 C 4.920893 3.306765 3.458129 5.023969 12.074683 21 C 5.697208 4.539466 3.750746 2.372510 9.903794 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483333 7.956755 6.840788 2.298984 7.750849 24 C 8.862134 7.982519 7.015903 1.337236 6.839944 25 C 10.280801 9.280530 8.375346 2.432201 5.372172 26 C 11.296727 10.455773 9.466782 3.707312 4.818527 27 C 12.609015 11.668508 10.729070 4.845613 3.498969 28 C 12.992475 11.834469 11.018373 5.045460 2.586909 29 C 12.126358 10.815543 10.102169 4.204045 3.501724 30 C 10.758558 9.499754 8.753998 2.822808 4.819816 31 C 14.394059 13.180928 12.398159 6.441801 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314734 33 H 2.145550 3.227011 2.126848 6.626832 14.082093 34 H 3.977154 4.111128 3.583500 5.762962 13.094673 35 H 6.245291 5.346587 5.871730 7.753993 14.288339 36 H 6.177095 4.664123 4.143041 2.547604 9.700064 37 H 9.221226 8.864561 7.693167 3.331043 7.686487 38 H 11.161197 10.527273 9.446358 4.062425 5.616076 39 H 13.418394 12.578625 11.588890 5.805576 3.479034 40 H 12.606887 11.148161 10.545014 4.840411 3.483190 41 H 10.143016 8.741484 8.103979 2.459257 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960935 43 H 4.001980 3.235300 2.078205 4.646490 11.916995 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541412 1.559871 0.000000 16 C 4.068246 3.706988 3.553290 2.558529 1.394249 17 C 4.464839 4.654801 4.681795 3.822807 2.388312 18 C 4.829427 5.421918 5.065572 4.349001 2.789473 19 C 4.705823 5.310036 4.400141 3.843200 2.413313 20 C 4.257868 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504909 1.470089 2.418537 22 C 6.775696 5.522046 3.585307 2.558310 3.597331 23 C 8.810223 7.226369 5.645935 4.717364 5.816128 24 C 8.980094 7.635349 5.698165 4.777195 5.733538 25 C 10.333736 9.060107 7.016692 6.142638 7.003925 26 C 11.459225 10.042815 8.131841 7.273149 8.208393 27 C 12.714976 11.361640 9.365680 8.529208 9.400273 28 C 12.954631 11.784579 9.624467 8.810891 9.551339 29 C 11.976525 10.966122 8.708479 7.909775 8.544229 30 C 10.638512 9.595866 7.369726 6.539951 7.217708 31 C 14.323018 13.191636 10.995853 10.203600 10.903067 32 H 1.077182 3.124939 4.439164 5.192285 4.710314 33 H 3.142129 1.075976 2.843078 3.315959 3.998919 34 H 4.270102 3.491402 3.787465 2.786791 2.173575 35 H 5.594874 6.364032 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906645 2.184959 2.662871 37 H 9.652969 7.958312 6.555196 5.661019 6.775031 38 H 11.450481 9.888702 8.170365 7.317114 8.344242 39 H 13.592612 12.154190 10.243021 9.413916 10.328705 40 H 12.348781 11.493778 9.159904 8.402484 8.915600 41 H 9.914947 9.036227 6.734871 5.929263 6.484218 42 H 3.737849 3.331765 1.083346 2.174205 2.846757 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541752 4.672922 4.970164 4.255711 2.982606 22 C 4.477661 5.648437 6.065572 5.463702 4.270988 23 C 6.409071 7.601736 8.196473 7.757489 6.631769 24 C 6.519631 7.605300 7.969102 7.362841 6.276773 25 C 7.820449 8.817044 9.060660 8.394192 7.386411 26 C 8.935031 9.967892 10.305251 9.708653 8.692783 27 C 10.156719 11.126690 11.373102 10.733011 9.773914 28 C 10.394775 11.263646 11.339583 10.606152 9.728415 29 C 9.460369 10.265131 10.226469 9.421727 8.585557 30 C 8.139174 9.001235 9.030696 8.243691 7.338584 31 C 11.752285 12.573123 12.587756 11.835170 11.010183 32 H 4.711196 4.820893 5.014512 4.970341 4.786034 33 H 4.038453 5.139223 6.064688 6.009276 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856325 4.844021 3.893365 2.680819 37 H 7.262565 8.460770 9.133948 8.766017 7.656207 38 H 8.974820 10.075899 10.551282 10.042993 8.984582 39 H 11.033708 12.027658 12.334396 11.736923 10.766978 40 H 9.877108 10.584375 10.405796 9.537259 8.792071 41 H 7.477793 8.271750 8.187960 7.327392 6.460648 42 H 4.063708 5.011429 5.099783 4.184247 2.939016 43 H 4.395956 5.620863 6.103185 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547542 1.468014 0.000000 26 C 6.010456 4.719319 3.011773 2.500729 1.397178 27 C 7.205015 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203005 4.253064 2.785264 29 C 6.454879 5.534888 4.956616 3.746843 2.414286 30 C 5.092368 4.154119 3.784283 2.471717 1.397916 31 C 8.775006 7.728047 6.605788 5.681092 4.213312 32 H 6.493450 7.732352 9.825940 9.944630 11.274391 33 H 4.644018 5.315294 6.714485 7.299638 8.749056 34 H 3.870530 4.583444 6.219695 6.559726 7.924879 35 H 6.000109 7.053458 9.130956 8.871201 9.900873 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931295 38 H 6.191049 4.831542 2.704730 2.735677 2.158687 39 H 8.137432 6.859310 5.045370 4.639825 3.394118 40 H 6.934154 6.174696 5.898706 4.612131 3.394926 41 H 4.461773 3.764199 4.055198 2.659209 2.141463 42 H 2.690030 3.883689 6.084164 5.897226 7.090284 43 H 2.824691 3.557194 5.283768 5.475851 6.797068 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433705 13.669890 13.855808 12.831344 11.510484 33 H 9.619302 10.968793 11.509256 10.800014 9.427968 34 H 8.924540 10.201573 10.579959 9.758795 8.417813 35 H 11.140982 12.162618 12.076070 10.946870 9.806293 36 H 6.237844 7.306335 7.293499 6.203945 4.908275 37 H 2.876026 4.206237 5.250975 5.289526 4.302834 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400257 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386308 2.140492 1.079720 42 H 8.288225 9.436557 9.547712 8.533211 7.248836 43 H 7.799591 9.052601 9.415951 8.609929 7.284284 31 32 33 34 35 31 C 0.000000 32 H 15.207854 0.000000 33 H 12.928811 4.153570 0.000000 34 H 11.964326 4.994226 3.572077 0.000000 35 H 13.280481 5.614154 7.027089 4.251232 0.000000 36 H 8.608952 6.639790 5.408614 4.507400 5.821528 37 H 6.581282 10.686170 7.341753 6.964657 10.052457 38 H 4.567735 12.459283 9.360125 8.835130 11.415571 39 H 2.664615 14.568421 11.695899 11.010604 13.124820 40 H 2.667203 13.149483 11.415269 10.275584 11.068275 41 H 4.584696 10.739305 8.978311 7.870136 8.950768 42 H 10.869886 4.577122 3.827890 4.524858 6.133985 43 H 10.791519 5.146400 2.780894 4.434263 7.180136 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589910 2.204810 0.000000 39 H 8.304151 4.648185 2.447512 0.000000 40 H 6.526461 6.310842 4.945002 4.290606 0.000000 41 H 4.100061 4.783135 4.286676 4.943769 2.473746 42 H 2.673122 7.055216 8.455031 10.365360 8.872142 43 H 3.378779 6.106326 7.748864 9.869318 9.142179 41 42 43 41 H 0.000000 42 H 6.512741 0.000000 43 H 6.771174 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356220 0.0584773 0.0557155 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708192741 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356070815 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= -0.000053 0.000030 -0.000016 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2051 648. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 1692 219. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000521 -0.000000136 -0.000000297 2 9 -0.000001739 0.000001567 0.000000679 3 9 0.000000290 -0.000000012 0.000000102 4 8 -0.000001163 0.000000040 -0.000000424 5 1 -0.000001232 0.000000358 -0.000000157 6 7 -0.000002099 -0.000000186 -0.000001020 7 7 -0.000001079 -0.000000345 -0.000000704 8 7 -0.000001194 -0.000000413 -0.000000849 9 7 0.000000611 -0.000000161 0.000000072 10 7 0.000003292 -0.000000418 0.000000915 11 6 -0.000001684 -0.000000222 -0.000000834 12 6 -0.000001782 -0.000000332 -0.000000959 13 6 -0.000000671 -0.000000531 -0.000000699 14 6 -0.000000618 0.000000015 -0.000000349 15 6 -0.000000654 0.000000292 0.000000131 16 6 -0.000001158 0.000000825 0.000000256 17 6 -0.000001219 0.000001218 0.000000567 18 6 -0.000000753 0.000001204 0.000000754 19 6 -0.000000285 0.000000867 0.000000540 20 6 -0.000000232 0.000000367 0.000000271 21 6 -0.000000058 -0.000000081 -0.000000112 22 6 0.000000006 -0.000000157 -0.000000054 23 6 0.000000020 -0.000000216 -0.000000208 24 6 0.000000635 -0.000000215 0.000000056 25 6 0.000001153 -0.000000247 0.000000220 26 6 0.000001182 -0.000000346 0.000000183 27 6 0.000001706 -0.000000380 0.000000357 28 6 0.000002269 -0.000000342 0.000000604 29 6 0.000002281 -0.000000257 0.000000661 30 6 0.000001721 -0.000000222 0.000000463 31 6 0.000002841 -0.000000381 0.000000771 32 1 -0.000001770 -0.000000117 -0.000000785 33 1 -0.000001959 -0.000000380 -0.000001096 34 1 -0.000001582 0.000000821 0.000000092 35 1 -0.000000762 0.000001538 0.000001047 36 1 0.000000364 -0.000000133 0.000000035 37 1 -0.000000110 -0.000000220 -0.000000252 38 1 0.000000754 -0.000000353 -0.000000006 39 1 0.000001733 -0.000000431 0.000000298 40 1 0.000002690 -0.000000237 0.000000836 41 1 0.000001715 -0.000000167 0.000000526 42 1 -0.000000237 -0.000000656 -0.000000657 43 1 -0.000000702 -0.000000818 -0.000000975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003292 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000019 Search for a local minimum. Step number 136 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= -1.73D-11 DEPred=-8.15D-12 R= 2.12D+00 Trust test= 2.12D+00 RLast= 1.17D-04 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 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-8.65541507D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 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 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91887 -0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 -0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 -0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 -0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 -0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 -0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 -0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 -0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85223 -0.00000 0.00000 -0.00000 -0.00000 -2.85223 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09302 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90182 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08543 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00001 -0.00001 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07765 -0.00000 0.00000 -0.00006 -0.00006 -3.07771 D80 0.06462 -0.00000 0.00000 -0.00006 -0.00006 0.06456 D81 0.07536 -0.00000 0.00000 -0.00006 -0.00006 0.07530 D82 -3.06555 -0.00000 0.00000 -0.00006 -0.00006 -3.06562 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00001 -0.00001 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 -0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-9.123924D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233984 5.336064 7.763116 2 9 0 -0.209405 7.358262 1.454110 3 9 0 3.029545 10.099842 4.840811 4 8 0 2.783140 5.893664 5.091164 5 1 0 1.838053 5.707567 5.036014 6 7 0 4.851969 6.240119 1.504166 7 7 0 4.808759 8.241242 2.550048 8 7 0 4.710840 7.232911 3.444441 9 7 0 1.916311 7.709220 8.767770 10 7 0 -0.156719 9.187811 15.911222 11 6 0 4.895022 7.593336 1.406762 12 6 0 4.725925 6.052030 2.801493 13 6 0 4.463372 7.507987 4.834620 14 6 0 2.973947 7.286569 5.178664 15 6 0 2.074388 8.054476 4.161653 16 6 0 1.282075 7.344777 3.260266 17 6 0 0.549349 8.050797 2.323644 18 6 0 0.525391 9.443956 2.303936 19 6 0 1.347029 10.131581 3.171369 20 6 0 2.119875 9.440127 4.055791 21 6 0 2.621986 7.813804 6.505054 22 6 0 2.249861 7.098282 7.625131 23 6 0 1.780216 5.496556 9.376805 24 6 0 1.658580 6.838349 9.749278 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069371 6.441027 12.146905 27 6 0 0.701787 6.917129 13.391350 28 6 0 0.532258 8.290733 13.584709 29 6 0 0.734625 9.179574 12.524851 30 6 0 1.101649 8.693343 11.284924 31 6 0 0.152067 8.786249 14.868937 32 1 0 4.999115 8.114565 0.469850 33 1 0 4.645949 5.110886 3.316837 34 1 0 1.267085 6.266240 3.226292 35 1 0 -0.180106 9.936439 1.642548 36 1 0 2.637967 8.887360 6.627330 37 1 0 1.614072 4.623521 9.985539 38 1 0 1.201850 5.376795 12.016257 39 1 0 0.546967 6.233937 14.213242 40 1 0 0.602824 10.240442 12.678935 41 1 0 1.259931 9.370021 10.458576 42 1 0 4.745249 8.537403 5.020323 43 1 0 5.057018 6.840068 5.455603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061374 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780622 4.443751 4.555198 0.964812 0.000000 6 N 6.844386 5.183653 5.417739 4.155315 4.673462 7 N 6.499662 5.211786 3.444937 4.008931 4.628675 8 N 5.327645 5.309044 3.604982 2.867283 3.621144 9 N 2.596559 7.624400 4.730261 4.191070 4.235415 10 N 9.324326 14.572512 11.555867 11.686224 11.591435 11 C 7.251182 5.110057 4.642765 4.574249 5.106138 12 C 5.598221 5.280074 4.839556 3.007007 3.667634 13 C 4.273583 5.769325 2.962028 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408634 1.950346 15 C 4.515061 3.609878 2.357350 2.456711 2.515620 16 C 5.021625 2.342412 3.625211 2.776889 2.478477 17 C 6.308377 1.345883 4.084860 4.159592 3.808994 18 C 7.042494 2.369018 3.624460 5.046845 4.811230 19 C 6.698345 3.614244 2.370423 4.869083 4.825962 20 C 5.531783 4.065520 1.370758 3.753574 3.869401 21 C 2.805792 5.808298 2.856881 2.389977 2.684932 22 C 1.767684 6.648089 4.167697 2.855955 2.967693 23 C 1.683940 8.378164 6.582271 4.419306 4.346301 24 C 2.555932 8.518773 6.050613 4.884166 4.850333 25 C 3.983919 9.739918 7.053200 6.339976 6.281830 26 C 4.668498 10.807981 8.402869 7.281489 7.189826 27 C 6.043543 11.980091 9.415935 8.618155 8.518555 28 C 6.746621 12.188971 9.271735 9.107838 9.025410 29 C 6.300378 11.259204 8.072051 8.381724 8.327968 30 C 4.995661 10.007307 6.871798 7.002018 6.964626 31 C 8.168895 13.495459 10.515166 10.530642 10.440652 32 H 8.279961 5.354386 5.189011 5.585651 6.052752 33 H 5.063367 5.665238 5.461221 2.689059 3.346024 34 H 4.731057 2.552091 4.517681 2.432074 1.978185 35 H 8.028240 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142711 7.646037 5.189883 5.071797 38 H 4.376776 10.838672 8.782634 7.122116 7.016977 39 H 6.727283 12.830887 10.437953 9.398327 9.282537 40 H 7.132944 11.617374 8.206396 9.012354 8.971454 41 H 4.948444 9.342727 5.934935 6.573761 6.569016 42 H 4.906928 6.217463 2.327462 3.293060 4.057093 43 H 3.944131 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970966 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799755 14.336608 13 C 3.584748 2.424092 1.438577 4.690169 12.118505 14 C 4.257225 3.344781 2.455037 3.765490 11.340352 15 C 4.250775 3.179456 2.853111 4.621743 12.013103 16 C 4.128959 3.707501 3.435530 5.555869 12.865208 17 C 4.739477 4.269673 4.386699 6.596364 13.653337 18 C 5.442746 4.455821 4.869031 6.835578 13.626780 19 C 5.496149 3.992869 4.448830 6.124673 12.862963 20 C 4.920893 3.306763 3.458128 5.023965 12.074676 21 C 5.697209 4.539465 3.750746 2.372510 9.903792 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483336 7.956757 6.840791 2.298984 7.750851 24 C 8.862137 7.982521 7.015906 1.337236 6.839945 25 C 10.280804 9.280531 8.375349 2.432201 5.372172 26 C 11.296739 10.455786 9.466798 3.707313 4.818527 27 C 12.609025 11.668519 10.729084 4.845614 3.498969 28 C 12.992477 11.834469 11.018375 5.045460 2.586909 29 C 12.126352 10.815531 10.102159 4.204043 3.501724 30 C 10.758551 9.499743 8.753987 2.822806 4.819816 31 C 14.394060 13.180927 12.398161 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314732 33 H 2.145550 3.227011 2.126848 6.626835 14.082098 34 H 3.977159 4.111131 3.583503 5.762957 13.094665 35 H 6.245296 5.346591 5.871733 7.753984 14.288319 36 H 6.177095 4.664122 4.143041 2.547604 9.700061 37 H 9.221229 8.864562 7.693170 3.331043 7.686492 38 H 11.161217 10.527296 9.446386 4.062429 5.616076 39 H 13.418409 12.578642 11.588912 5.805577 3.479034 40 H 12.606875 11.148141 10.544995 4.840407 3.483191 41 H 10.143002 8.741461 8.103956 2.459252 5.636616 42 H 4.201460 2.488775 2.046042 4.767823 11.960937 43 H 4.001979 3.235301 2.078205 4.646495 11.917001 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068249 3.706990 3.553291 2.558529 1.394249 17 C 4.464842 4.654804 4.681796 3.822807 2.388312 18 C 4.829430 5.421920 5.065573 4.349001 2.789473 19 C 4.705824 5.310037 4.400141 3.843200 2.413313 20 C 4.257867 4.454657 3.135557 2.574508 1.390433 21 C 5.586401 4.609422 2.504910 1.470089 2.418535 22 C 6.775696 5.522048 3.585309 2.558310 3.597329 23 C 8.810226 7.226373 5.645939 4.717364 5.816124 24 C 8.980096 7.635353 5.698169 4.777196 5.733534 25 C 10.333737 9.060111 7.016696 6.142638 7.003920 26 C 11.459236 10.042830 8.131861 7.273152 8.208381 27 C 12.714984 11.361653 9.365697 8.529210 9.400261 28 C 12.954631 11.784583 9.624470 8.810890 9.551333 29 C 11.976516 10.966115 8.708467 7.909772 8.544231 30 C 10.638504 9.595859 7.369713 6.539948 7.217711 31 C 14.323017 13.191639 10.995855 10.203599 10.903061 32 H 1.077182 3.124939 4.439164 5.192284 4.710314 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270105 3.491406 3.787467 2.786791 2.173575 35 H 5.594878 6.364035 6.135845 5.428994 3.869163 36 H 5.832934 5.199586 2.906645 2.184959 2.662870 37 H 9.652971 7.958315 6.555198 5.661019 6.775027 38 H 11.450500 9.888727 8.170399 7.317120 8.344226 39 H 13.592626 12.154209 10.243046 9.413919 10.328689 40 H 12.348766 11.493765 9.159881 8.402479 8.915606 41 H 9.914930 9.036211 6.734842 5.929258 6.484230 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541750 4.672919 4.970161 4.255709 2.982604 22 C 4.477657 5.648432 6.065567 5.463699 4.270986 23 C 6.409064 7.601727 8.196464 7.757483 6.631765 24 C 6.519624 7.605291 7.969092 7.362834 6.276770 25 C 7.820441 8.817033 9.060648 8.394183 7.386406 26 C 8.935007 9.967860 10.305219 9.708632 8.692772 27 C 10.156696 11.126660 11.373071 10.732990 9.773902 28 C 10.394767 11.263634 11.339569 10.606141 9.728408 29 C 9.460375 10.265139 10.226475 9.421729 8.585556 30 C 8.139183 9.001246 9.030705 8.243695 7.338585 31 C 11.752276 12.573110 12.587741 11.835158 11.010175 32 H 4.711198 4.820896 5.014515 4.970342 4.786033 33 H 4.038455 5.139225 6.064690 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893363 2.680818 37 H 7.262558 8.460761 9.133940 8.766011 7.656203 38 H 8.974785 10.075852 10.551236 10.042964 8.984568 39 H 11.033677 12.027615 12.334353 11.736894 10.766964 40 H 9.877124 10.584397 10.405816 9.537269 8.792074 41 H 7.477818 8.271783 8.187990 7.327411 6.460656 42 H 4.063709 5.011431 5.099785 4.184249 2.939017 43 H 4.395956 5.620864 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719320 3.011774 2.500730 1.397178 27 C 7.205018 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253065 2.785265 29 C 6.454875 5.534887 4.956619 3.746843 2.414286 30 C 5.092364 4.154117 3.784285 2.471717 1.397916 31 C 8.775004 7.728047 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825942 9.944631 11.274392 33 H 4.644020 5.315297 6.714490 7.299644 8.749061 34 H 3.870529 4.583441 6.219689 6.559720 7.924872 35 H 6.000106 7.053451 9.130945 8.871189 9.900858 36 H 1.080614 2.084953 4.448921 3.860596 4.914488 37 H 4.827792 3.478534 1.077196 2.227838 2.931298 38 H 6.191056 4.831546 2.704729 2.735679 2.158688 39 H 8.137436 6.859312 5.045371 4.639825 3.394119 40 H 6.934148 6.174693 5.898709 4.612131 3.394926 41 H 4.461765 3.764196 4.055201 2.659208 2.141463 42 H 2.690031 3.883690 6.084168 5.897230 7.090288 43 H 2.824692 3.557197 5.283775 5.475858 6.797075 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433714 13.669896 13.855807 12.831335 11.510476 33 H 9.619319 10.968808 11.509261 10.800009 9.427962 34 H 8.924516 10.201551 10.579951 9.758803 8.417823 35 H 11.140944 12.162579 12.076052 10.946876 9.806304 36 H 6.237848 7.306338 7.293497 6.203938 4.908268 37 H 2.876027 4.206240 5.250980 5.289532 4.302840 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288247 9.436576 9.547715 8.533195 7.248818 43 H 7.799621 9.052627 9.415957 8.609914 7.284267 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928816 4.153570 0.000000 34 H 11.964318 4.994229 3.572081 0.000000 35 H 13.280461 5.614159 7.027092 4.251232 0.000000 36 H 8.608950 6.639789 5.408614 4.507399 5.821525 37 H 6.581287 10.686171 7.341757 6.964650 10.052447 38 H 4.567735 12.459299 9.360152 8.835093 11.415516 39 H 2.664615 14.568433 11.695921 11.010572 13.124767 40 H 2.667203 13.149468 11.415257 10.275602 11.068299 41 H 4.584696 10.739289 8.978296 7.870162 8.950804 42 H 10.869887 4.577122 3.827890 4.524860 6.133987 43 H 10.791526 5.146400 2.780894 4.434264 7.180138 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589919 2.204805 0.000000 39 H 8.304155 4.648186 2.447511 0.000000 40 H 6.526451 6.310849 4.945001 4.290606 0.000000 41 H 4.100048 4.783141 4.286676 4.943769 2.473745 42 H 2.673122 7.055219 8.455070 10.365389 8.872112 43 H 3.378780 6.106331 7.748914 9.869357 9.142150 41 42 43 41 H 0.000000 42 H 6.512702 0.000000 43 H 6.771135 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356215 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709360296 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357238392 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= 0.000056 -0.000032 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 933. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2651 2444. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 933. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2691 1716. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 A.U. after 5 cycles NFock= 5 Conv=0.76D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000547 -0.000000149 -0.000000362 2 9 -0.000001732 0.000001596 0.000000698 3 9 0.000000216 -0.000000034 0.000000056 4 8 -0.000001132 0.000000020 -0.000000415 5 1 -0.000001227 0.000000385 -0.000000161 6 7 -0.000002130 -0.000000227 -0.000000977 7 7 -0.000001107 -0.000000320 -0.000000724 8 7 -0.000001158 -0.000000432 -0.000000791 9 7 0.000000600 -0.000000177 0.000000115 10 7 0.000003293 -0.000000413 0.000000931 11 6 -0.000001650 -0.000000192 -0.000000821 12 6 -0.000001791 -0.000000347 -0.000001020 13 6 -0.000000643 -0.000000517 -0.000000719 14 6 -0.000000646 -0.000000119 -0.000000219 15 6 -0.000000686 0.000000535 0.000000048 16 6 -0.000001229 0.000000791 0.000000210 17 6 -0.000001241 0.000001167 0.000000535 18 6 -0.000000737 0.000001208 0.000000745 19 6 -0.000000188 0.000000731 0.000000658 20 6 -0.000000192 0.000000448 0.000000265 21 6 -0.000000028 -0.000000132 -0.000000104 22 6 0.000000086 -0.000000095 -0.000000136 23 6 0.000000005 -0.000000185 -0.000000130 24 6 0.000000557 -0.000000207 0.000000045 25 6 0.000001190 -0.000000269 0.000000247 26 6 0.000001189 -0.000000314 0.000000162 27 6 0.000001755 -0.000000369 0.000000345 28 6 0.000002275 -0.000000338 0.000000574 29 6 0.000002243 -0.000000273 0.000000638 30 6 0.000001710 -0.000000232 0.000000484 31 6 0.000002827 -0.000000381 0.000000782 32 1 -0.000001767 -0.000000114 -0.000000791 33 1 -0.000001963 -0.000000382 -0.000001088 34 1 -0.000001583 0.000000817 0.000000089 35 1 -0.000000783 0.000001553 0.000001015 36 1 0.000000378 -0.000000123 0.000000032 37 1 -0.000000109 -0.000000234 -0.000000227 38 1 0.000000788 -0.000000369 -0.000000016 39 1 0.000001745 -0.000000431 0.000000314 40 1 0.000002674 -0.000000244 0.000000837 41 1 0.000001689 -0.000000168 0.000000509 42 1 -0.000000242 -0.000000642 -0.000000649 43 1 -0.000000707 -0.000000819 -0.000000985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003293 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000021 Search for a local minimum. Step number 137 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= 3.64D-12 DEPred=-9.12D-12 R=-3.99D-01 Trust test=-3.99D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-9.98717730D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004060 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 -0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 0.00000 0.00000 2.91887 R19 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 -0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 -0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 -0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 -0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 -0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 -0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 -0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 -0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 -0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 -0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 -0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 -0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 -0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 -0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00001 -0.00001 3.13431 D5 -2.85223 0.00000 0.00000 0.00000 0.00000 -2.85223 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09302 D46 -3.03093 0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90182 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08543 D59 3.13766 -0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00001 0.00001 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07771 0.00000 0.00000 0.00006 0.00006 -3.07764 D80 0.06456 0.00000 0.00000 0.00006 0.00006 0.06463 D81 0.07530 0.00000 0.00000 0.00007 0.00007 0.07536 D82 -3.06562 0.00000 0.00000 0.00007 0.00007 -3.06555 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00001 0.00001 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00001 0.00001 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 0.00000 0.00000 -0.00001 -0.00001 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.047840D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233961 5.336064 7.763112 2 9 0 -0.209396 7.358294 1.454095 3 9 0 3.029561 10.099840 4.840817 4 8 0 2.783120 5.893664 5.091162 5 1 0 1.838032 5.707576 5.036008 6 7 0 4.851962 6.240103 1.504170 7 7 0 4.808769 8.241227 2.550054 8 7 0 4.710838 7.232896 3.444446 9 7 0 1.916306 7.709221 8.767770 10 7 0 -0.156708 9.187805 15.911229 11 6 0 4.895029 7.593320 1.406768 12 6 0 4.725913 6.052014 2.801497 13 6 0 4.463367 7.507973 4.834624 14 6 0 2.973939 7.286568 5.178663 15 6 0 2.074391 8.054484 4.161650 16 6 0 1.282076 7.344793 3.260259 17 6 0 0.549360 8.050820 2.323634 18 6 0 0.525415 9.443979 2.303927 19 6 0 1.347054 10.131596 3.171365 20 6 0 2.119890 9.440135 4.055791 21 6 0 2.621981 7.813804 6.505053 22 6 0 2.249851 7.098283 7.625129 23 6 0 1.780198 5.496557 9.376802 24 6 0 1.658572 6.838350 9.749277 25 6 0 1.271825 7.320941 11.080666 26 6 0 1.069441 6.441032 12.146923 27 6 0 0.701861 6.917132 13.391370 28 6 0 0.532262 8.290730 13.584713 29 6 0 0.734558 9.179566 12.524837 30 6 0 1.101579 8.693337 11.284908 31 6 0 0.152075 8.786244 14.868943 32 1 0 4.999130 8.114549 0.469856 33 1 0 4.645926 5.110872 3.316839 34 1 0 1.267078 6.266256 3.226282 35 1 0 -0.180074 9.936470 1.642535 36 1 0 2.637969 8.887359 6.627331 37 1 0 1.614044 4.623523 9.985535 38 1 0 1.201979 5.376806 12.016288 39 1 0 0.547098 6.233945 14.213276 40 1 0 0.602703 10.240430 12.678909 41 1 0 1.259806 9.370011 10.458548 42 1 0 4.745253 8.537386 5.020329 43 1 0 5.057006 6.840049 5.455609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061381 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780625 4.443752 4.555198 0.964812 0.000000 6 N 6.844382 5.183648 5.417742 4.155314 4.673461 7 N 6.499660 5.211782 3.444941 4.008931 4.628675 8 N 5.327642 5.309041 3.604985 2.867283 3.621144 9 N 2.596559 7.624409 4.730260 4.191070 4.235417 10 N 9.324324 14.572529 11.555871 11.686223 11.591437 11 C 7.251179 5.110052 4.642769 4.574248 5.106138 12 C 5.598217 5.280069 4.839559 3.007006 3.667633 13 C 4.273580 5.769323 2.962029 2.344149 3.189729 14 C 3.321356 4.900120 2.834032 1.408633 1.950346 15 C 4.515063 3.609878 2.357350 2.456711 2.515620 16 C 5.021630 2.342413 3.625211 2.776889 2.478478 17 C 6.308383 1.345883 4.084861 4.159593 3.808995 18 C 7.042500 2.369018 3.624460 5.046846 4.811231 19 C 6.698349 3.614244 2.370423 4.869083 4.825962 20 C 5.531785 4.065521 1.370758 3.753574 3.869401 21 C 2.805791 5.808301 2.856881 2.389977 2.684933 22 C 1.767684 6.648094 4.167697 2.855954 2.967694 23 C 1.683940 8.378176 6.582271 4.419305 4.346305 24 C 2.555932 8.518784 6.050613 4.884166 4.850336 25 C 3.983918 9.739932 7.053200 6.339976 6.281833 26 C 4.668497 10.808023 8.402865 7.281489 7.189840 27 C 6.043542 11.980131 9.415933 8.618155 8.518567 28 C 6.746619 12.188986 9.271737 9.107837 9.025413 29 C 6.300377 11.259192 8.072058 8.381724 8.327961 30 C 4.995660 10.007292 6.871804 7.002017 6.964617 31 C 8.168894 13.495475 10.515169 10.530642 10.440654 32 H 8.279959 5.354380 5.189015 5.585651 6.052752 33 H 5.063361 5.665234 5.461223 2.689058 3.346023 34 H 4.731061 2.552091 4.517681 2.432074 1.978186 35 H 8.028248 2.585220 4.534033 6.084227 5.785495 36 H 3.750322 6.099828 2.194332 3.367951 3.644616 37 H 2.414783 9.142722 7.646036 5.189884 5.071801 38 H 4.376775 10.838736 8.782625 7.122116 7.016999 39 H 6.727282 12.830945 10.437949 9.398328 9.282555 40 H 7.132943 11.617343 8.206406 9.012353 8.971440 41 H 4.948443 9.342683 5.934946 6.573759 6.568996 42 H 4.906925 6.217461 2.327463 3.293061 4.057093 43 H 3.944126 6.634431 3.887768 2.489784 3.438074 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970964 6.878181 6.031093 0.000000 10 N 15.535091 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799753 14.336605 13 C 3.584748 2.424092 1.438577 4.690167 12.118503 14 C 4.257224 3.344781 2.455037 3.765490 11.340354 15 C 4.250774 3.179456 2.853111 4.621746 12.013110 16 C 4.128956 3.707499 3.435528 5.555874 12.865218 17 C 4.739472 4.269670 4.386697 6.596372 13.653351 18 C 5.442743 4.455818 4.869029 6.835586 13.626797 19 C 5.496148 3.992868 4.448829 6.124680 12.862977 20 C 4.920893 3.306765 3.458129 5.023969 12.074684 21 C 5.697208 4.539466 3.750746 2.372510 9.903794 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483332 7.956754 6.840787 2.298984 7.750849 24 C 8.862134 7.982519 7.015902 1.337236 6.839944 25 C 10.280801 9.280530 8.375346 2.432201 5.372172 26 C 11.296727 10.455772 9.466781 3.707312 4.818527 27 C 12.609014 11.668507 10.729069 4.845613 3.498969 28 C 12.992475 11.834469 11.018372 5.045460 2.586909 29 C 12.126358 10.815543 10.102170 4.204045 3.501724 30 C 10.758558 9.499755 8.753999 2.822809 4.819816 31 C 14.394058 13.180928 12.398159 6.441801 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314734 33 H 2.145550 3.227011 2.126848 6.626831 14.082093 34 H 3.977154 4.111128 3.583500 5.762963 13.094674 35 H 6.245291 5.346587 5.871730 7.753994 14.288340 36 H 6.177095 4.664124 4.143041 2.547604 9.700064 37 H 9.221226 8.864561 7.693167 3.331043 7.686487 38 H 11.161196 10.527271 9.446356 4.062425 5.616076 39 H 13.418393 12.578624 11.588889 5.805576 3.479034 40 H 12.606887 11.148162 10.545015 4.840411 3.483190 41 H 10.143017 8.741485 8.103981 2.459257 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960935 43 H 4.001980 3.235300 2.078205 4.646490 11.916995 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590330 2.541412 1.559871 0.000000 16 C 4.068246 3.706987 3.553290 2.558529 1.394249 17 C 4.464839 4.654801 4.681795 3.822807 2.388312 18 C 4.829427 5.421918 5.065572 4.349001 2.789473 19 C 4.705823 5.310036 4.400140 3.843200 2.413313 20 C 4.257868 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504909 1.470089 2.418537 22 C 6.775696 5.522046 3.585307 2.558310 3.597331 23 C 8.810223 7.226369 5.645934 4.717364 5.816128 24 C 8.980094 7.635348 5.698165 4.777195 5.733538 25 C 10.333736 9.060107 7.016692 6.142638 7.003925 26 C 11.459225 10.042814 8.131840 7.273148 8.208394 27 C 12.714975 11.361639 9.365679 8.529207 9.400273 28 C 12.954631 11.784579 9.624467 8.810891 9.551339 29 C 11.976525 10.966122 8.708480 7.909775 8.544229 30 C 10.638513 9.595866 7.369727 6.539951 7.217707 31 C 14.323018 13.191636 10.995853 10.203600 10.903068 32 H 1.077182 3.124939 4.439164 5.192285 4.710314 33 H 3.142129 1.075976 2.843078 3.315959 3.998919 34 H 4.270101 3.491402 3.787465 2.786791 2.173575 35 H 5.594873 6.364032 6.135843 5.428995 3.869163 36 H 5.832935 5.199586 2.906645 2.184959 2.662871 37 H 9.652969 7.958312 6.555195 5.661019 6.775031 38 H 11.450479 9.888700 8.170363 7.317113 8.344244 39 H 13.592611 12.154189 10.243019 9.413915 10.328706 40 H 12.348782 11.493779 9.159905 8.402485 8.915600 41 H 9.914948 9.036229 6.734873 5.929264 6.484217 42 H 3.737849 3.331765 1.083346 2.174205 2.846757 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541752 4.672922 4.970164 4.255711 2.982606 22 C 4.477661 5.648437 6.065572 5.463703 4.270988 23 C 6.409072 7.601736 8.196474 7.757490 6.631769 24 C 6.519631 7.605301 7.969102 7.362842 6.276774 25 C 7.820450 8.817045 9.060660 8.394193 7.386411 26 C 8.935032 9.967894 10.305253 9.708655 8.692784 27 C 10.156720 11.126693 11.373104 10.733013 9.773914 28 C 10.394776 11.263647 11.339584 10.606153 9.728415 29 C 9.460369 10.265130 10.226469 9.421727 8.585557 30 C 8.139174 9.001234 9.030696 8.243690 7.338584 31 C 11.752286 12.573124 12.587757 11.835171 11.010183 32 H 4.711196 4.820892 5.014512 4.970341 4.786034 33 H 4.038453 5.139222 6.064687 6.009276 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856325 4.844021 3.893365 2.680819 37 H 7.262566 8.460771 9.133949 8.766018 7.656207 38 H 8.974823 10.075902 10.551285 10.042995 8.984583 39 H 11.033711 12.027661 12.334399 11.736925 10.766980 40 H 9.877106 10.584373 10.405795 9.537258 8.792070 41 H 7.477792 8.271748 8.187957 7.327391 6.460647 42 H 4.063708 5.011429 5.099783 4.184247 2.939016 43 H 4.395956 5.620863 6.103185 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547542 1.468014 0.000000 26 C 6.010456 4.719318 3.011773 2.500729 1.397178 27 C 7.205015 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203005 4.253064 2.785264 29 C 6.454880 5.534888 4.956616 3.746843 2.414286 30 C 5.092368 4.154120 3.784283 2.471717 1.397916 31 C 8.775006 7.728047 6.605788 5.681092 4.213312 32 H 6.493450 7.732352 9.825940 9.944630 11.274391 33 H 4.644018 5.315293 6.714484 7.299638 8.749055 34 H 3.870530 4.583445 6.219696 6.559727 7.924880 35 H 6.000109 7.053458 9.130957 8.871202 9.900874 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931295 38 H 6.191048 4.831542 2.704730 2.735677 2.158687 39 H 8.137432 6.859310 5.045370 4.639825 3.394118 40 H 6.934154 6.174696 5.898706 4.612131 3.394926 41 H 4.461773 3.764200 4.055198 2.659209 2.141463 42 H 2.690030 3.883689 6.084164 5.897226 7.090284 43 H 2.824691 3.557194 5.283767 5.475851 6.797067 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433705 13.669889 13.855808 12.831345 11.510485 33 H 9.619301 10.968792 11.509256 10.800014 9.427968 34 H 8.924541 10.201574 10.579959 9.758795 8.417813 35 H 11.140985 12.162621 12.076071 10.946869 9.806293 36 H 6.237844 7.306335 7.293499 6.203945 4.908275 37 H 2.876026 4.206237 5.250975 5.289525 4.302834 38 H 1.080374 2.124517 3.376305 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400391 3.864117 40 H 3.864749 3.400257 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386308 2.140492 1.079720 42 H 8.288223 9.436556 9.547712 8.533213 7.248837 43 H 7.799588 9.052599 9.415950 8.609930 7.284285 31 32 33 34 35 31 C 0.000000 32 H 15.207854 0.000000 33 H 12.928811 4.153570 0.000000 34 H 11.964327 4.994226 3.572077 0.000000 35 H 13.280482 5.614154 7.027089 4.251233 0.000000 36 H 8.608952 6.639790 5.408614 4.507400 5.821528 37 H 6.581281 10.686170 7.341752 6.964658 10.052458 38 H 4.567735 12.459281 9.360123 8.835132 11.415575 39 H 2.664615 14.568420 11.695898 11.010606 13.124824 40 H 2.667203 13.149484 11.415269 10.275583 11.068274 41 H 4.584696 10.739306 8.978312 7.870134 8.950766 42 H 10.869886 4.577122 3.827890 4.524858 6.133984 43 H 10.791519 5.146400 2.780895 4.434263 7.180136 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589910 2.204810 0.000000 39 H 8.304150 4.648185 2.447512 0.000000 40 H 6.526462 6.310841 4.945002 4.290606 0.000000 41 H 4.100062 4.783135 4.286676 4.943769 2.473746 42 H 2.673122 7.055216 8.455029 10.365357 8.872144 43 H 3.378779 6.106326 7.748860 9.869315 9.142181 41 42 43 41 H 0.000000 42 H 6.512744 0.000000 43 H 6.771177 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356220 0.0584773 0.0557155 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708113356 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7355991428 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1765 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2225 2136. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 A.U. after 6 cycles NFock= 6 Conv=0.13D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000515 -0.000000136 -0.000000317 2 9 -0.000001741 0.000001567 0.000000677 3 9 0.000000243 -0.000000053 0.000000060 4 8 -0.000001171 0.000000027 -0.000000429 5 1 -0.000001221 0.000000366 -0.000000154 6 7 -0.000002098 -0.000000193 -0.000001019 7 7 -0.000001076 -0.000000338 -0.000000704 8 7 -0.000001196 -0.000000420 -0.000000856 9 7 0.000000612 -0.000000155 0.000000074 10 7 0.000003285 -0.000000410 0.000000939 11 6 -0.000001687 -0.000000215 -0.000000835 12 6 -0.000001783 -0.000000334 -0.000000953 13 6 -0.000000659 -0.000000528 -0.000000695 14 6 -0.000000623 -0.000000007 -0.000000337 15 6 -0.000000660 0.000000353 0.000000121 16 6 -0.000001166 0.000000818 0.000000248 17 6 -0.000001224 0.000001186 0.000000566 18 6 -0.000000748 0.000001225 0.000000755 19 6 -0.000000245 0.000000822 0.000000586 20 6 -0.000000201 0.000000420 0.000000290 21 6 -0.000000061 -0.000000063 -0.000000103 22 6 0.000000009 -0.000000159 -0.000000077 23 6 0.000000015 -0.000000213 -0.000000199 24 6 0.000000635 -0.000000213 0.000000078 25 6 0.000001153 -0.000000247 0.000000213 26 6 0.000001183 -0.000000345 0.000000200 27 6 0.000001704 -0.000000338 0.000000366 28 6 0.000002263 -0.000000327 0.000000620 29 6 0.000002270 -0.000000285 0.000000694 30 6 0.000001708 -0.000000211 0.000000482 31 6 0.000002868 -0.000000417 0.000000680 32 1 -0.000001770 -0.000000117 -0.000000787 33 1 -0.000001959 -0.000000376 -0.000001099 34 1 -0.000001582 0.000000815 0.000000092 35 1 -0.000000773 0.000001543 0.000001037 36 1 0.000000364 -0.000000139 0.000000033 37 1 -0.000000112 -0.000000230 -0.000000247 38 1 0.000000758 -0.000000356 -0.000000007 39 1 0.000001740 -0.000000430 0.000000289 40 1 0.000002689 -0.000000248 0.000000828 41 1 0.000001714 -0.000000166 0.000000521 42 1 -0.000000239 -0.000000656 -0.000000658 43 1 -0.000000705 -0.000000816 -0.000000976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003285 RMS 0.000000947 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 0.000000015 Search for a local minimum. Step number 138 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= 8.19D-12 DEPred=-1.05D-11 R=-7.81D-01 Trust test=-7.81D-01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-4.16431217D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002486 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 -0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91887 -0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 -0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 -0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 -0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 -0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 -0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 -0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 -0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 -0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 -0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 -0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 -0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85223 -0.00000 0.00000 -0.00000 -0.00000 -2.85223 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24490 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09302 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90182 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08543 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 -0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00000 -0.00000 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07764 -0.00000 0.00000 -0.00004 -0.00004 -3.07768 D80 0.06463 -0.00000 0.00000 -0.00004 -0.00004 0.06459 D81 0.07536 -0.00000 0.00000 -0.00004 -0.00004 0.07532 D82 -3.06555 -0.00000 0.00000 -0.00004 -0.00004 -3.06559 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00000 -0.00000 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 -0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.973553D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233976 5.336064 7.763115 2 9 0 -0.209402 7.358275 1.454105 3 9 0 3.029552 10.099841 4.840813 4 8 0 2.783132 5.893664 5.091163 5 1 0 1.838045 5.707571 5.036012 6 7 0 4.851966 6.240113 1.504167 7 7 0 4.808763 8.241236 2.550050 8 7 0 4.710839 7.232905 3.444443 9 7 0 1.916310 7.709220 8.767770 10 7 0 -0.156715 9.187809 15.911224 11 6 0 4.895025 7.593330 1.406764 12 6 0 4.725920 6.052024 2.801494 13 6 0 4.463370 7.507981 4.834621 14 6 0 2.973944 7.286569 5.178664 15 6 0 2.074389 8.054479 4.161652 16 6 0 1.282075 7.344784 3.260264 17 6 0 0.549353 8.050806 2.323641 18 6 0 0.525400 9.443965 2.303933 19 6 0 1.347039 10.131587 3.171368 20 6 0 2.119882 9.440130 4.055791 21 6 0 2.621984 7.813804 6.505053 22 6 0 2.249857 7.098282 7.625130 23 6 0 1.780210 5.496557 9.376804 24 6 0 1.658578 6.838349 9.749277 25 6 0 1.271826 7.320941 11.080665 26 6 0 1.069399 6.441029 12.146912 27 6 0 0.701815 6.917130 13.391358 28 6 0 0.532259 8.290732 13.584710 29 6 0 0.734599 9.179571 12.524845 30 6 0 1.101622 8.693341 11.284918 31 6 0 0.152070 8.786247 14.868939 32 1 0 4.999121 8.114559 0.469852 33 1 0 4.645940 5.110881 3.316837 34 1 0 1.267082 6.266246 3.226288 35 1 0 -0.180094 9.936452 1.642544 36 1 0 2.637968 8.887359 6.627330 37 1 0 1.614062 4.623522 9.985538 38 1 0 1.201900 5.376799 12.016270 39 1 0 0.547017 6.233940 14.213255 40 1 0 0.602776 10.240438 12.678925 41 1 0 1.259883 9.370017 10.458565 42 1 0 4.745251 8.537396 5.020325 43 1 0 5.057013 6.840060 5.455605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061377 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443751 4.555198 0.964812 0.000000 6 N 6.844385 5.183651 5.417739 4.155315 4.673462 7 N 6.499661 5.211785 3.444938 4.008931 4.628675 8 N 5.327644 5.309043 3.604982 2.867283 3.621144 9 N 2.596559 7.624403 4.730261 4.191070 4.235416 10 N 9.324325 14.572518 11.555869 11.686223 11.591435 11 C 7.251181 5.110055 4.642766 4.574249 5.106139 12 C 5.598219 5.280072 4.839557 3.007006 3.667634 13 C 4.273582 5.769324 2.962028 2.344149 3.189729 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515062 3.609878 2.357350 2.456711 2.515620 16 C 5.021627 2.342412 3.625211 2.776889 2.478478 17 C 6.308380 1.345883 4.084861 4.159593 3.808994 18 C 7.042496 2.369018 3.624460 5.046845 4.811231 19 C 6.698346 3.614244 2.370423 4.869083 4.825962 20 C 5.531784 4.065521 1.370758 3.753574 3.869401 21 C 2.805791 5.808299 2.856881 2.389977 2.684932 22 C 1.767684 6.648091 4.167697 2.855954 2.967693 23 C 1.683940 8.378169 6.582271 4.419306 4.346302 24 C 2.555932 8.518777 6.050613 4.884166 4.850334 25 C 3.983919 9.739923 7.053201 6.339976 6.281830 26 C 4.668498 10.807997 8.402868 7.281489 7.189831 27 C 6.043543 11.980106 9.415935 8.618155 8.518559 28 C 6.746620 12.188976 9.271736 9.107838 9.025411 29 C 6.300378 11.259198 8.072054 8.381724 8.327965 30 C 4.995661 10.007301 6.871800 7.002018 6.964622 31 C 8.168895 13.495464 10.515167 10.530642 10.440652 32 H 8.279960 5.354384 5.189012 5.585651 6.052752 33 H 5.063365 5.665236 5.461221 2.689059 3.346024 34 H 4.731059 2.552091 4.517681 2.432074 1.978185 35 H 8.028244 2.585220 4.534032 6.084227 5.785495 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142715 7.646037 5.189883 5.071798 38 H 4.376776 10.838697 8.782631 7.122116 7.016985 39 H 6.727282 12.830909 10.437952 9.398328 9.282543 40 H 7.132943 11.617361 8.206400 9.012353 8.971448 41 H 4.948443 9.342709 5.934940 6.573760 6.569008 42 H 4.906926 6.217463 2.327462 3.293060 4.057093 43 H 3.944128 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031094 0.000000 10 N 15.535092 14.285410 13.525361 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799755 14.336607 13 C 3.584748 2.424092 1.438577 4.690168 12.118504 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621744 12.013106 16 C 4.128958 3.707501 3.435530 5.555871 12.865211 17 C 4.739475 4.269672 4.386699 6.596367 13.653341 18 C 5.442745 4.455820 4.869030 6.835581 13.626786 19 C 5.496148 3.992868 4.448829 6.124676 12.862968 20 C 4.920892 3.306763 3.458128 5.023967 12.074678 21 C 5.697209 4.539466 3.750746 2.372510 9.903793 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483335 7.956756 6.840790 2.298984 7.750850 24 C 8.862136 7.982520 7.015905 1.337236 6.839944 25 C 10.280803 9.280531 8.375348 2.432201 5.372172 26 C 11.296734 10.455781 9.466791 3.707313 4.818527 27 C 12.609021 11.668515 10.729078 4.845613 3.498969 28 C 12.992476 11.834469 11.018374 5.045460 2.586909 29 C 12.126354 10.815536 10.102163 4.204043 3.501724 30 C 10.758554 9.499747 8.753992 2.822807 4.819816 31 C 14.394060 13.180927 12.398160 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314732 33 H 2.145550 3.227011 2.126848 6.626834 14.082096 34 H 3.977157 4.111130 3.583502 5.762959 13.094668 35 H 6.245294 5.346589 5.871731 7.753988 14.288326 36 H 6.177095 4.664123 4.143041 2.547604 9.700062 37 H 9.221228 8.864561 7.693168 3.331043 7.686490 38 H 11.161209 10.527287 9.446375 4.062427 5.616076 39 H 13.418403 12.578635 11.588903 5.805577 3.479034 40 H 12.606880 11.148149 10.545003 4.840409 3.483190 41 H 10.143008 8.741470 8.103966 2.459254 5.636616 42 H 4.201460 2.488775 2.046042 4.767822 11.960936 43 H 4.001980 3.235300 2.078205 4.646493 11.916999 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706989 3.553291 2.558529 1.394249 17 C 4.464841 4.654803 4.681796 3.822807 2.388312 18 C 4.829429 5.421919 5.065573 4.349001 2.789473 19 C 4.705824 5.310036 4.400141 3.843200 2.413313 20 C 4.257867 4.454656 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522047 3.585308 2.558310 3.597330 23 C 8.810225 7.226372 5.645937 4.717364 5.816125 24 C 8.980095 7.635351 5.698168 4.777196 5.733535 25 C 10.333737 9.060109 7.016694 6.142638 7.003922 26 C 11.459232 10.042824 8.131853 7.273150 8.208386 27 C 12.714981 11.361648 9.365690 8.529209 9.400265 28 C 12.954631 11.784581 9.624469 8.810891 9.551335 29 C 11.976520 10.966118 8.708473 7.909773 8.544230 30 C 10.638507 9.595862 7.369719 6.539949 7.217709 31 C 14.323017 13.191638 10.995854 10.203600 10.903063 32 H 1.077182 3.124939 4.439164 5.192284 4.710314 33 H 3.142129 1.075976 2.843078 3.315959 3.998920 34 H 4.270104 3.491404 3.787466 2.786791 2.173575 35 H 5.594876 6.364034 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906645 2.184959 2.662870 37 H 9.652970 7.958314 6.555197 5.661019 6.775029 38 H 11.450493 9.888717 8.170385 7.317118 8.344233 39 H 13.592620 12.154202 10.243036 9.413918 10.328696 40 H 12.348772 11.493770 9.159891 8.402481 8.915603 41 H 9.914937 9.036218 6.734854 5.929260 6.484225 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672920 4.970162 4.255710 2.982605 22 C 4.477658 5.648434 6.065569 5.463700 4.270987 23 C 6.409067 7.601730 8.196468 7.757486 6.631767 24 C 6.519626 7.605295 7.969096 7.362837 6.276771 25 C 7.820444 8.817037 9.060652 8.394187 7.386408 26 C 8.935017 9.967873 10.305232 9.708641 8.692777 27 C 10.156705 11.126672 11.373083 10.732998 9.773907 28 C 10.394770 11.263638 11.339574 10.606145 9.728410 29 C 9.460372 10.265135 10.226472 9.421728 8.585556 30 C 8.139179 9.001240 9.030701 8.243693 7.338584 31 C 11.752279 12.573115 12.587746 11.835162 11.010178 32 H 4.711198 4.820895 5.014514 4.970341 4.786033 33 H 4.038454 5.139224 6.064689 6.009276 5.066500 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893363 2.680818 37 H 7.262561 8.460765 9.133943 8.766014 7.656205 38 H 8.974800 10.075871 10.551255 10.042976 8.984574 39 H 11.033690 12.027632 12.334371 11.736906 10.766970 40 H 9.877116 10.584387 10.405807 9.537264 8.792072 41 H 7.477807 8.271769 8.187977 7.327403 6.460652 42 H 4.063709 5.011430 5.099784 4.184248 2.939017 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010458 4.719320 3.011774 2.500729 1.397178 27 C 7.205017 5.973159 4.392905 3.766477 2.413976 28 C 7.397023 6.315748 5.203006 4.253064 2.785264 29 C 6.454877 5.534887 4.956618 3.746843 2.414286 30 C 5.092366 4.154118 3.784284 2.471717 1.397916 31 C 8.775005 7.728047 6.605789 5.681092 4.213312 32 H 6.493450 7.732352 9.825941 9.944631 11.274392 33 H 4.644019 5.315296 6.714488 7.299642 8.749059 34 H 3.870529 4.583442 6.219691 6.559722 7.924875 35 H 6.000107 7.053454 9.130950 8.871194 9.900864 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478534 1.077196 2.227838 2.931297 38 H 6.191053 4.831545 2.704730 2.735678 2.158688 39 H 8.137434 6.859311 5.045370 4.639825 3.394118 40 H 6.934150 6.174694 5.898708 4.612131 3.394926 41 H 4.461768 3.764197 4.055200 2.659209 2.141463 42 H 2.690030 3.883690 6.084166 5.897228 7.090286 43 H 2.824692 3.557196 5.283772 5.475855 6.797072 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381501 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433711 13.669894 13.855808 12.831339 11.510479 33 H 9.619312 10.968803 11.509259 10.800011 9.427965 34 H 8.924526 10.201560 10.579953 9.758799 8.417819 35 H 11.140959 12.162595 12.076059 10.946873 9.806299 36 H 6.237846 7.306337 7.293498 6.203941 4.908271 37 H 2.876027 4.206239 5.250978 5.289530 4.302837 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288238 9.436569 9.547714 8.533202 7.248825 43 H 7.799609 9.052617 9.415955 8.609921 7.284275 31 32 33 34 35 31 C 0.000000 32 H 15.207853 0.000000 33 H 12.928815 4.153570 0.000000 34 H 11.964321 4.994228 3.572079 0.000000 35 H 13.280468 5.614157 7.027090 4.251232 0.000000 36 H 8.608950 6.639790 5.408614 4.507399 5.821526 37 H 6.581285 10.686171 7.341755 6.964653 10.052451 38 H 4.567735 12.459293 9.360141 8.835108 11.415539 39 H 2.664615 14.568428 11.695912 11.010585 13.124789 40 H 2.667203 13.149474 11.415262 10.275594 11.068288 41 H 4.584696 10.739295 8.978302 7.870151 8.950789 42 H 10.869887 4.577122 3.827890 4.524859 6.133986 43 H 10.791523 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589916 2.204807 0.000000 39 H 8.304153 4.648186 2.447511 0.000000 40 H 6.526455 6.310846 4.945001 4.290606 0.000000 41 H 4.100053 4.783139 4.286676 4.943769 2.473745 42 H 2.673122 7.055218 8.455054 10.365377 8.872124 43 H 3.378780 6.106329 7.748894 9.869341 9.142163 41 42 43 41 H 0.000000 42 H 6.512718 0.000000 43 H 6.771152 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356217 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709098842 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356976925 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2470. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2145 410. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2470. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2322 1447. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000544 -0.000000133 -0.000000338 2 9 -0.000001735 0.000001588 0.000000694 3 9 0.000000271 0.000000003 0.000000101 4 8 -0.000001130 0.000000043 -0.000000411 5 1 -0.000001237 0.000000370 -0.000000160 6 7 -0.000002123 -0.000000209 -0.000000998 7 7 -0.000001105 -0.000000340 -0.000000715 8 7 -0.000001163 -0.000000420 -0.000000806 9 7 0.000000609 -0.000000153 0.000000080 10 7 0.000003294 -0.000000416 0.000000922 11 6 -0.000001655 -0.000000203 -0.000000826 12 6 -0.000001788 -0.000000334 -0.000000995 13 6 -0.000000658 -0.000000529 -0.000000713 14 6 -0.000000638 -0.000000054 -0.000000273 15 6 -0.000000684 0.000000415 0.000000067 16 6 -0.000001200 0.000000810 0.000000238 17 6 -0.000001220 0.000001226 0.000000552 18 6 -0.000000736 0.000001203 0.000000757 19 6 -0.000000260 0.000000761 0.000000576 20 6 -0.000000232 0.000000393 0.000000247 21 6 -0.000000032 -0.000000130 -0.000000114 22 6 0.000000067 -0.000000123 -0.000000104 23 6 0.000000010 -0.000000217 -0.000000157 24 6 0.000000570 -0.000000215 0.000000038 25 6 0.000001184 -0.000000257 0.000000248 26 6 0.000001181 -0.000000339 0.000000185 27 6 0.000001739 -0.000000350 0.000000356 28 6 0.000002265 -0.000000336 0.000000610 29 6 0.000002250 -0.000000279 0.000000662 30 6 0.000001717 -0.000000209 0.000000471 31 6 0.000002838 -0.000000390 0.000000755 32 1 -0.000001768 -0.000000116 -0.000000789 33 1 -0.000001962 -0.000000386 -0.000001089 34 1 -0.000001583 0.000000827 0.000000089 35 1 -0.000000765 0.000001540 0.000001037 36 1 0.000000374 -0.000000123 0.000000035 37 1 -0.000000108 -0.000000233 -0.000000226 38 1 0.000000781 -0.000000369 -0.000000020 39 1 0.000001742 -0.000000433 0.000000303 40 1 0.000002680 -0.000000241 0.000000832 41 1 0.000001697 -0.000000170 0.000000511 42 1 -0.000000240 -0.000000649 -0.000000650 43 1 -0.000000703 -0.000000820 -0.000000983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003294 RMS 0.000000947 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 0.000000009 Search for a local minimum. Step number 139 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= -4.09D-12 DEPred=-3.97D-12 R= 1.03D+00 Trust test= 1.03D+00 RLast= 8.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-1.65825815D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-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 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 -0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 -0.00000 0.00000 0.00000 0.00000 2.91887 R19 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 -0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 -0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 -0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 -0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 -0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 -0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 -0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 -0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 -0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 -0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 -0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 -0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 -0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13431 D5 -2.85223 -0.00000 0.00000 0.00000 0.00000 -2.85223 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24490 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90183 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00000 0.00000 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07768 0.00000 0.00000 0.00003 0.00003 -3.07766 D80 0.06459 0.00000 0.00000 0.00003 0.00003 0.06461 D81 0.07532 0.00000 0.00000 0.00003 0.00003 0.07535 D82 -3.06559 0.00000 0.00000 0.00003 0.00003 -3.06556 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 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=-1.609853D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233966 5.336064 7.763113 2 9 0 -0.209398 7.358287 1.454099 3 9 0 3.029558 10.099841 4.840815 4 8 0 2.783125 5.893664 5.091162 5 1 0 1.838037 5.707574 5.036010 6 7 0 4.851964 6.240107 1.504169 7 7 0 4.808767 8.241230 2.550053 8 7 0 4.710838 7.232899 3.444445 9 7 0 1.916308 7.709221 8.767770 10 7 0 -0.156710 9.187807 15.911227 11 6 0 4.895027 7.593324 1.406767 12 6 0 4.725916 6.052018 2.801496 13 6 0 4.463368 7.507976 4.834623 14 6 0 2.973941 7.286568 5.178664 15 6 0 2.074390 8.054482 4.161651 16 6 0 1.282075 7.344790 3.260261 17 6 0 0.549358 8.050815 2.323637 18 6 0 0.525409 9.443974 2.303929 19 6 0 1.347048 10.131593 3.171366 20 6 0 2.119887 9.440133 4.055791 21 6 0 2.621982 7.813804 6.505053 22 6 0 2.249853 7.098283 7.625130 23 6 0 1.780202 5.496557 9.376803 24 6 0 1.658574 6.838349 9.749277 25 6 0 1.271825 7.320941 11.080665 26 6 0 1.069426 6.441031 12.146919 27 6 0 0.701844 6.917131 13.391366 28 6 0 0.532261 8.290731 13.584712 29 6 0 0.734572 9.179568 12.524840 30 6 0 1.101595 8.693338 11.284912 31 6 0 0.152073 8.786245 14.868941 32 1 0 4.999127 8.114553 0.469854 33 1 0 4.645931 5.110875 3.316838 34 1 0 1.267079 6.266252 3.226285 35 1 0 -0.180081 9.936463 1.642539 36 1 0 2.637969 8.887359 6.627331 37 1 0 1.614050 4.623522 9.985536 38 1 0 1.201950 5.376803 12.016282 39 1 0 0.547069 6.233943 14.213269 40 1 0 0.602729 10.240433 12.678915 41 1 0 1.259834 9.370013 10.458554 42 1 0 4.745252 8.537390 5.020327 43 1 0 5.057009 6.840053 5.455607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061379 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780624 4.443752 4.555198 0.964812 0.000000 6 N 6.844383 5.183649 5.417741 4.155315 4.673462 7 N 6.499661 5.211783 3.444940 4.008931 4.628675 8 N 5.327643 5.309042 3.604984 2.867283 3.621144 9 N 2.596559 7.624406 4.730260 4.191070 4.235417 10 N 9.324324 14.572525 11.555870 11.686223 11.591436 11 C 7.251180 5.110053 4.642768 4.574248 5.106138 12 C 5.598218 5.280070 4.839558 3.007006 3.667634 13 C 4.273581 5.769324 2.962029 2.344149 3.189729 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515063 3.609878 2.357350 2.456711 2.515620 16 C 5.021629 2.342412 3.625211 2.776889 2.478478 17 C 6.308382 1.345883 4.084861 4.159593 3.808995 18 C 7.042499 2.369018 3.624460 5.046846 4.811231 19 C 6.698348 3.614244 2.370423 4.869083 4.825962 20 C 5.531784 4.065520 1.370758 3.753574 3.869401 21 C 2.805792 5.808300 2.856881 2.389977 2.684933 22 C 1.767684 6.648093 4.167697 2.855954 2.967693 23 C 1.683940 8.378173 6.582271 4.419306 4.346304 24 C 2.555932 8.518782 6.050613 4.884166 4.850335 25 C 3.983919 9.739928 7.053200 6.339976 6.281832 26 C 4.668497 10.808014 8.402866 7.281489 7.189837 27 C 6.043542 11.980122 9.415934 8.618155 8.518564 28 C 6.746620 12.188982 9.271737 9.107838 9.025412 29 C 6.300377 11.259194 8.072056 8.381724 8.327962 30 C 4.995661 10.007295 6.871802 7.002018 6.964619 31 C 8.168894 13.495471 10.515168 10.530642 10.440653 32 H 8.279960 5.354382 5.189014 5.585651 6.052752 33 H 5.063363 5.665235 5.461222 2.689058 3.346023 34 H 4.731060 2.552091 4.517681 2.432074 1.978186 35 H 8.028246 2.585220 4.534032 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142720 7.646037 5.189884 5.071800 38 H 4.376775 10.838722 8.782627 7.122116 7.016994 39 H 6.727282 12.830932 10.437950 9.398328 9.282551 40 H 7.132943 11.617349 8.206404 9.012353 8.971443 41 H 4.948443 9.342692 5.934944 6.573759 6.569000 42 H 4.906926 6.217462 2.327463 3.293060 4.057093 43 H 3.944127 6.634431 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799754 14.336606 13 C 3.584748 2.424092 1.438577 4.690167 12.118503 14 C 4.257224 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621745 12.013108 16 C 4.128957 3.707500 3.435529 5.555873 12.865216 17 C 4.739474 4.269671 4.386698 6.596370 13.653348 18 C 5.442744 4.455819 4.869029 6.835584 13.626792 19 C 5.496148 3.992868 4.448829 6.124678 12.862973 20 C 4.920893 3.306764 3.458129 5.023968 12.074682 21 C 5.697208 4.539466 3.750746 2.372510 9.903793 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483333 7.956755 6.840788 2.298984 7.750849 24 C 8.862135 7.982520 7.015903 1.337236 6.839944 25 C 10.280801 9.280530 8.375347 2.432201 5.372172 26 C 11.296730 10.455776 9.466785 3.707312 4.818527 27 C 12.609017 11.668510 10.729072 4.845613 3.498969 28 C 12.992475 11.834469 11.018373 5.045460 2.586909 29 C 12.126357 10.815541 10.102168 4.204044 3.501724 30 C 10.758557 9.499752 8.753996 2.822808 4.819816 31 C 14.394059 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314733 33 H 2.145550 3.227011 2.126848 6.626832 14.082094 34 H 3.977155 4.111129 3.583501 5.762961 13.094672 35 H 6.245292 5.346588 5.871731 7.753992 14.288335 36 H 6.177095 4.664123 4.143041 2.547604 9.700063 37 H 9.221227 8.864561 7.693168 3.331043 7.686488 38 H 11.161201 10.527277 9.446363 4.062426 5.616076 39 H 13.418397 12.578628 11.588894 5.805576 3.479034 40 H 12.606885 11.148157 10.545011 4.840410 3.483190 41 H 10.143013 8.741480 8.103976 2.459256 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960935 43 H 4.001980 3.235300 2.078205 4.646491 11.916996 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068247 3.706988 3.553290 2.558529 1.394249 17 C 4.464840 4.654801 4.681795 3.822807 2.388312 18 C 4.829428 5.421918 5.065572 4.349001 2.789473 19 C 4.705824 5.310036 4.400141 3.843200 2.413313 20 C 4.257868 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522047 3.585307 2.558310 3.597331 23 C 8.810224 7.226370 5.645935 4.717364 5.816127 24 C 8.980095 7.635350 5.698166 4.777196 5.733537 25 C 10.333736 9.060108 7.016693 6.142638 7.003924 26 C 11.459227 10.042818 8.131845 7.273149 8.208391 27 C 12.714977 11.361642 9.365683 8.529208 9.400270 28 C 12.954631 11.784580 9.624467 8.810891 9.551338 29 C 11.976523 10.966121 8.708477 7.909774 8.544229 30 C 10.638511 9.595865 7.369724 6.539950 7.217708 31 C 14.323017 13.191636 10.995853 10.203600 10.903066 32 H 1.077182 3.124939 4.439164 5.192285 4.710314 33 H 3.142129 1.075976 2.843078 3.315959 3.998920 34 H 4.270102 3.491403 3.787465 2.786791 2.173575 35 H 5.594874 6.364032 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906645 2.184959 2.662871 37 H 9.652970 7.958313 6.555196 5.661019 6.775030 38 H 11.450484 9.888707 8.170371 7.317115 8.344240 39 H 13.592614 12.154193 10.243025 9.413916 10.328702 40 H 12.348778 11.493776 9.159900 8.402483 8.915601 41 H 9.914944 9.036225 6.734866 5.929262 6.484220 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384238 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541752 4.672921 4.970163 4.255711 2.982605 22 C 4.477660 5.648436 6.065571 5.463702 4.270988 23 C 6.409070 7.601734 8.196472 7.757488 6.631768 24 C 6.519629 7.605299 7.969100 7.362840 6.276773 25 C 7.820448 8.817042 9.060657 8.394191 7.386410 26 C 8.935027 9.967886 10.305245 9.708650 8.692781 27 C 10.156715 11.126685 11.373096 10.733007 9.773912 28 C 10.394774 11.263644 11.339580 10.606150 9.728413 29 C 9.460370 10.265132 10.226470 9.421727 8.585557 30 C 8.139176 9.001236 9.030697 8.243691 7.338584 31 C 11.752283 12.573121 12.587753 11.835167 11.010181 32 H 4.711196 4.820893 5.014513 4.970341 4.786034 33 H 4.038453 5.139223 6.064688 6.009276 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262564 8.460769 9.133947 8.766016 7.656206 38 H 8.974814 10.075891 10.551274 10.042988 8.984580 39 H 11.033703 12.027651 12.334389 11.736918 10.766976 40 H 9.877110 10.584378 10.405799 9.537260 8.792071 41 H 7.477797 8.271756 8.187964 7.327395 6.460649 42 H 4.063708 5.011429 5.099783 4.184248 2.939016 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010457 4.719319 3.011774 2.500729 1.397178 27 C 7.205016 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203006 4.253064 2.785264 29 C 6.454879 5.534888 4.956617 3.746843 2.414286 30 C 5.092367 4.154119 3.784283 2.471717 1.397916 31 C 8.775005 7.728047 6.605788 5.681092 4.213312 32 H 6.493450 7.732352 9.825940 9.944630 11.274392 33 H 4.644019 5.315294 6.714486 7.299640 8.749057 34 H 3.870530 4.583444 6.219694 6.559725 7.924878 35 H 6.000108 7.053456 9.130954 8.871199 9.900870 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931295 38 H 6.191050 4.831543 2.704730 2.735678 2.158687 39 H 8.137433 6.859310 5.045370 4.639825 3.394118 40 H 6.934153 6.174696 5.898707 4.612131 3.394926 41 H 4.461771 3.764199 4.055198 2.659209 2.141463 42 H 2.690030 3.883689 6.084165 5.897227 7.090285 43 H 2.824691 3.557195 5.283769 5.475853 6.797069 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381502 0.000000 31 C 3.708230 2.445212 1.428048 2.447207 3.708840 32 H 12.433707 13.669891 13.855808 12.831343 11.510483 33 H 9.619305 10.968796 11.509257 10.800013 9.427967 34 H 8.924536 10.201569 10.579957 9.758796 8.417815 35 H 11.140975 12.162611 12.076066 10.946870 9.806295 36 H 6.237844 7.306336 7.293499 6.203944 4.908273 37 H 2.876026 4.206238 5.250976 5.289527 4.302835 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288229 9.436560 9.547713 8.533209 7.248833 43 H 7.799596 9.052606 9.415952 8.609927 7.284282 31 32 33 34 35 31 C 0.000000 32 H 15.207853 0.000000 33 H 12.928812 4.153570 0.000000 34 H 11.964325 4.994227 3.572078 0.000000 35 H 13.280477 5.614156 7.027089 4.251232 0.000000 36 H 8.608951 6.639790 5.408614 4.507400 5.821527 37 H 6.581283 10.686170 7.341754 6.964656 10.052456 38 H 4.567735 12.459286 9.360130 8.835124 11.415562 39 H 2.664615 14.568423 11.695903 11.010599 13.124811 40 H 2.667203 13.149480 11.415267 10.275587 11.068278 41 H 4.584696 10.739302 8.978308 7.870140 8.950774 42 H 10.869886 4.577122 3.827890 4.524858 6.133985 43 H 10.791521 5.146400 2.780894 4.434263 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589912 2.204809 0.000000 39 H 8.304151 4.648185 2.447511 0.000000 40 H 6.526459 6.310843 4.945002 4.290606 0.000000 41 H 4.100059 4.783136 4.286676 4.943769 2.473746 42 H 2.673122 7.055217 8.455038 10.365364 8.872137 43 H 3.378780 6.106327 7.748872 9.869324 9.142175 41 42 43 41 H 0.000000 42 H 6.512734 0.000000 43 H 6.771168 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356219 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708423360 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356301439 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1138. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2003 764. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1138. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1692 219. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000527 -0.000000138 -0.000000318 2 9 -0.000001738 0.000001573 0.000000683 3 9 0.000000272 -0.000000016 0.000000092 4 8 -0.000001157 0.000000030 -0.000000426 5 1 -0.000001229 0.000000367 -0.000000158 6 7 -0.000002106 -0.000000197 -0.000001005 7 7 -0.000001088 -0.000000333 -0.000000707 8 7 -0.000001184 -0.000000416 -0.000000839 9 7 0.000000603 -0.000000170 0.000000096 10 7 0.000003292 -0.000000417 0.000000918 11 6 -0.000001675 -0.000000216 -0.000000829 12 6 -0.000001785 -0.000000340 -0.000000976 13 6 -0.000000662 -0.000000525 -0.000000706 14 6 -0.000000626 -0.000000025 -0.000000312 15 6 -0.000000655 0.000000358 0.000000115 16 6 -0.000001184 0.000000812 0.000000236 17 6 -0.000001227 0.000001193 0.000000561 18 6 -0.000000752 0.000001204 0.000000745 19 6 -0.000000249 0.000000839 0.000000585 20 6 -0.000000223 0.000000392 0.000000265 21 6 -0.000000051 -0.000000091 -0.000000111 22 6 0.000000027 -0.000000147 -0.000000075 23 6 0.000000018 -0.000000199 -0.000000183 24 6 0.000000619 -0.000000213 0.000000051 25 6 0.000001161 -0.000000255 0.000000226 26 6 0.000001184 -0.000000337 0.000000171 27 6 0.000001721 -0.000000391 0.000000345 28 6 0.000002272 -0.000000342 0.000000591 29 6 0.000002276 -0.000000257 0.000000642 30 6 0.000001720 -0.000000229 0.000000466 31 6 0.000002831 -0.000000373 0.000000795 32 1 -0.000001769 -0.000000116 -0.000000787 33 1 -0.000001960 -0.000000380 -0.000001094 34 1 -0.000001582 0.000000818 0.000000093 35 1 -0.000000772 0.000001544 0.000001035 36 1 0.000000368 -0.000000129 0.000000035 37 1 -0.000000110 -0.000000219 -0.000000249 38 1 0.000000762 -0.000000353 -0.000000008 39 1 0.000001735 -0.000000433 0.000000305 40 1 0.000002686 -0.000000236 0.000000838 41 1 0.000001709 -0.000000168 0.000000524 42 1 -0.000000239 -0.000000651 -0.000000655 43 1 -0.000000704 -0.000000818 -0.000000977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003292 RMS 0.000000947 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 140 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= 1.00D-11 DEPred=-1.61D-12 R=-6.21D+00 Trust test=-6.21D+00 RLast= 5.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-2.46958044D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002058 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91887 -0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 -0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 -0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 -0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 -0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 -0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 -0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 -0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 -0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 -0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 -0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 -0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85223 -0.00000 0.00000 -0.00000 -0.00000 -2.85223 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09301 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90183 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 -0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00000 -0.00000 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07766 -0.00000 0.00000 -0.00003 -0.00003 -3.07769 D80 0.06461 -0.00000 0.00000 -0.00003 -0.00003 0.06458 D81 0.07535 -0.00000 0.00000 -0.00003 -0.00003 0.07532 D82 -3.06556 -0.00000 0.00000 -0.00003 -0.00003 -3.06560 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00000 -0.00000 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 -0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.686825D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233978 5.336064 7.763115 2 9 0 -0.209403 7.358271 1.454106 3 9 0 3.029550 10.099841 4.840813 4 8 0 2.783134 5.893664 5.091164 5 1 0 1.838048 5.707570 5.036013 6 7 0 4.851967 6.240115 1.504167 7 7 0 4.808762 8.241238 2.550050 8 7 0 4.710840 7.232907 3.444442 9 7 0 1.916310 7.709220 8.767770 10 7 0 -0.156716 9.187810 15.911224 11 6 0 4.895024 7.593332 1.406764 12 6 0 4.725922 6.052026 2.801494 13 6 0 4.463371 7.507983 4.834621 14 6 0 2.973945 7.286569 5.178664 15 6 0 2.074389 8.054478 4.161653 16 6 0 1.282075 7.344782 3.260265 17 6 0 0.549352 8.050803 2.323642 18 6 0 0.525397 9.443962 2.303933 19 6 0 1.347036 10.131585 3.171368 20 6 0 2.119880 9.440130 4.055791 21 6 0 2.621985 7.813804 6.505054 22 6 0 2.249859 7.098283 7.625130 23 6 0 1.780211 5.496556 9.376804 24 6 0 1.658578 6.838349 9.749277 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069390 6.441028 12.146910 27 6 0 0.701807 6.917129 13.391356 28 6 0 0.532259 8.290732 13.584710 29 6 0 0.734607 9.179572 12.524847 30 6 0 1.101630 8.693341 11.284919 31 6 0 0.152069 8.786247 14.868939 32 1 0 4.999119 8.114561 0.469851 33 1 0 4.645943 5.110882 3.316837 34 1 0 1.267083 6.266244 3.226289 35 1 0 -0.180098 9.936448 1.642545 36 1 0 2.637967 8.887359 6.627330 37 1 0 1.614065 4.623521 9.985538 38 1 0 1.201885 5.376798 12.016266 39 1 0 0.547002 6.233939 14.213251 40 1 0 0.602791 10.240439 12.678928 41 1 0 1.259898 9.370018 10.458569 42 1 0 4.745250 8.537398 5.020325 43 1 0 5.057015 6.840063 5.455604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061376 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443751 4.555198 0.964812 0.000000 6 N 6.844385 5.183652 5.417739 4.155315 4.673462 7 N 6.499661 5.211785 3.444938 4.008931 4.628675 8 N 5.327644 5.309043 3.604982 2.867283 3.621144 9 N 2.596559 7.624402 4.730261 4.191070 4.235416 10 N 9.324325 14.572516 11.555868 11.686223 11.591435 11 C 7.251181 5.110056 4.642766 4.574249 5.106138 12 C 5.598220 5.280072 4.839557 3.007007 3.667634 13 C 4.273582 5.769325 2.962028 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408634 1.950346 15 C 4.515061 3.609878 2.357350 2.456711 2.515620 16 C 5.021626 2.342412 3.625211 2.776889 2.478477 17 C 6.308379 1.345883 4.084861 4.159593 3.808994 18 C 7.042496 2.369018 3.624460 5.046845 4.811231 19 C 6.698346 3.614244 2.370423 4.869083 4.825962 20 C 5.531783 4.065520 1.370758 3.753574 3.869401 21 C 2.805792 5.808299 2.856881 2.389977 2.684932 22 C 1.767684 6.648090 4.167697 2.855954 2.967693 23 C 1.683940 8.378167 6.582271 4.419306 4.346302 24 C 2.555932 8.518776 6.050613 4.884166 4.850333 25 C 3.983919 9.739921 7.053200 6.339976 6.281830 26 C 4.668498 10.807992 8.402868 7.281489 7.189830 27 C 6.043543 11.980102 9.415935 8.618155 8.518558 28 C 6.746620 12.188974 9.271736 9.107838 9.025411 29 C 6.300378 11.259200 8.072053 8.381724 8.327966 30 C 4.995661 10.007303 6.871799 7.002018 6.964623 31 C 8.168895 13.495462 10.515167 10.530642 10.440652 32 H 8.279960 5.354384 5.189012 5.585651 6.052752 33 H 5.063365 5.665237 5.461221 2.689059 3.346024 34 H 4.731058 2.552091 4.517681 2.432074 1.978185 35 H 8.028242 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142714 7.646037 5.189883 5.071798 38 H 4.376776 10.838689 8.782632 7.122116 7.016983 39 H 6.727282 12.830902 10.437952 9.398327 9.282541 40 H 7.132944 11.617365 8.206399 9.012353 8.971450 41 H 4.948443 9.342715 5.934938 6.573760 6.569011 42 H 4.906927 6.217463 2.327462 3.293060 4.057093 43 H 3.944129 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799755 14.336607 13 C 3.584748 2.424092 1.438577 4.690168 12.118505 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621744 12.013105 16 C 4.128959 3.707501 3.435530 5.555870 12.865210 17 C 4.739476 4.269672 4.386699 6.596366 13.653340 18 C 5.442745 4.455820 4.869030 6.835580 13.626784 19 C 5.496149 3.992868 4.448829 6.124675 12.862966 20 C 4.920892 3.306763 3.458128 5.023966 12.074678 21 C 5.697209 4.539466 3.750746 2.372510 9.903793 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483335 7.956756 6.840790 2.298984 7.750850 24 C 8.862137 7.982521 7.015905 1.337236 6.839945 25 C 10.280803 9.280531 8.375348 2.432201 5.372172 26 C 11.296736 10.455782 9.466793 3.707313 4.818527 27 C 12.609022 11.668516 10.729080 4.845613 3.498969 28 C 12.992476 11.834469 11.018374 5.045460 2.586909 29 C 12.126354 10.815535 10.102162 4.204043 3.501724 30 C 10.758553 9.499746 8.753990 2.822806 4.819816 31 C 14.394060 13.180927 12.398160 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314732 33 H 2.145550 3.227011 2.126848 6.626834 14.082097 34 H 3.977157 4.111130 3.583502 5.762958 13.094667 35 H 6.245295 5.346590 5.871732 7.753987 14.288324 36 H 6.177095 4.664122 4.143041 2.547604 9.700062 37 H 9.221228 8.864562 7.693169 3.331043 7.686491 38 H 11.161211 10.527290 9.446378 4.062428 5.616076 39 H 13.418405 12.578637 11.588906 5.805577 3.479034 40 H 12.606878 11.148146 10.545001 4.840408 3.483190 41 H 10.143006 8.741468 8.103963 2.459253 5.636616 42 H 4.201460 2.488775 2.046042 4.767822 11.960936 43 H 4.001980 3.235301 2.078205 4.646494 11.917000 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706990 3.553291 2.558529 1.394249 17 C 4.464841 4.654803 4.681796 3.822807 2.388312 18 C 4.829429 5.421920 5.065573 4.349001 2.789473 19 C 4.705824 5.310037 4.400141 3.843200 2.413313 20 C 4.257867 4.454657 3.135557 2.574508 1.390433 21 C 5.586401 4.609422 2.504910 1.470089 2.418535 22 C 6.775696 5.522048 3.585308 2.558310 3.597329 23 C 8.810225 7.226372 5.645937 4.717364 5.816125 24 C 8.980095 7.635352 5.698168 4.777196 5.733535 25 C 10.333737 9.060110 7.016695 6.142638 7.003922 26 C 11.459233 10.042826 8.131855 7.273151 8.208385 27 C 12.714982 11.361649 9.365692 8.529209 9.400264 28 C 12.954631 11.784582 9.624469 8.810891 9.551335 29 C 11.976519 10.966117 8.708471 7.909773 8.544230 30 C 10.638506 9.595861 7.369717 6.539949 7.217710 31 C 14.323017 13.191638 10.995854 10.203600 10.903063 32 H 1.077182 3.124939 4.439164 5.192284 4.710314 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270104 3.491405 3.787466 2.786791 2.173575 35 H 5.594876 6.364034 6.135845 5.428994 3.869163 36 H 5.832935 5.199586 2.906645 2.184959 2.662870 37 H 9.652970 7.958314 6.555197 5.661019 6.775028 38 H 11.450495 9.888720 8.170389 7.317118 8.344231 39 H 13.592622 12.154204 10.243039 9.413918 10.328694 40 H 12.348770 11.493768 9.159888 8.402481 8.915604 41 H 9.914935 9.036216 6.734850 5.929259 6.484227 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672920 4.970162 4.255710 2.982605 22 C 4.477658 5.648433 6.065568 5.463700 4.270986 23 C 6.409066 7.601729 8.196467 7.757485 6.631766 24 C 6.519626 7.605294 7.969095 7.362836 6.276771 25 C 7.820444 8.817036 9.060651 8.394186 7.386407 26 C 8.935014 9.967869 10.305228 9.708638 8.692775 27 C 10.156703 11.126668 11.373080 10.732996 9.773906 28 C 10.394769 11.263637 11.339573 10.606144 9.728410 29 C 9.460373 10.265136 10.226473 9.421728 8.585556 30 C 8.139181 9.001242 9.030702 8.243694 7.338585 31 C 11.752279 12.573113 12.587745 11.835161 11.010177 32 H 4.711198 4.820895 5.014514 4.970341 4.786033 33 H 4.038455 5.139225 6.064689 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893363 2.680818 37 H 7.262560 8.460764 9.133942 8.766013 7.656204 38 H 8.974795 10.075865 10.551249 10.042972 8.984572 39 H 11.033686 12.027627 12.334365 11.736903 10.766968 40 H 9.877119 10.584390 10.405810 9.537266 8.792073 41 H 7.477811 8.271774 8.187981 7.327405 6.460654 42 H 4.063709 5.011431 5.099784 4.184249 2.939017 43 H 4.395956 5.620863 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010458 4.719320 3.011774 2.500730 1.397178 27 C 7.205017 5.973160 4.392905 3.766477 2.413976 28 C 7.397023 6.315748 5.203007 4.253064 2.785264 29 C 6.454876 5.534887 4.956618 3.746843 2.414286 30 C 5.092365 4.154118 3.784285 2.471717 1.397916 31 C 8.775005 7.728047 6.605790 5.681092 4.213312 32 H 6.493450 7.732352 9.825941 9.944631 11.274392 33 H 4.644019 5.315296 6.714489 7.299642 8.749060 34 H 3.870529 4.583442 6.219690 6.559722 7.924874 35 H 6.000106 7.053453 9.130948 8.871193 9.900862 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478534 1.077196 2.227838 2.931297 38 H 6.191054 4.831545 2.704730 2.735678 2.158688 39 H 8.137435 6.859311 5.045370 4.639825 3.394118 40 H 6.934149 6.174694 5.898709 4.612131 3.394926 41 H 4.461767 3.764197 4.055200 2.659209 2.141463 42 H 2.690030 3.883690 6.084167 5.897229 7.090287 43 H 2.824692 3.557196 5.283773 5.475856 6.797073 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381501 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433711 13.669894 13.855808 12.831338 11.510478 33 H 9.619314 10.968804 11.509260 10.800011 9.427964 34 H 8.924523 10.201557 10.579953 9.758800 8.417820 35 H 11.140955 12.162590 12.076057 10.946874 9.806301 36 H 6.237847 7.306337 7.293498 6.203940 4.908270 37 H 2.876027 4.206239 5.250979 5.289530 4.302838 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288241 9.436571 9.547714 8.533200 7.248823 43 H 7.799612 9.052620 9.415956 8.609919 7.284272 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928815 4.153570 0.000000 34 H 11.964320 4.994228 3.572080 0.000000 35 H 13.280467 5.614158 7.027091 4.251232 0.000000 36 H 8.608950 6.639789 5.408614 4.507399 5.821526 37 H 6.581285 10.686171 7.341756 6.964652 10.052450 38 H 4.567735 12.459294 9.360144 8.835103 11.415532 39 H 2.664615 14.568429 11.695915 11.010581 13.124782 40 H 2.667203 13.149472 11.415260 10.275597 11.068292 41 H 4.584696 10.739294 8.978300 7.870154 8.950794 42 H 10.869887 4.577122 3.827890 4.524859 6.133986 43 H 10.791524 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589917 2.204807 0.000000 39 H 8.304154 4.648186 2.447511 0.000000 40 H 6.526454 6.310847 4.945001 4.290606 0.000000 41 H 4.100052 4.783140 4.286676 4.943769 2.473745 42 H 2.673122 7.055218 8.455059 10.365381 8.872121 43 H 3.378780 6.106330 7.748900 9.869345 9.142159 41 42 43 41 H 0.000000 42 H 6.512714 0.000000 43 H 6.771146 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356216 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709162976 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357041062 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2922 937. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3191 992. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000540 -0.000000144 -0.000000346 2 9 -0.000001732 0.000001590 0.000000696 3 9 0.000000255 -0.000000012 0.000000083 4 8 -0.000001138 0.000000032 -0.000000414 5 1 -0.000001232 0.000000374 -0.000000160 6 7 -0.000002123 -0.000000216 -0.000000993 7 7 -0.000001101 -0.000000337 -0.000000716 8 7 -0.000001166 -0.000000424 -0.000000802 9 7 0.000000608 -0.000000166 0.000000086 10 7 0.000003293 -0.000000415 0.000000925 11 6 -0.000001657 -0.000000197 -0.000000827 12 6 -0.000001787 -0.000000338 -0.000001002 13 6 -0.000000655 -0.000000523 -0.000000716 14 6 -0.000000636 -0.000000071 -0.000000253 15 6 -0.000000684 0.000000453 0.000000067 16 6 -0.000001207 0.000000809 0.000000226 17 6 -0.000001228 0.000001200 0.000000547 18 6 -0.000000739 0.000001203 0.000000755 19 6 -0.000000231 0.000000759 0.000000605 20 6 -0.000000224 0.000000409 0.000000255 21 6 -0.000000035 -0.000000128 -0.000000110 22 6 0.000000064 -0.000000107 -0.000000108 23 6 0.000000010 -0.000000207 -0.000000153 24 6 0.000000576 -0.000000209 0.000000043 25 6 0.000001180 -0.000000259 0.000000246 26 6 0.000001183 -0.000000328 0.000000181 27 6 0.000001739 -0.000000353 0.000000354 28 6 0.000002271 -0.000000339 0.000000591 29 6 0.000002250 -0.000000279 0.000000659 30 6 0.000001713 -0.000000219 0.000000480 31 6 0.000002837 -0.000000389 0.000000757 32 1 -0.000001768 -0.000000116 -0.000000790 33 1 -0.000001962 -0.000000383 -0.000001089 34 1 -0.000001582 0.000000821 0.000000089 35 1 -0.000000772 0.000001545 0.000001029 36 1 0.000000375 -0.000000126 0.000000033 37 1 -0.000000110 -0.000000235 -0.000000229 38 1 0.000000780 -0.000000368 -0.000000015 39 1 0.000001742 -0.000000430 0.000000306 40 1 0.000002679 -0.000000244 0.000000835 41 1 0.000001697 -0.000000168 0.000000512 42 1 -0.000000240 -0.000000647 -0.000000651 43 1 -0.000000704 -0.000000819 -0.000000983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003293 RMS 0.000000946 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 0.000000009 Search for a local minimum. Step number 141 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= 1.55D-11 DEPred=-2.69D-12 R=-5.75D+00 Trust test=-5.75D+00 RLast= 6.71D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-1.90977856D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001775 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 0.00000 0.00000 2.91887 R19 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 -0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 -0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 -0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 -0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 -0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 -0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 -0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 -0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 -0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 -0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13432 D5 -2.85223 0.00000 0.00000 0.00000 0.00000 -2.85223 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09301 D46 -3.03093 0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90183 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00000 0.00000 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07769 0.00000 0.00000 0.00003 0.00003 -3.07766 D80 0.06458 0.00000 0.00000 0.00003 0.00003 0.06461 D81 0.07532 0.00000 0.00000 0.00003 0.00003 0.07534 D82 -3.06560 0.00000 0.00000 0.00003 0.00003 -3.06557 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 -0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.009896D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233968 5.336064 7.763113 2 9 0 -0.209399 7.358285 1.454100 3 9 0 3.029557 10.099841 4.840815 4 8 0 2.783126 5.893664 5.091162 5 1 0 1.838039 5.707573 5.036010 6 7 0 4.851964 6.240108 1.504169 7 7 0 4.808766 8.241231 2.550052 8 7 0 4.710839 7.232900 3.444444 9 7 0 1.916308 7.709221 8.767770 10 7 0 -0.156711 9.187807 15.911227 11 6 0 4.895027 7.593325 1.406766 12 6 0 4.725917 6.052019 2.801496 13 6 0 4.463369 7.507977 4.834623 14 6 0 2.973942 7.286568 5.178664 15 6 0 2.074390 8.054482 4.161651 16 6 0 1.282075 7.344789 3.260261 17 6 0 0.549357 8.050813 2.323637 18 6 0 0.525408 9.443973 2.303930 19 6 0 1.347047 10.131592 3.171367 20 6 0 2.119886 9.440133 4.055791 21 6 0 2.621983 7.813804 6.505053 22 6 0 2.249854 7.098283 7.625130 23 6 0 1.780203 5.496557 9.376803 24 6 0 1.658575 6.838349 9.749277 25 6 0 1.271825 7.320941 11.080665 26 6 0 1.069421 6.441030 12.146918 27 6 0 0.701839 6.917131 13.391365 28 6 0 0.532261 8.290731 13.584712 29 6 0 0.734577 9.179568 12.524841 30 6 0 1.101600 8.693339 11.284913 31 6 0 0.152073 8.786245 14.868941 32 1 0 4.999125 8.114554 0.469854 33 1 0 4.645933 5.110876 3.316838 34 1 0 1.267080 6.266251 3.226285 35 1 0 -0.180084 9.936461 1.642539 36 1 0 2.637969 8.887359 6.627331 37 1 0 1.614052 4.623522 9.985537 38 1 0 1.201941 5.376803 12.016279 39 1 0 0.547060 6.233943 14.213266 40 1 0 0.602738 10.240434 12.678917 41 1 0 1.259843 9.370014 10.458556 42 1 0 4.745252 8.537391 5.020327 43 1 0 5.057009 6.840054 5.455607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061379 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780624 4.443752 4.555198 0.964812 0.000000 6 N 6.844384 5.183649 5.417741 4.155315 4.673462 7 N 6.499661 5.211783 3.444940 4.008931 4.628675 8 N 5.327643 5.309042 3.604984 2.867283 3.621144 9 N 2.596559 7.624406 4.730260 4.191070 4.235417 10 N 9.324325 14.572524 11.555870 11.686223 11.591436 11 C 7.251180 5.110053 4.642768 4.574248 5.106138 12 C 5.598218 5.280071 4.839558 3.007006 3.667634 13 C 4.273581 5.769324 2.962029 2.344149 3.189729 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515063 3.609878 2.357350 2.456711 2.515620 16 C 5.021628 2.342412 3.625211 2.776889 2.478478 17 C 6.308381 1.345883 4.084861 4.159593 3.808994 18 C 7.042498 2.369018 3.624460 5.046846 4.811231 19 C 6.698347 3.614244 2.370423 4.869083 4.825962 20 C 5.531784 4.065520 1.370758 3.753574 3.869401 21 C 2.805792 5.808300 2.856881 2.389977 2.684933 22 C 1.767684 6.648093 4.167697 2.855954 2.967693 23 C 1.683940 8.378172 6.582271 4.419306 4.346303 24 C 2.555932 8.518781 6.050613 4.884166 4.850335 25 C 3.983919 9.739927 7.053200 6.339976 6.281832 26 C 4.668497 10.808011 8.402867 7.281489 7.189836 27 C 6.043542 11.980120 9.415934 8.618155 8.518564 28 C 6.746620 12.188981 9.271736 9.107838 9.025412 29 C 6.300377 11.259195 8.072056 8.381724 8.327963 30 C 4.995661 10.007296 6.871802 7.002018 6.964619 31 C 8.168894 13.495470 10.515168 10.530642 10.440653 32 H 8.279960 5.354382 5.189014 5.585651 6.052752 33 H 5.063363 5.665235 5.461222 2.689058 3.346023 34 H 4.731060 2.552091 4.517681 2.432074 1.978186 35 H 8.028246 2.585220 4.534032 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142719 7.646037 5.189884 5.071799 38 H 4.376775 10.838717 8.782628 7.122116 7.016993 39 H 6.727282 12.830928 10.437950 9.398328 9.282549 40 H 7.132943 11.617352 8.206403 9.012353 8.971444 41 H 4.948443 9.342696 5.934943 6.573760 6.569002 42 H 4.906926 6.217462 2.327463 3.293060 4.057093 43 H 3.944127 6.634431 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799754 14.336606 13 C 3.584748 2.424092 1.438577 4.690167 12.118504 14 C 4.257224 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621745 12.013108 16 C 4.128957 3.707500 3.435529 5.555873 12.865215 17 C 4.739474 4.269671 4.386698 6.596370 13.653347 18 C 5.442744 4.455819 4.869029 6.835584 13.626791 19 C 5.496148 3.992868 4.448829 6.124678 12.862972 20 C 4.920893 3.306764 3.458129 5.023968 12.074681 21 C 5.697208 4.539466 3.750746 2.372510 9.903793 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483334 7.956755 6.840789 2.298984 7.750849 24 C 8.862135 7.982520 7.015904 1.337236 6.839944 25 C 10.280802 9.280530 8.375347 2.432201 5.372172 26 C 11.296730 10.455776 9.466786 3.707312 4.818527 27 C 12.609018 11.668511 10.729073 4.845613 3.498969 28 C 12.992475 11.834469 11.018373 5.045460 2.586909 29 C 12.126356 10.815540 10.102167 4.204044 3.501724 30 C 10.758556 9.499751 8.753995 2.822808 4.819816 31 C 14.394059 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314733 33 H 2.145550 3.227011 2.126848 6.626833 14.082094 34 H 3.977155 4.111129 3.583501 5.762961 13.094671 35 H 6.245293 5.346588 5.871731 7.753991 14.288334 36 H 6.177095 4.664123 4.143041 2.547604 9.700063 37 H 9.221227 8.864561 7.693168 3.331043 7.686488 38 H 11.161202 10.527279 9.446365 4.062426 5.616076 39 H 13.418398 12.578629 11.588896 5.805576 3.479034 40 H 12.606884 11.148156 10.545009 4.840410 3.483190 41 H 10.143012 8.741478 8.103974 2.459255 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960935 43 H 4.001980 3.235300 2.078205 4.646492 11.916997 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068247 3.706988 3.553290 2.558529 1.394249 17 C 4.464840 4.654802 4.681795 3.822807 2.388312 18 C 4.829428 5.421918 5.065573 4.349001 2.789473 19 C 4.705824 5.310036 4.400141 3.843200 2.413313 20 C 4.257868 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522047 3.585307 2.558310 3.597331 23 C 8.810224 7.226370 5.645936 4.717364 5.816127 24 C 8.980095 7.635350 5.698166 4.777196 5.733537 25 C 10.333736 9.060108 7.016693 6.142638 7.003924 26 C 11.459228 10.042819 8.131846 7.273149 8.208390 27 C 12.714978 11.361643 9.365684 8.529208 9.400270 28 C 12.954631 11.784580 9.624468 8.810891 9.551337 29 C 11.976523 10.966120 8.708476 7.909774 8.544230 30 C 10.638510 9.595864 7.369723 6.539950 7.217708 31 C 14.323017 13.191637 10.995853 10.203600 10.903065 32 H 1.077182 3.124939 4.439164 5.192284 4.710314 33 H 3.142129 1.075976 2.843078 3.315959 3.998920 34 H 4.270102 3.491403 3.787466 2.786791 2.173575 35 H 5.594875 6.364033 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906645 2.184959 2.662871 37 H 9.652970 7.958313 6.555196 5.661019 6.775030 38 H 11.450486 9.888708 8.170374 7.317115 8.344238 39 H 13.592615 12.154195 10.243027 9.413916 10.328701 40 H 12.348777 11.493775 9.159898 8.402483 8.915602 41 H 9.914943 9.036223 6.734864 5.929262 6.484221 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384238 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541752 4.672921 4.970163 4.255710 2.982605 22 C 4.477660 5.648436 6.065571 5.463701 4.270987 23 C 6.409070 7.601733 8.196471 7.757488 6.631768 24 C 6.519629 7.605298 7.969099 7.362839 6.276772 25 C 7.820447 8.817041 9.060656 8.394190 7.386409 26 C 8.935025 9.967884 10.305243 9.708648 8.692780 27 C 10.156713 11.126683 11.373094 10.733006 9.773911 28 C 10.394773 11.263643 11.339580 10.606149 9.728413 29 C 9.460371 10.265133 10.226470 9.421728 8.585557 30 C 8.139176 9.001237 9.030698 8.243692 7.338584 31 C 11.752283 12.573120 12.587752 11.835167 11.010180 32 H 4.711196 4.820894 5.014513 4.970341 4.786034 33 H 4.038453 5.139223 6.064688 6.009276 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262563 8.460768 9.133946 8.766016 7.656206 38 H 8.974812 10.075888 10.551271 10.042986 8.984579 39 H 11.033701 12.027647 12.334385 11.736916 10.766975 40 H 9.877111 10.584380 10.405801 9.537261 8.792071 41 H 7.477799 8.271758 8.187967 7.327396 6.460650 42 H 4.063708 5.011430 5.099783 4.184248 2.939016 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010457 4.719319 3.011774 2.500729 1.397178 27 C 7.205016 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203006 4.253064 2.785264 29 C 6.454878 5.534888 4.956617 3.746843 2.414286 30 C 5.092367 4.154119 3.784284 2.471717 1.397916 31 C 8.775005 7.728047 6.605789 5.681092 4.213312 32 H 6.493450 7.732352 9.825940 9.944630 11.274392 33 H 4.644019 5.315295 6.714486 7.299640 8.749057 34 H 3.870530 4.583444 6.219694 6.559725 7.924877 35 H 6.000108 7.053456 9.130953 8.871198 9.900869 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931296 38 H 6.191050 4.831543 2.704730 2.735678 2.158687 39 H 8.137433 6.859310 5.045370 4.639825 3.394118 40 H 6.934152 6.174696 5.898707 4.612131 3.394926 41 H 4.461771 3.764199 4.055199 2.659209 2.141463 42 H 2.690030 3.883689 6.084165 5.897227 7.090285 43 H 2.824691 3.557195 5.283770 5.475853 6.797070 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447207 3.708840 32 H 12.433708 13.669891 13.855808 12.831342 11.510482 33 H 9.619307 10.968797 11.509257 10.800013 9.427966 34 H 8.924534 10.201568 10.579957 9.758797 8.417816 35 H 11.140973 12.162608 12.076065 10.946871 9.806296 36 H 6.237845 7.306336 7.293499 6.203943 4.908273 37 H 2.876026 4.206238 5.250976 5.289527 4.302835 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288230 9.436562 9.547713 8.533208 7.248831 43 H 7.799598 9.052607 9.415953 8.609926 7.284280 31 32 33 34 35 31 C 0.000000 32 H 15.207853 0.000000 33 H 12.928813 4.153570 0.000000 34 H 11.964324 4.994227 3.572078 0.000000 35 H 13.280475 5.614156 7.027090 4.251232 0.000000 36 H 8.608951 6.639790 5.408614 4.507400 5.821527 37 H 6.581283 10.686170 7.341754 6.964656 10.052455 38 H 4.567735 12.459287 9.360132 8.835121 11.415558 39 H 2.664615 14.568424 11.695905 11.010596 13.124807 40 H 2.667203 13.149479 11.415266 10.275589 11.068280 41 H 4.584696 10.739301 8.978307 7.870142 8.950777 42 H 10.869886 4.577122 3.827890 4.524858 6.133985 43 H 10.791521 5.146400 2.780894 4.434263 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589912 2.204809 0.000000 39 H 8.304152 4.648185 2.447511 0.000000 40 H 6.526459 6.310843 4.945002 4.290606 0.000000 41 H 4.100058 4.783137 4.286676 4.943769 2.473746 42 H 2.673122 7.055217 8.455041 10.365367 8.872134 43 H 3.378780 6.106327 7.748876 9.869327 9.142172 41 42 43 41 H 0.000000 42 H 6.512732 0.000000 43 H 6.771165 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356218 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708497378 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356375458 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1974. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3312 2650. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1974. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2110 1790. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000527 -0.000000139 -0.000000314 2 9 -0.000001739 0.000001572 0.000000681 3 9 0.000000262 -0.000000024 0.000000085 4 8 -0.000001158 0.000000031 -0.000000425 5 1 -0.000001228 0.000000367 -0.000000158 6 7 -0.000002106 -0.000000197 -0.000001004 7 7 -0.000001087 -0.000000331 -0.000000712 8 7 -0.000001185 -0.000000418 -0.000000836 9 7 0.000000605 -0.000000169 0.000000094 10 7 0.000003291 -0.000000416 0.000000921 11 6 -0.000001676 -0.000000216 -0.000000827 12 6 -0.000001786 -0.000000342 -0.000000980 13 6 -0.000000664 -0.000000525 -0.000000703 14 6 -0.000000627 -0.000000027 -0.000000311 15 6 -0.000000657 0.000000370 0.000000112 16 6 -0.000001177 0.000000809 0.000000245 17 6 -0.000001230 0.000001190 0.000000555 18 6 -0.000000751 0.000001211 0.000000747 19 6 -0.000000246 0.000000836 0.000000589 20 6 -0.000000214 0.000000393 0.000000270 21 6 -0.000000050 -0.000000091 -0.000000110 22 6 0.000000027 -0.000000143 -0.000000079 23 6 0.000000016 -0.000000200 -0.000000186 24 6 0.000000616 -0.000000214 0.000000056 25 6 0.000001162 -0.000000255 0.000000224 26 6 0.000001186 -0.000000337 0.000000169 27 6 0.000001720 -0.000000390 0.000000349 28 6 0.000002271 -0.000000339 0.000000594 29 6 0.000002274 -0.000000255 0.000000644 30 6 0.000001719 -0.000000230 0.000000467 31 6 0.000002834 -0.000000377 0.000000786 32 1 -0.000001769 -0.000000116 -0.000000786 33 1 -0.000001960 -0.000000380 -0.000001094 34 1 -0.000001582 0.000000817 0.000000092 35 1 -0.000000772 0.000001544 0.000001035 36 1 0.000000368 -0.000000130 0.000000034 37 1 -0.000000110 -0.000000220 -0.000000249 38 1 0.000000762 -0.000000354 -0.000000007 39 1 0.000001735 -0.000000432 0.000000304 40 1 0.000002686 -0.000000237 0.000000838 41 1 0.000001709 -0.000000168 0.000000524 42 1 -0.000000239 -0.000000652 -0.000000656 43 1 -0.000000703 -0.000000818 -0.000000977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003291 RMS 0.000000947 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 142 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= -4.37D-11 DEPred=-2.01D-12 R= 2.17D+01 Trust test= 2.17D+01 RLast= 5.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-2.03281384D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001868 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 -0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91887 -0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 -0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 -0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 -0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 -0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 -0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 -0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 -0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 -0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 -0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 -0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13432 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85223 -0.00000 0.00000 -0.00000 -0.00000 -2.85223 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09301 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90183 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 -0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00000 -0.00000 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07766 -0.00000 0.00000 -0.00003 -0.00003 -3.07769 D80 0.06461 -0.00000 0.00000 -0.00003 -0.00003 0.06458 D81 0.07534 -0.00000 0.00000 -0.00003 -0.00003 0.07531 D82 -3.06557 -0.00000 0.00000 -0.00003 -0.00003 -3.06560 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00000 -0.00000 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.216148D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233979 5.336064 7.763115 2 9 0 -0.209403 7.358270 1.454106 3 9 0 3.029549 10.099841 4.840812 4 8 0 2.783135 5.893664 5.091164 5 1 0 1.838048 5.707570 5.036013 6 7 0 4.851967 6.240115 1.504167 7 7 0 4.808762 8.241238 2.550049 8 7 0 4.710840 7.232908 3.444442 9 7 0 1.916310 7.709220 8.767770 10 7 0 -0.156716 9.187810 15.911224 11 6 0 4.895024 7.593332 1.406764 12 6 0 4.725922 6.052026 2.801494 13 6 0 4.463371 7.507984 4.834621 14 6 0 2.973945 7.286569 5.178664 15 6 0 2.074389 8.054478 4.161653 16 6 0 1.282075 7.344781 3.260265 17 6 0 0.549352 8.050803 2.323642 18 6 0 0.525397 9.443962 2.303933 19 6 0 1.347035 10.131585 3.171368 20 6 0 2.119879 9.440129 4.055791 21 6 0 2.621985 7.813804 6.505054 22 6 0 2.249859 7.098283 7.625130 23 6 0 1.780212 5.496556 9.376804 24 6 0 1.658578 6.838349 9.749277 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069389 6.441028 12.146910 27 6 0 0.701805 6.917129 13.391355 28 6 0 0.532259 8.290732 13.584710 29 6 0 0.734608 9.179572 12.524847 30 6 0 1.101632 8.693341 11.284920 31 6 0 0.152069 8.786247 14.868939 32 1 0 4.999119 8.114561 0.469851 33 1 0 4.645944 5.110883 3.316837 34 1 0 1.267083 6.266243 3.226289 35 1 0 -0.180098 9.936447 1.642545 36 1 0 2.637967 8.887359 6.627330 37 1 0 1.614065 4.623521 9.985538 38 1 0 1.201882 5.376798 12.016265 39 1 0 0.546999 6.233939 14.213251 40 1 0 0.602794 10.240439 12.678929 41 1 0 1.259900 9.370018 10.458569 42 1 0 4.745250 8.537399 5.020324 43 1 0 5.057015 6.840063 5.455604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061375 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443751 4.555198 0.964812 0.000000 6 N 6.844385 5.183652 5.417739 4.155315 4.673462 7 N 6.499662 5.211785 3.444938 4.008931 4.628675 8 N 5.327644 5.309043 3.604982 2.867283 3.621144 9 N 2.596559 7.624402 4.730261 4.191070 4.235416 10 N 9.324325 14.572516 11.555868 11.686223 11.591435 11 C 7.251181 5.110056 4.642766 4.574249 5.106138 12 C 5.598220 5.280073 4.839557 3.007007 3.667634 13 C 4.273582 5.769325 2.962028 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408634 1.950346 15 C 4.515061 3.609878 2.357350 2.456711 2.515620 16 C 5.021626 2.342412 3.625211 2.776889 2.478477 17 C 6.308379 1.345883 4.084861 4.159593 3.808994 18 C 7.042495 2.369018 3.624460 5.046845 4.811231 19 C 6.698346 3.614244 2.370423 4.869083 4.825962 20 C 5.531783 4.065520 1.370758 3.753574 3.869401 21 C 2.805791 5.808299 2.856881 2.389977 2.684932 22 C 1.767684 6.648090 4.167697 2.855954 2.967693 23 C 1.683940 8.378167 6.582271 4.419306 4.346302 24 C 2.555932 8.518775 6.050613 4.884166 4.850333 25 C 3.983919 9.739921 7.053200 6.339976 6.281830 26 C 4.668498 10.807992 8.402868 7.281489 7.189830 27 C 6.043543 11.980101 9.415935 8.618155 8.518558 28 C 6.746620 12.188974 9.271736 9.107838 9.025411 29 C 6.300378 11.259201 8.072053 8.381724 8.327966 30 C 4.995661 10.007303 6.871799 7.002018 6.964624 31 C 8.168895 13.495462 10.515167 10.530642 10.440652 32 H 8.279960 5.354384 5.189012 5.585651 6.052752 33 H 5.063365 5.665237 5.461221 2.689059 3.346024 34 H 4.731058 2.552091 4.517681 2.432074 1.978185 35 H 8.028242 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142714 7.646037 5.189883 5.071798 38 H 4.376776 10.838688 8.782632 7.122116 7.016982 39 H 6.727282 12.830901 10.437952 9.398327 9.282541 40 H 7.132944 11.617366 8.206398 9.012354 8.971450 41 H 4.948443 9.342716 5.934938 6.573760 6.569011 42 H 4.906927 6.217463 2.327462 3.293060 4.057093 43 H 3.944129 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799755 14.336607 13 C 3.584748 2.424092 1.438577 4.690168 12.118505 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621744 12.013105 16 C 4.128959 3.707501 3.435530 5.555870 12.865210 17 C 4.739476 4.269672 4.386699 6.596366 13.653340 18 C 5.442745 4.455820 4.869030 6.835580 13.626784 19 C 5.496149 3.992868 4.448829 6.124675 12.862966 20 C 4.920892 3.306763 3.458128 5.023966 12.074678 21 C 5.697209 4.539466 3.750746 2.372510 9.903793 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483335 7.956756 6.840790 2.298984 7.750850 24 C 8.862137 7.982521 7.015905 1.337236 6.839945 25 C 10.280803 9.280531 8.375348 2.432201 5.372172 26 C 11.296736 10.455783 9.466794 3.707313 4.818527 27 C 12.609022 11.668516 10.729080 4.845613 3.498969 28 C 12.992476 11.834469 11.018374 5.045460 2.586909 29 C 12.126353 10.815534 10.102162 4.204043 3.501724 30 C 10.758553 9.499746 8.753990 2.822806 4.819816 31 C 14.394060 13.180927 12.398160 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314732 33 H 2.145550 3.227011 2.126848 6.626834 14.082097 34 H 3.977157 4.111130 3.583502 5.762958 13.094667 35 H 6.245295 5.346590 5.871732 7.753987 14.288324 36 H 6.177095 4.664122 4.143041 2.547604 9.700062 37 H 9.221228 8.864562 7.693169 3.331043 7.686491 38 H 11.161212 10.527290 9.446379 4.062428 5.616076 39 H 13.418405 12.578638 11.588906 5.805577 3.479034 40 H 12.606878 11.148146 10.545000 4.840408 3.483190 41 H 10.143006 8.741467 8.103962 2.459253 5.636616 42 H 4.201460 2.488775 2.046042 4.767823 11.960936 43 H 4.001980 3.235301 2.078205 4.646494 11.917000 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706990 3.553291 2.558529 1.394249 17 C 4.464841 4.654803 4.681796 3.822807 2.388312 18 C 4.829429 5.421920 5.065573 4.349001 2.789473 19 C 4.705824 5.310037 4.400141 3.843200 2.413313 20 C 4.257867 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418535 22 C 6.775696 5.522048 3.585308 2.558310 3.597329 23 C 8.810225 7.226372 5.645938 4.717364 5.816125 24 C 8.980095 7.635352 5.698168 4.777196 5.733535 25 C 10.333737 9.060110 7.016695 6.142638 7.003921 26 C 11.459233 10.042826 8.131856 7.273151 8.208385 27 C 12.714982 11.361650 9.365692 8.529209 9.400264 28 C 12.954631 11.784582 9.624469 8.810891 9.551335 29 C 11.976518 10.966117 8.708471 7.909772 8.544230 30 C 10.638506 9.595861 7.369716 6.539949 7.217710 31 C 14.323017 13.191638 10.995854 10.203600 10.903062 32 H 1.077182 3.124939 4.439164 5.192284 4.710314 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270104 3.491405 3.787466 2.786791 2.173575 35 H 5.594877 6.364034 6.135845 5.428995 3.869163 36 H 5.832934 5.199586 2.906645 2.184959 2.662870 37 H 9.652970 7.958314 6.555198 5.661019 6.775028 38 H 11.450495 9.888721 8.170390 7.317119 8.344230 39 H 13.592622 12.154204 10.243039 9.413918 10.328693 40 H 12.348770 11.493768 9.159887 8.402481 8.915605 41 H 9.914934 9.036215 6.734849 5.929259 6.484227 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672920 4.970162 4.255710 2.982605 22 C 4.477658 5.648433 6.065568 5.463700 4.270986 23 C 6.409066 7.601729 8.196467 7.757485 6.631766 24 C 6.519625 7.605293 7.969094 7.362836 6.276771 25 C 7.820443 8.817036 9.060651 8.394186 7.386407 26 C 8.935013 9.967868 10.305228 9.708638 8.692775 27 C 10.156702 11.126668 11.373079 10.732995 9.773905 28 C 10.394769 11.263637 11.339573 10.606144 9.728410 29 C 9.460374 10.265137 10.226473 9.421729 8.585557 30 C 8.139181 9.001243 9.030703 8.243694 7.338585 31 C 11.752278 12.573113 12.587745 11.835161 11.010177 32 H 4.711198 4.820895 5.014514 4.970341 4.786033 33 H 4.038455 5.139225 6.064689 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893363 2.680818 37 H 7.262560 8.460764 9.133942 8.766013 7.656204 38 H 8.974794 10.075864 10.551248 10.042971 8.984572 39 H 11.033685 12.027626 12.334365 11.736902 10.766968 40 H 9.877119 10.584391 10.405810 9.537266 8.792073 41 H 7.477812 8.271774 8.187982 7.327406 6.460654 42 H 4.063709 5.011431 5.099784 4.184249 2.939017 43 H 4.395956 5.620863 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010458 4.719320 3.011774 2.500730 1.397178 27 C 7.205017 5.973160 4.392905 3.766477 2.413976 28 C 7.397023 6.315748 5.203007 4.253064 2.785264 29 C 6.454876 5.534887 4.956618 3.746843 2.414286 30 C 5.092365 4.154118 3.784285 2.471717 1.397916 31 C 8.775004 7.728047 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825941 9.944631 11.274392 33 H 4.644019 5.315296 6.714489 7.299642 8.749060 34 H 3.870529 4.583442 6.219690 6.559721 7.924874 35 H 6.000106 7.053453 9.130948 8.871193 9.900862 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478534 1.077196 2.227838 2.931297 38 H 6.191054 4.831545 2.704730 2.735678 2.158688 39 H 8.137435 6.859311 5.045370 4.639825 3.394118 40 H 6.934149 6.174694 5.898709 4.612131 3.394926 41 H 4.461767 3.764197 4.055200 2.659209 2.141463 42 H 2.690030 3.883690 6.084167 5.897229 7.090287 43 H 2.824692 3.557196 5.283773 5.475856 6.797073 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422923 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381501 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433712 13.669895 13.855808 12.831338 11.510478 33 H 9.619314 10.968804 11.509260 10.800010 9.427964 34 H 8.924522 10.201557 10.579953 9.758801 8.417821 35 H 11.140954 12.162589 12.076057 10.946874 9.806301 36 H 6.237847 7.306337 7.293498 6.203940 4.908270 37 H 2.876027 4.206239 5.250979 5.289530 4.302838 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288241 9.436571 9.547714 8.533200 7.248822 43 H 7.799613 9.052620 9.415956 8.609918 7.284272 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928815 4.153570 0.000000 34 H 11.964320 4.994228 3.572080 0.000000 35 H 13.280466 5.614158 7.027091 4.251232 0.000000 36 H 8.608950 6.639789 5.408614 4.507400 5.821526 37 H 6.581286 10.686171 7.341756 6.964652 10.052449 38 H 4.567735 12.459295 9.360145 8.835102 11.415531 39 H 2.664615 14.568429 11.695915 11.010580 13.124781 40 H 2.667203 13.149472 11.415260 10.275597 11.068292 41 H 4.584696 10.739293 8.978300 7.870155 8.950795 42 H 10.869887 4.577122 3.827890 4.524859 6.133986 43 H 10.791524 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589917 2.204806 0.000000 39 H 8.304154 4.648185 2.447511 0.000000 40 H 6.526454 6.310847 4.945001 4.290606 0.000000 41 H 4.100051 4.783140 4.286676 4.943769 2.473745 42 H 2.673122 7.055218 8.455060 10.365381 8.872120 43 H 3.378780 6.106330 7.748901 9.869346 9.142158 41 42 43 41 H 0.000000 42 H 6.512713 0.000000 43 H 6.771145 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356216 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709176006 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357054093 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2480. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1218 919. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2480. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 3186 972. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000540 -0.000000145 -0.000000345 2 9 -0.000001733 0.000001590 0.000000695 3 9 0.000000245 -0.000000021 0.000000074 4 8 -0.000001139 0.000000029 -0.000000415 5 1 -0.000001231 0.000000376 -0.000000160 6 7 -0.000002122 -0.000000215 -0.000000992 7 7 -0.000001099 -0.000000334 -0.000000718 8 7 -0.000001168 -0.000000426 -0.000000803 9 7 0.000000606 -0.000000166 0.000000093 10 7 0.000003293 -0.000000414 0.000000927 11 6 -0.000001658 -0.000000198 -0.000000828 12 6 -0.000001787 -0.000000339 -0.000001001 13 6 -0.000000652 -0.000000522 -0.000000715 14 6 -0.000000636 -0.000000076 -0.000000255 15 6 -0.000000684 0.000000461 0.000000066 16 6 -0.000001208 0.000000806 0.000000224 17 6 -0.000001230 0.000001193 0.000000547 18 6 -0.000000738 0.000001205 0.000000754 19 6 -0.000000225 0.000000758 0.000000612 20 6 -0.000000214 0.000000420 0.000000264 21 6 -0.000000035 -0.000000123 -0.000000109 22 6 0.000000063 -0.000000111 -0.000000111 23 6 0.000000009 -0.000000202 -0.000000153 24 6 0.000000577 -0.000000210 0.000000048 25 6 0.000001180 -0.000000260 0.000000242 26 6 0.000001184 -0.000000326 0.000000178 27 6 0.000001739 -0.000000356 0.000000353 28 6 0.000002272 -0.000000339 0.000000588 29 6 0.000002251 -0.000000278 0.000000657 30 6 0.000001712 -0.000000222 0.000000481 31 6 0.000002837 -0.000000388 0.000000758 32 1 -0.000001768 -0.000000115 -0.000000790 33 1 -0.000001962 -0.000000382 -0.000001089 34 1 -0.000001583 0.000000820 0.000000089 35 1 -0.000000774 0.000001547 0.000001027 36 1 0.000000375 -0.000000126 0.000000033 37 1 -0.000000110 -0.000000234 -0.000000230 38 1 0.000000780 -0.000000367 -0.000000014 39 1 0.000001742 -0.000000430 0.000000306 40 1 0.000002679 -0.000000244 0.000000835 41 1 0.000001697 -0.000000168 0.000000512 42 1 -0.000000240 -0.000000647 -0.000000651 43 1 -0.000000705 -0.000000819 -0.000000983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003293 RMS 0.000000946 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 0.000000010 Search for a local minimum. Step number 143 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= -7.28D-12 DEPred=-2.22D-12 R= 3.28D+00 Trust test= 3.28D+00 RLast= 6.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-2.15129679D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001897 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 -0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 0.00000 0.00000 2.91887 R19 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 -0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 -0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 -0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 -0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 -0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 -0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 -0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 -0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 -0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13432 D5 -2.85223 0.00000 0.00000 0.00000 0.00000 -2.85223 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09301 D46 -3.03093 0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90183 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00000 0.00000 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07769 0.00000 0.00000 0.00003 0.00003 -3.07766 D80 0.06458 0.00000 0.00000 0.00003 0.00003 0.06461 D81 0.07531 0.00000 0.00000 0.00003 0.00003 0.07535 D82 -3.06560 0.00000 0.00000 0.00003 0.00003 -3.06557 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 -0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 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=-2.289581D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233968 5.336064 7.763113 2 9 0 -0.209399 7.358285 1.454100 3 9 0 3.029557 10.099841 4.840815 4 8 0 2.783126 5.893664 5.091162 5 1 0 1.838038 5.707574 5.036010 6 7 0 4.851964 6.240108 1.504169 7 7 0 4.808766 8.241231 2.550052 8 7 0 4.710839 7.232900 3.444444 9 7 0 1.916308 7.709221 8.767770 10 7 0 -0.156711 9.187807 15.911227 11 6 0 4.895027 7.593325 1.406766 12 6 0 4.725917 6.052019 2.801496 13 6 0 4.463369 7.507977 4.834623 14 6 0 2.973941 7.286568 5.178664 15 6 0 2.074390 8.054482 4.161651 16 6 0 1.282075 7.344789 3.260261 17 6 0 0.549357 8.050813 2.323637 18 6 0 0.525408 9.443973 2.303929 19 6 0 1.347047 10.131592 3.171366 20 6 0 2.119886 9.440133 4.055791 21 6 0 2.621983 7.813804 6.505053 22 6 0 2.249854 7.098283 7.625130 23 6 0 1.780203 5.496557 9.376803 24 6 0 1.658575 6.838349 9.749277 25 6 0 1.271825 7.320941 11.080665 26 6 0 1.069421 6.441030 12.146918 27 6 0 0.701840 6.917131 13.391365 28 6 0 0.532261 8.290731 13.584712 29 6 0 0.734577 9.179568 12.524841 30 6 0 1.101599 8.693339 11.284913 31 6 0 0.152073 8.786245 14.868941 32 1 0 4.999126 8.114554 0.469854 33 1 0 4.645933 5.110876 3.316838 34 1 0 1.267080 6.266251 3.226285 35 1 0 -0.180083 9.936461 1.642539 36 1 0 2.637969 8.887359 6.627331 37 1 0 1.614052 4.623522 9.985537 38 1 0 1.201942 5.376803 12.016280 39 1 0 0.547060 6.233943 14.213267 40 1 0 0.602737 10.240434 12.678916 41 1 0 1.259842 9.370014 10.458556 42 1 0 4.745252 8.537391 5.020327 43 1 0 5.057009 6.840054 5.455607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061379 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780624 4.443752 4.555198 0.964812 0.000000 6 N 6.844384 5.183649 5.417741 4.155315 4.673462 7 N 6.499661 5.211783 3.444940 4.008931 4.628675 8 N 5.327643 5.309042 3.604984 2.867283 3.621144 9 N 2.596559 7.624406 4.730261 4.191070 4.235417 10 N 9.324325 14.572524 11.555870 11.686223 11.591436 11 C 7.251180 5.110053 4.642768 4.574248 5.106138 12 C 5.598218 5.280070 4.839558 3.007006 3.667634 13 C 4.273581 5.769324 2.962029 2.344149 3.189729 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515063 3.609878 2.357350 2.456711 2.515620 16 C 5.021628 2.342412 3.625211 2.776889 2.478478 17 C 6.308381 1.345883 4.084861 4.159593 3.808994 18 C 7.042498 2.369018 3.624460 5.046846 4.811231 19 C 6.698347 3.614244 2.370423 4.869083 4.825962 20 C 5.531784 4.065521 1.370758 3.753574 3.869401 21 C 2.805792 5.808300 2.856881 2.389977 2.684933 22 C 1.767684 6.648093 4.167697 2.855954 2.967693 23 C 1.683940 8.378172 6.582271 4.419306 4.346303 24 C 2.555932 8.518781 6.050613 4.884166 4.850335 25 C 3.983919 9.739928 7.053200 6.339976 6.281832 26 C 4.668497 10.808011 8.402867 7.281489 7.189836 27 C 6.043542 11.980120 9.415934 8.618155 8.518564 28 C 6.746620 12.188981 9.271737 9.107838 9.025412 29 C 6.300377 11.259195 8.072056 8.381724 8.327963 30 C 4.995661 10.007296 6.871802 7.002018 6.964619 31 C 8.168894 13.495470 10.515168 10.530642 10.440653 32 H 8.279960 5.354382 5.189014 5.585651 6.052752 33 H 5.063363 5.665235 5.461222 2.689058 3.346023 34 H 4.731060 2.552091 4.517681 2.432074 1.978186 35 H 8.028246 2.585220 4.534032 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142719 7.646037 5.189884 5.071799 38 H 4.376775 10.838718 8.782628 7.122116 7.016993 39 H 6.727282 12.830928 10.437950 9.398328 9.282550 40 H 7.132943 11.617352 8.206403 9.012353 8.971444 41 H 4.948443 9.342695 5.934943 6.573760 6.569002 42 H 4.906926 6.217462 2.327463 3.293060 4.057093 43 H 3.944127 6.634431 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799754 14.336606 13 C 3.584748 2.424092 1.438577 4.690167 12.118503 14 C 4.257224 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621745 12.013108 16 C 4.128957 3.707500 3.435529 5.555873 12.865215 17 C 4.739474 4.269671 4.386698 6.596370 13.653347 18 C 5.442744 4.455819 4.869029 6.835584 13.626792 19 C 5.496148 3.992868 4.448829 6.124678 12.862972 20 C 4.920893 3.306764 3.458129 5.023968 12.074681 21 C 5.697208 4.539466 3.750746 2.372510 9.903793 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483334 7.956755 6.840789 2.298984 7.750849 24 C 8.862135 7.982520 7.015904 1.337236 6.839944 25 C 10.280802 9.280530 8.375347 2.432201 5.372172 26 C 11.296730 10.455776 9.466786 3.707312 4.818527 27 C 12.609017 11.668511 10.729073 4.845613 3.498969 28 C 12.992475 11.834469 11.018373 5.045460 2.586909 29 C 12.126356 10.815540 10.102167 4.204044 3.501724 30 C 10.758556 9.499751 8.753995 2.822808 4.819816 31 C 14.394059 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314733 33 H 2.145550 3.227011 2.126848 6.626833 14.082094 34 H 3.977155 4.111129 3.583501 5.762961 13.094671 35 H 6.245292 5.346588 5.871731 7.753991 14.288334 36 H 6.177095 4.664123 4.143041 2.547604 9.700063 37 H 9.221227 8.864561 7.693168 3.331043 7.686488 38 H 11.161202 10.527278 9.446365 4.062426 5.616076 39 H 13.418398 12.578629 11.588895 5.805576 3.479034 40 H 12.606884 11.148156 10.545010 4.840410 3.483190 41 H 10.143013 8.741478 8.103974 2.459255 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960935 43 H 4.001980 3.235300 2.078205 4.646492 11.916997 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068247 3.706988 3.553290 2.558529 1.394249 17 C 4.464840 4.654802 4.681795 3.822807 2.388312 18 C 4.829428 5.421918 5.065573 4.349001 2.789473 19 C 4.705824 5.310036 4.400141 3.843200 2.413313 20 C 4.257868 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522047 3.585307 2.558310 3.597331 23 C 8.810224 7.226370 5.645936 4.717364 5.816127 24 C 8.980095 7.635350 5.698166 4.777196 5.733537 25 C 10.333736 9.060108 7.016693 6.142638 7.003924 26 C 11.459228 10.042819 8.131846 7.273149 8.208391 27 C 12.714978 11.361643 9.365684 8.529208 9.400270 28 C 12.954631 11.784580 9.624468 8.810891 9.551337 29 C 11.976523 10.966120 8.708477 7.909774 8.544230 30 C 10.638510 9.595864 7.369723 6.539950 7.217708 31 C 14.323017 13.191637 10.995853 10.203600 10.903065 32 H 1.077182 3.124939 4.439164 5.192284 4.710314 33 H 3.142129 1.075976 2.843078 3.315959 3.998920 34 H 4.270102 3.491403 3.787466 2.786791 2.173575 35 H 5.594875 6.364033 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906645 2.184959 2.662871 37 H 9.652970 7.958313 6.555196 5.661019 6.775030 38 H 11.450486 9.888708 8.170373 7.317115 8.344239 39 H 13.592615 12.154195 10.243027 9.413916 10.328701 40 H 12.348777 11.493775 9.159898 8.402483 8.915602 41 H 9.914943 9.036223 6.734864 5.929262 6.484221 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384238 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541752 4.672921 4.970163 4.255710 2.982605 22 C 4.477660 5.648436 6.065571 5.463701 4.270988 23 C 6.409070 7.601733 8.196471 7.757488 6.631768 24 C 6.519629 7.605298 7.969099 7.362839 6.276772 25 C 7.820447 8.817041 9.060657 8.394190 7.386409 26 C 8.935025 9.967884 10.305243 9.708648 8.692781 27 C 10.156713 11.126683 11.373095 10.733006 9.773911 28 C 10.394773 11.263643 11.339580 10.606150 9.728413 29 C 9.460370 10.265133 10.226470 9.421728 8.585557 30 C 8.139176 9.001237 9.030698 8.243692 7.338584 31 C 11.752283 12.573120 12.587752 11.835167 11.010181 32 H 4.711196 4.820893 5.014513 4.970341 4.786034 33 H 4.038453 5.139223 6.064688 6.009276 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262563 8.460768 9.133946 8.766016 7.656206 38 H 8.974812 10.075888 10.551271 10.042986 8.984579 39 H 11.033701 12.027648 12.334386 11.736916 10.766975 40 H 9.877111 10.584380 10.405801 9.537261 8.792071 41 H 7.477799 8.271758 8.187967 7.327396 6.460650 42 H 4.063708 5.011430 5.099783 4.184248 2.939016 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010457 4.719319 3.011774 2.500729 1.397178 27 C 7.205016 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203006 4.253064 2.785264 29 C 6.454878 5.534888 4.956617 3.746843 2.414286 30 C 5.092367 4.154119 3.784283 2.471717 1.397916 31 C 8.775005 7.728047 6.605789 5.681092 4.213312 32 H 6.493450 7.732352 9.825940 9.944630 11.274392 33 H 4.644019 5.315294 6.714486 7.299640 8.749057 34 H 3.870530 4.583444 6.219694 6.559725 7.924878 35 H 6.000108 7.053456 9.130953 8.871199 9.900869 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931295 38 H 6.191050 4.831543 2.704730 2.735678 2.158687 39 H 8.137433 6.859310 5.045370 4.639825 3.394118 40 H 6.934152 6.174696 5.898707 4.612131 3.394926 41 H 4.461771 3.764199 4.055199 2.659209 2.141463 42 H 2.690030 3.883689 6.084165 5.897227 7.090285 43 H 2.824691 3.557195 5.283770 5.475853 6.797069 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447207 3.708840 32 H 12.433708 13.669891 13.855808 12.831342 11.510482 33 H 9.619306 10.968797 11.509257 10.800013 9.427966 34 H 8.924534 10.201568 10.579957 9.758797 8.417816 35 H 11.140973 12.162609 12.076065 10.946871 9.806296 36 H 6.237845 7.306336 7.293499 6.203943 4.908273 37 H 2.876026 4.206238 5.250976 5.289527 4.302835 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288230 9.436562 9.547713 8.533208 7.248832 43 H 7.799598 9.052607 9.415953 8.609926 7.284280 31 32 33 34 35 31 C 0.000000 32 H 15.207853 0.000000 33 H 12.928813 4.153570 0.000000 34 H 11.964324 4.994227 3.572078 0.000000 35 H 13.280476 5.614156 7.027090 4.251232 0.000000 36 H 8.608951 6.639790 5.408614 4.507400 5.821528 37 H 6.581283 10.686170 7.341754 6.964656 10.052455 38 H 4.567735 12.459287 9.360132 8.835121 11.415558 39 H 2.664615 14.568424 11.695905 11.010596 13.124808 40 H 2.667203 13.149479 11.415266 10.275588 11.068280 41 H 4.584696 10.739301 8.978307 7.870142 8.950777 42 H 10.869886 4.577122 3.827890 4.524858 6.133985 43 H 10.791521 5.146400 2.780894 4.434263 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589912 2.204809 0.000000 39 H 8.304152 4.648185 2.447511 0.000000 40 H 6.526459 6.310843 4.945002 4.290606 0.000000 41 H 4.100058 4.783137 4.286676 4.943769 2.473746 42 H 2.673122 7.055217 8.455041 10.365366 8.872135 43 H 3.378779 6.106327 7.748876 9.869327 9.142173 41 42 43 41 H 0.000000 42 H 6.512732 0.000000 43 H 6.771165 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356219 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708503326 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356381405 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 596. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 889 529. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 632. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2963 851. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000527 -0.000000138 -0.000000313 2 9 -0.000001738 0.000001573 0.000000682 3 9 0.000000270 -0.000000019 0.000000091 4 8 -0.000001157 0.000000034 -0.000000424 5 1 -0.000001230 0.000000365 -0.000000158 6 7 -0.000002105 -0.000000197 -0.000001008 7 7 -0.000001086 -0.000000335 -0.000000709 8 7 -0.000001186 -0.000000417 -0.000000839 9 7 0.000000607 -0.000000167 0.000000086 10 7 0.000003292 -0.000000417 0.000000919 11 6 -0.000001677 -0.000000215 -0.000000828 12 6 -0.000001786 -0.000000338 -0.000000974 13 6 -0.000000664 -0.000000527 -0.000000703 14 6 -0.000000625 -0.000000020 -0.000000317 15 6 -0.000000658 0.000000351 0.000000114 16 6 -0.000001176 0.000000814 0.000000245 17 6 -0.000001226 0.000001200 0.000000559 18 6 -0.000000751 0.000001206 0.000000749 19 6 -0.000000259 0.000000840 0.000000574 20 6 -0.000000218 0.000000388 0.000000268 21 6 -0.000000051 -0.000000092 -0.000000109 22 6 0.000000025 -0.000000144 -0.000000074 23 6 0.000000016 -0.000000206 -0.000000189 24 6 0.000000618 -0.000000213 0.000000053 25 6 0.000001162 -0.000000254 0.000000225 26 6 0.000001185 -0.000000339 0.000000174 27 6 0.000001719 -0.000000386 0.000000351 28 6 0.000002270 -0.000000340 0.000000596 29 6 0.000002274 -0.000000256 0.000000649 30 6 0.000001719 -0.000000226 0.000000466 31 6 0.000002835 -0.000000377 0.000000783 32 1 -0.000001769 -0.000000117 -0.000000786 33 1 -0.000001960 -0.000000381 -0.000001094 34 1 -0.000001582 0.000000819 0.000000092 35 1 -0.000000769 0.000001543 0.000001038 36 1 0.000000367 -0.000000130 0.000000035 37 1 -0.000000110 -0.000000222 -0.000000247 38 1 0.000000762 -0.000000355 -0.000000008 39 1 0.000001735 -0.000000432 0.000000303 40 1 0.000002686 -0.000000238 0.000000837 41 1 0.000001709 -0.000000168 0.000000523 42 1 -0.000000239 -0.000000652 -0.000000655 43 1 -0.000000703 -0.000000818 -0.000000977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003292 RMS 0.000000947 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 144 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= 1.68D-11 DEPred=-2.29D-12 R=-7.35D+00 Trust test=-7.35D+00 RLast= 6.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-2.32846856D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001975 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 -0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91887 -0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 -0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 -0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 -0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 -0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 -0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 -0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13432 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85223 -0.00000 0.00000 0.00000 0.00000 -2.85223 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09301 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90183 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00000 -0.00000 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07766 -0.00000 0.00000 -0.00003 -0.00003 -3.07769 D80 0.06461 -0.00000 0.00000 -0.00003 -0.00003 0.06458 D81 0.07535 -0.00000 0.00000 -0.00003 -0.00003 0.07531 D82 -3.06557 -0.00000 0.00000 -0.00003 -0.00003 -3.06560 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00000 -0.00000 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.478583D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233979 5.336064 7.763115 2 9 0 -0.209403 7.358270 1.454107 3 9 0 3.029549 10.099841 4.840812 4 8 0 2.783135 5.893664 5.091164 5 1 0 1.838049 5.707569 5.036013 6 7 0 4.851967 6.240115 1.504167 7 7 0 4.808761 8.241239 2.550049 8 7 0 4.710840 7.232908 3.444442 9 7 0 1.916310 7.709220 8.767770 10 7 0 -0.156716 9.187810 15.911224 11 6 0 4.895024 7.593333 1.406764 12 6 0 4.725923 6.052026 2.801494 13 6 0 4.463371 7.507984 4.834621 14 6 0 2.973945 7.286569 5.178664 15 6 0 2.074389 8.054478 4.161653 16 6 0 1.282075 7.344781 3.260265 17 6 0 0.549352 8.050802 2.323642 18 6 0 0.525396 9.443961 2.303934 19 6 0 1.347035 10.131585 3.171368 20 6 0 2.119879 9.440129 4.055791 21 6 0 2.621985 7.813804 6.505054 22 6 0 2.249859 7.098283 7.625130 23 6 0 1.780212 5.496556 9.376804 24 6 0 1.658578 6.838349 9.749277 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069387 6.441028 12.146909 27 6 0 0.701804 6.917129 13.391355 28 6 0 0.532258 8.290732 13.584710 29 6 0 0.734610 9.179572 12.524848 30 6 0 1.101633 8.693342 11.284920 31 6 0 0.152069 8.786248 14.868938 32 1 0 4.999118 8.114561 0.469851 33 1 0 4.645944 5.110883 3.316837 34 1 0 1.267084 6.266243 3.226290 35 1 0 -0.180099 9.936446 1.642545 36 1 0 2.637967 8.887359 6.627330 37 1 0 1.614066 4.623521 9.985538 38 1 0 1.201880 5.376797 12.016264 39 1 0 0.546997 6.233939 14.213250 40 1 0 0.602796 10.240439 12.678929 41 1 0 1.259903 9.370019 10.458570 42 1 0 4.745250 8.537399 5.020324 43 1 0 5.057015 6.840064 5.455604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061375 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443751 4.555198 0.964812 0.000000 6 N 6.844385 5.183652 5.417739 4.155315 4.673462 7 N 6.499662 5.211785 3.444938 4.008931 4.628675 8 N 5.327644 5.309043 3.604982 2.867283 3.621144 9 N 2.596559 7.624402 4.730261 4.191070 4.235416 10 N 9.324325 14.572516 11.555868 11.686223 11.591435 11 C 7.251181 5.110056 4.642766 4.574249 5.106138 12 C 5.598220 5.280073 4.839557 3.007007 3.667634 13 C 4.273582 5.769325 2.962028 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408634 1.950346 15 C 4.515061 3.609878 2.357350 2.456711 2.515620 16 C 5.021626 2.342412 3.625211 2.776889 2.478477 17 C 6.308379 1.345883 4.084861 4.159593 3.808994 18 C 7.042495 2.369018 3.624460 5.046845 4.811230 19 C 6.698345 3.614244 2.370423 4.869083 4.825962 20 C 5.531783 4.065520 1.370758 3.753574 3.869401 21 C 2.805792 5.808299 2.856881 2.389977 2.684933 22 C 1.767684 6.648090 4.167697 2.855954 2.967693 23 C 1.683940 8.378167 6.582271 4.419306 4.346302 24 C 2.555932 8.518775 6.050613 4.884166 4.850333 25 C 3.983919 9.739921 7.053200 6.339976 6.281830 26 C 4.668498 10.807991 8.402868 7.281489 7.189830 27 C 6.043543 11.980100 9.415935 8.618155 8.518558 28 C 6.746620 12.188974 9.271736 9.107838 9.025411 29 C 6.300378 11.259201 8.072053 8.381724 8.327966 30 C 4.995661 10.007304 6.871799 7.002018 6.964624 31 C 8.168895 13.495462 10.515167 10.530642 10.440652 32 H 8.279961 5.354385 5.189012 5.585651 6.052752 33 H 5.063365 5.665237 5.461221 2.689059 3.346024 34 H 4.731058 2.552091 4.517681 2.432074 1.978185 35 H 8.028242 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142714 7.646037 5.189883 5.071797 38 H 4.376776 10.838687 8.782632 7.122116 7.016982 39 H 6.727282 12.830900 10.437952 9.398327 9.282541 40 H 7.132944 11.617367 8.206398 9.012354 8.971451 41 H 4.948443 9.342717 5.934938 6.573760 6.569011 42 H 4.906927 6.217463 2.327462 3.293060 4.057093 43 H 3.944129 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799755 14.336607 13 C 3.584748 2.424092 1.438577 4.690169 12.118505 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621743 12.013105 16 C 4.128959 3.707501 3.435530 5.555870 12.865210 17 C 4.739476 4.269672 4.386699 6.596366 13.653340 18 C 5.442745 4.455820 4.869030 6.835580 13.626783 19 C 5.496149 3.992868 4.448829 6.124675 12.862966 20 C 4.920893 3.306763 3.458128 5.023966 12.074677 21 C 5.697209 4.539466 3.750746 2.372510 9.903793 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483335 7.956756 6.840791 2.298984 7.750850 24 C 8.862137 7.982521 7.015905 1.337236 6.839945 25 C 10.280803 9.280531 8.375348 2.432201 5.372172 26 C 11.296736 10.455783 9.466794 3.707313 4.818527 27 C 12.609023 11.668516 10.729080 4.845613 3.498969 28 C 12.992476 11.834469 11.018374 5.045460 2.586909 29 C 12.126353 10.815534 10.102162 4.204043 3.501724 30 C 10.758553 9.499745 8.753990 2.822806 4.819816 31 C 14.394060 13.180927 12.398160 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314732 33 H 2.145550 3.227011 2.126848 6.626834 14.082097 34 H 3.977158 4.111130 3.583502 5.762958 13.094667 35 H 6.245295 5.346590 5.871732 7.753986 14.288324 36 H 6.177095 4.664122 4.143041 2.547604 9.700062 37 H 9.221228 8.864562 7.693169 3.331043 7.686491 38 H 11.161212 10.527291 9.446380 4.062428 5.616076 39 H 13.418406 12.578638 11.588906 5.805577 3.479034 40 H 12.606878 11.148146 10.545000 4.840408 3.483190 41 H 10.143005 8.741467 8.103962 2.459253 5.636616 42 H 4.201460 2.488775 2.046042 4.767823 11.960936 43 H 4.001980 3.235301 2.078205 4.646494 11.917000 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706990 3.553291 2.558529 1.394249 17 C 4.464842 4.654803 4.681796 3.822807 2.388312 18 C 4.829429 5.421920 5.065573 4.349001 2.789473 19 C 4.705824 5.310037 4.400141 3.843200 2.413313 20 C 4.257867 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609422 2.504910 1.470089 2.418535 22 C 6.775696 5.522048 3.585308 2.558310 3.597329 23 C 8.810225 7.226372 5.645938 4.717364 5.816125 24 C 8.980096 7.635352 5.698168 4.777196 5.733535 25 C 10.333737 9.060110 7.016695 6.142638 7.003921 26 C 11.459233 10.042826 8.131856 7.273151 8.208384 27 C 12.714982 11.361650 9.365693 8.529209 9.400264 28 C 12.954631 11.784582 9.624469 8.810891 9.551335 29 C 11.976518 10.966117 8.708470 7.909772 8.544230 30 C 10.638506 9.595860 7.369716 6.539949 7.217710 31 C 14.323017 13.191638 10.995855 10.203600 10.903062 32 H 1.077182 3.124939 4.439164 5.192284 4.710314 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270104 3.491405 3.787466 2.786791 2.173575 35 H 5.594877 6.364034 6.135845 5.428994 3.869163 36 H 5.832934 5.199586 2.906645 2.184959 2.662870 37 H 9.652970 7.958315 6.555198 5.661019 6.775028 38 H 11.450496 9.888721 8.170391 7.317119 8.344230 39 H 13.592622 12.154204 10.243040 9.413918 10.328693 40 H 12.348769 11.493768 9.159887 8.402480 8.915605 41 H 9.914934 9.036215 6.734849 5.929259 6.484227 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672920 4.970162 4.255710 2.982605 22 C 4.477658 5.648433 6.065568 5.463699 4.270986 23 C 6.409066 7.601729 8.196467 7.757484 6.631766 24 C 6.519625 7.605293 7.969094 7.362836 6.276770 25 C 7.820443 8.817036 9.060651 8.394186 7.386407 26 C 8.935013 9.967868 10.305227 9.708637 8.692775 27 C 10.156702 11.126667 11.373078 10.732995 9.773905 28 C 10.394769 11.263637 11.339572 10.606144 9.728409 29 C 9.460374 10.265137 10.226473 9.421729 8.585556 30 C 8.139181 9.001243 9.030703 8.243694 7.338585 31 C 11.752278 12.573113 12.587744 11.835161 11.010177 32 H 4.711198 4.820895 5.014514 4.970342 4.786033 33 H 4.038455 5.139225 6.064689 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893363 2.680818 37 H 7.262560 8.460764 9.133942 8.766013 7.656204 38 H 8.974794 10.075863 10.551247 10.042971 8.984572 39 H 11.033685 12.027625 12.334364 11.736901 10.766967 40 H 9.877120 10.584391 10.405811 9.537267 8.792073 41 H 7.477812 8.271775 8.187983 7.327406 6.460654 42 H 4.063709 5.011431 5.099784 4.184249 2.939017 43 H 4.395956 5.620863 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010458 4.719320 3.011774 2.500730 1.397178 27 C 7.205017 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253064 2.785265 29 C 6.454876 5.534887 4.956618 3.746843 2.414286 30 C 5.092365 4.154118 3.784285 2.471717 1.397916 31 C 8.775004 7.728047 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825941 9.944631 11.274392 33 H 4.644019 5.315296 6.714489 7.299642 8.749060 34 H 3.870529 4.583442 6.219690 6.559721 7.924874 35 H 6.000106 7.053453 9.130948 8.871192 9.900862 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478534 1.077196 2.227838 2.931297 38 H 6.191054 4.831545 2.704730 2.735678 2.158688 39 H 8.137435 6.859311 5.045370 4.639825 3.394118 40 H 6.934149 6.174694 5.898709 4.612131 3.394926 41 H 4.461767 3.764197 4.055200 2.659209 2.141463 42 H 2.690030 3.883690 6.084167 5.897229 7.090287 43 H 2.824692 3.557197 5.283773 5.475857 6.797073 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422923 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447207 3.708840 32 H 12.433712 13.669895 13.855808 12.831338 11.510478 33 H 9.619315 10.968805 11.509260 10.800010 9.427963 34 H 8.924522 10.201556 10.579953 9.758801 8.417821 35 H 11.140953 12.162589 12.076056 10.946874 9.806301 36 H 6.237847 7.306337 7.293498 6.203940 4.908269 37 H 2.876027 4.206239 5.250979 5.289530 4.302838 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288242 9.436572 9.547714 8.533199 7.248822 43 H 7.799613 9.052621 9.415956 8.609918 7.284271 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928815 4.153570 0.000000 34 H 11.964320 4.994228 3.572080 0.000000 35 H 13.280466 5.614158 7.027091 4.251232 0.000000 36 H 8.608950 6.639789 5.408614 4.507400 5.821526 37 H 6.581286 10.686171 7.341756 6.964652 10.052449 38 H 4.567735 12.459295 9.360146 8.835102 11.415530 39 H 2.664615 14.568430 11.695915 11.010580 13.124780 40 H 2.667203 13.149471 11.415260 10.275598 11.068293 41 H 4.584696 10.739293 8.978299 7.870156 8.950795 42 H 10.869887 4.577122 3.827890 4.524859 6.133987 43 H 10.791524 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589917 2.204806 0.000000 39 H 8.304154 4.648186 2.447511 0.000000 40 H 6.526454 6.310847 4.945001 4.290606 0.000000 41 H 4.100051 4.783140 4.286676 4.943769 2.473745 42 H 2.673122 7.055218 8.455061 10.365382 8.872119 43 H 3.378780 6.106330 7.748902 9.869347 9.142158 41 42 43 41 H 0.000000 42 H 6.512712 0.000000 43 H 6.771145 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356216 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709184246 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357062333 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1218 919. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1928 1813. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000539 -0.000000146 -0.000000350 2 9 -0.000001734 0.000001590 0.000000695 3 9 0.000000237 -0.000000027 0.000000067 4 8 -0.000001138 0.000000027 -0.000000416 5 1 -0.000001230 0.000000377 -0.000000159 6 7 -0.000002123 -0.000000216 -0.000000991 7 7 -0.000001100 -0.000000331 -0.000000718 8 7 -0.000001167 -0.000000427 -0.000000803 9 7 0.000000604 -0.000000165 0.000000099 10 7 0.000003292 -0.000000414 0.000000929 11 6 -0.000001658 -0.000000199 -0.000000827 12 6 -0.000001787 -0.000000341 -0.000001003 13 6 -0.000000651 -0.000000522 -0.000000715 14 6 -0.000000637 -0.000000083 -0.000000255 15 6 -0.000000683 0.000000476 0.000000065 16 6 -0.000001211 0.000000802 0.000000222 17 6 -0.000001232 0.000001189 0.000000545 18 6 -0.000000735 0.000001215 0.000000755 19 6 -0.000000217 0.000000738 0.000000623 20 6 -0.000000211 0.000000434 0.000000263 21 6 -0.000000034 -0.000000119 -0.000000110 22 6 0.000000065 -0.000000114 -0.000000114 23 6 0.000000008 -0.000000199 -0.000000148 24 6 0.000000576 -0.000000212 0.000000051 25 6 0.000001181 -0.000000261 0.000000242 26 6 0.000001185 -0.000000324 0.000000175 27 6 0.000001741 -0.000000358 0.000000352 28 6 0.000002272 -0.000000338 0.000000586 29 6 0.000002251 -0.000000277 0.000000654 30 6 0.000001712 -0.000000225 0.000000482 31 6 0.000002836 -0.000000388 0.000000760 32 1 -0.000001768 -0.000000115 -0.000000790 33 1 -0.000001962 -0.000000382 -0.000001089 34 1 -0.000001583 0.000000818 0.000000089 35 1 -0.000000776 0.000001547 0.000001025 36 1 0.000000375 -0.000000124 0.000000033 37 1 -0.000000110 -0.000000234 -0.000000230 38 1 0.000000780 -0.000000367 -0.000000014 39 1 0.000001742 -0.000000431 0.000000307 40 1 0.000002678 -0.000000244 0.000000835 41 1 0.000001696 -0.000000168 0.000000512 42 1 -0.000000241 -0.000000646 -0.000000651 43 1 -0.000000705 -0.000000819 -0.000000982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003292 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000053 RMS 0.000000011 Search for a local minimum. Step number 145 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= 2.50D-11 DEPred=-2.48D-12 R=-1.01D+01 Trust test=-1.01D+01 RLast= 6.44D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-2.69494770D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002084 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 -0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 -0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 0.00000 0.00000 2.91887 R19 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 -0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 -0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 -0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 -0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 -0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 -0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 -0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 -0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 -0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 -0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13431 D5 -2.85223 0.00000 0.00000 -0.00000 -0.00000 -2.85223 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09301 D46 -3.03093 0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90183 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00000 0.00000 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07769 0.00000 0.00000 0.00003 0.00003 -3.07766 D80 0.06458 0.00000 0.00000 0.00003 0.00003 0.06461 D81 0.07531 0.00000 0.00000 0.00003 0.00003 0.07535 D82 -3.06560 0.00000 0.00000 0.00003 0.00003 -3.06557 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 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=-2.769266D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233967 5.336064 7.763113 2 9 0 -0.209398 7.358286 1.454099 3 9 0 3.029557 10.099841 4.840815 4 8 0 2.783125 5.893664 5.091162 5 1 0 1.838038 5.707574 5.036010 6 7 0 4.851964 6.240107 1.504169 7 7 0 4.808766 8.241231 2.550052 8 7 0 4.710838 7.232900 3.444444 9 7 0 1.916308 7.709221 8.767770 10 7 0 -0.156711 9.187807 15.911227 11 6 0 4.895027 7.593325 1.406766 12 6 0 4.725916 6.052018 2.801496 13 6 0 4.463369 7.507976 4.834623 14 6 0 2.973941 7.286568 5.178664 15 6 0 2.074390 8.054482 4.161651 16 6 0 1.282075 7.344789 3.260261 17 6 0 0.549357 8.050814 2.323637 18 6 0 0.525408 9.443973 2.303929 19 6 0 1.347048 10.131592 3.171366 20 6 0 2.119887 9.440133 4.055791 21 6 0 2.621983 7.813804 6.505053 22 6 0 2.249853 7.098283 7.625130 23 6 0 1.780203 5.496557 9.376803 24 6 0 1.658575 6.838349 9.749277 25 6 0 1.271825 7.320941 11.080665 26 6 0 1.069423 6.441030 12.146919 27 6 0 0.701842 6.917131 13.391365 28 6 0 0.532261 8.290731 13.584712 29 6 0 0.734575 9.179568 12.524840 30 6 0 1.101597 8.693339 11.284912 31 6 0 0.152073 8.786245 14.868941 32 1 0 4.999126 8.114553 0.469854 33 1 0 4.645932 5.110875 3.316838 34 1 0 1.267080 6.266251 3.226285 35 1 0 -0.180082 9.936462 1.642539 36 1 0 2.637969 8.887359 6.627331 37 1 0 1.614051 4.623522 9.985536 38 1 0 1.201946 5.376803 12.016280 39 1 0 0.547064 6.233943 14.213268 40 1 0 0.602734 10.240433 12.678916 41 1 0 1.259838 9.370014 10.458555 42 1 0 4.745252 8.537391 5.020327 43 1 0 5.057009 6.840054 5.455607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061379 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780624 4.443752 4.555198 0.964812 0.000000 6 N 6.844383 5.183649 5.417741 4.155314 4.673462 7 N 6.499661 5.211783 3.444940 4.008931 4.628675 8 N 5.327643 5.309042 3.604984 2.867283 3.621144 9 N 2.596559 7.624406 4.730261 4.191070 4.235417 10 N 9.324325 14.572524 11.555870 11.686223 11.591436 11 C 7.251180 5.110053 4.642768 4.574248 5.106138 12 C 5.598218 5.280070 4.839558 3.007006 3.667634 13 C 4.273581 5.769324 2.962029 2.344149 3.189729 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515063 3.609878 2.357350 2.456711 2.515620 16 C 5.021628 2.342412 3.625211 2.776889 2.478478 17 C 6.308382 1.345883 4.084861 4.159593 3.808995 18 C 7.042498 2.369018 3.624460 5.046846 4.811231 19 C 6.698347 3.614244 2.370423 4.869083 4.825962 20 C 5.531784 4.065521 1.370758 3.753574 3.869401 21 C 2.805792 5.808300 2.856881 2.389977 2.684933 22 C 1.767684 6.648093 4.167697 2.855954 2.967693 23 C 1.683940 8.378173 6.582271 4.419306 4.346304 24 C 2.555932 8.518781 6.050613 4.884166 4.850335 25 C 3.983919 9.739928 7.053200 6.339976 6.281832 26 C 4.668497 10.808012 8.402867 7.281489 7.189837 27 C 6.043542 11.980121 9.415934 8.618155 8.518564 28 C 6.746620 12.188982 9.271737 9.107838 9.025412 29 C 6.300377 11.259195 8.072056 8.381724 8.327962 30 C 4.995661 10.007295 6.871802 7.002018 6.964619 31 C 8.168894 13.495470 10.515168 10.530642 10.440653 32 H 8.279960 5.354382 5.189014 5.585651 6.052752 33 H 5.063363 5.665235 5.461222 2.689058 3.346023 34 H 4.731060 2.552091 4.517681 2.432074 1.978186 35 H 8.028246 2.585220 4.534032 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142719 7.646037 5.189884 5.071799 38 H 4.376775 10.838719 8.782628 7.122116 7.016994 39 H 6.727282 12.830930 10.437950 9.398328 9.282550 40 H 7.132943 11.617351 8.206403 9.012353 8.971443 41 H 4.948443 9.342694 5.934943 6.573760 6.569001 42 H 4.906926 6.217462 2.327463 3.293060 4.057093 43 H 3.944127 6.634431 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799754 14.336606 13 C 3.584748 2.424092 1.438577 4.690167 12.118503 14 C 4.257224 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621745 12.013108 16 C 4.128957 3.707500 3.435529 5.555873 12.865215 17 C 4.739474 4.269671 4.386698 6.596370 13.653347 18 C 5.442744 4.455819 4.869029 6.835584 13.626792 19 C 5.496148 3.992868 4.448829 6.124678 12.862973 20 C 4.920893 3.306764 3.458129 5.023968 12.074681 21 C 5.697208 4.539466 3.750746 2.372510 9.903793 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483334 7.956755 6.840789 2.298984 7.750849 24 C 8.862135 7.982520 7.015903 1.337236 6.839944 25 C 10.280802 9.280530 8.375347 2.432201 5.372172 26 C 11.296730 10.455776 9.466785 3.707312 4.818527 27 C 12.609017 11.668510 10.729073 4.845613 3.498969 28 C 12.992475 11.834469 11.018373 5.045460 2.586909 29 C 12.126357 10.815540 10.102167 4.204044 3.501724 30 C 10.758556 9.499752 8.753996 2.822808 4.819816 31 C 14.394059 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314733 33 H 2.145550 3.227011 2.126848 6.626832 14.082094 34 H 3.977155 4.111129 3.583501 5.762961 13.094671 35 H 6.245292 5.346588 5.871731 7.753991 14.288334 36 H 6.177095 4.664123 4.143041 2.547604 9.700063 37 H 9.221227 8.864561 7.693168 3.331043 7.686488 38 H 11.161201 10.527278 9.446364 4.062426 5.616076 39 H 13.418397 12.578629 11.588895 5.805576 3.479034 40 H 12.606884 11.148156 10.545010 4.840410 3.483190 41 H 10.143013 8.741479 8.103975 2.459256 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960936 43 H 4.001980 3.235300 2.078205 4.646491 11.916997 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068247 3.706988 3.553290 2.558529 1.394249 17 C 4.464840 4.654802 4.681795 3.822807 2.388312 18 C 4.829427 5.421918 5.065572 4.349001 2.789473 19 C 4.705823 5.310036 4.400141 3.843200 2.413313 20 C 4.257868 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522047 3.585307 2.558310 3.597331 23 C 8.810224 7.226370 5.645936 4.717364 5.816127 24 C 8.980095 7.635350 5.698166 4.777196 5.733537 25 C 10.333736 9.060108 7.016693 6.142638 7.003924 26 C 11.459228 10.042818 8.131846 7.273149 8.208391 27 C 12.714977 11.361643 9.365683 8.529208 9.400270 28 C 12.954631 11.784580 9.624468 8.810891 9.551338 29 C 11.976523 10.966121 8.708477 7.909774 8.544229 30 C 10.638511 9.595864 7.369724 6.539950 7.217708 31 C 14.323017 13.191637 10.995853 10.203600 10.903066 32 H 1.077182 3.124939 4.439164 5.192284 4.710314 33 H 3.142129 1.075976 2.843078 3.315959 3.998920 34 H 4.270102 3.491403 3.787466 2.786791 2.173575 35 H 5.594874 6.364032 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906645 2.184959 2.662871 37 H 9.652970 7.958313 6.555196 5.661019 6.775030 38 H 11.450485 9.888708 8.170373 7.317115 8.344239 39 H 13.592615 12.154194 10.243026 9.413916 10.328702 40 H 12.348778 11.493775 9.159899 8.402483 8.915601 41 H 9.914943 9.036224 6.734865 5.929262 6.484221 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384238 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541752 4.672921 4.970163 4.255711 2.982605 22 C 4.477660 5.648436 6.065571 5.463702 4.270988 23 C 6.409070 7.601734 8.196472 7.757488 6.631768 24 C 6.519629 7.605298 7.969100 7.362840 6.276773 25 C 7.820448 8.817042 9.060657 8.394190 7.386410 26 C 8.935026 9.967885 10.305244 9.708649 8.692781 27 C 10.156714 11.126684 11.373095 10.733007 9.773911 28 C 10.394774 11.263643 11.339580 10.606150 9.728413 29 C 9.460370 10.265132 10.226470 9.421728 8.585557 30 C 8.139176 9.001237 9.030698 8.243691 7.338584 31 C 11.752283 12.573120 12.587752 11.835167 11.010181 32 H 4.711196 4.820893 5.014513 4.970341 4.786034 33 H 4.038453 5.139223 6.064688 6.009276 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262564 8.460768 9.133947 8.766016 7.656206 38 H 8.974813 10.075889 10.551272 10.042987 8.984579 39 H 11.033702 12.027649 12.334387 11.736917 10.766975 40 H 9.877111 10.584379 10.405800 9.537261 8.792071 41 H 7.477798 8.271757 8.187966 7.327396 6.460649 42 H 4.063708 5.011429 5.099783 4.184248 2.939016 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010457 4.719319 3.011774 2.500729 1.397178 27 C 7.205016 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203006 4.253064 2.785264 29 C 6.454878 5.534888 4.956617 3.746843 2.414286 30 C 5.092367 4.154119 3.784283 2.471717 1.397916 31 C 8.775005 7.728047 6.605788 5.681092 4.213312 32 H 6.493450 7.732352 9.825940 9.944630 11.274392 33 H 4.644019 5.315294 6.714486 7.299640 8.749057 34 H 3.870530 4.583444 6.219694 6.559725 7.924878 35 H 6.000108 7.053456 9.130954 8.871199 9.900870 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931295 38 H 6.191050 4.831543 2.704730 2.735678 2.158687 39 H 8.137433 6.859310 5.045370 4.639825 3.394118 40 H 6.934152 6.174696 5.898707 4.612131 3.394926 41 H 4.461771 3.764199 4.055199 2.659209 2.141463 42 H 2.690030 3.883689 6.084165 5.897227 7.090285 43 H 2.824691 3.557195 5.283770 5.475853 6.797069 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447207 3.708840 32 H 12.433707 13.669891 13.855808 12.831342 11.510482 33 H 9.619306 10.968797 11.509257 10.800013 9.427967 34 H 8.924535 10.201568 10.579957 9.758797 8.417815 35 H 11.140974 12.162610 12.076066 10.946871 9.806295 36 H 6.237845 7.306336 7.293499 6.203943 4.908273 37 H 2.876026 4.206238 5.250976 5.289527 4.302835 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288229 9.436561 9.547713 8.533208 7.248832 43 H 7.799597 9.052607 9.415952 8.609926 7.284281 31 32 33 34 35 31 C 0.000000 32 H 15.207853 0.000000 33 H 12.928813 4.153570 0.000000 34 H 11.964324 4.994227 3.572078 0.000000 35 H 13.280476 5.614155 7.027089 4.251232 0.000000 36 H 8.608951 6.639790 5.408614 4.507400 5.821528 37 H 6.581283 10.686170 7.341754 6.964656 10.052455 38 H 4.567735 12.459286 9.360131 8.835122 11.415560 39 H 2.664615 14.568423 11.695904 11.010597 13.124809 40 H 2.667203 13.149480 11.415266 10.275588 11.068280 41 H 4.584696 10.739302 8.978308 7.870141 8.950775 42 H 10.869886 4.577122 3.827890 4.524858 6.133985 43 H 10.791521 5.146400 2.780894 4.434263 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523247 0.000000 38 H 6.589912 2.204809 0.000000 39 H 8.304152 4.648185 2.447511 0.000000 40 H 6.526459 6.310843 4.945002 4.290606 0.000000 41 H 4.100058 4.783136 4.286676 4.943769 2.473746 42 H 2.673122 7.055217 8.455040 10.365366 8.872135 43 H 3.378779 6.106327 7.748874 9.869326 9.142174 41 42 43 41 H 0.000000 42 H 6.512733 0.000000 43 H 6.771166 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356219 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708483321 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356361399 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 602. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2051 648. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2132. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3119 3034. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000527 -0.000000137 -0.000000308 2 9 -0.000001738 0.000001572 0.000000682 3 9 0.000000277 -0.000000014 0.000000096 4 8 -0.000001158 0.000000037 -0.000000424 5 1 -0.000001230 0.000000364 -0.000000158 6 7 -0.000002104 -0.000000195 -0.000001010 7 7 -0.000001085 -0.000000337 -0.000000708 8 7 -0.000001186 -0.000000417 -0.000000841 9 7 0.000000608 -0.000000167 0.000000082 10 7 0.000003292 -0.000000418 0.000000917 11 6 -0.000001678 -0.000000217 -0.000000829 12 6 -0.000001785 -0.000000336 -0.000000971 13 6 -0.000000665 -0.000000528 -0.000000702 14 6 -0.000000625 -0.000000013 -0.000000323 15 6 -0.000000657 0.000000336 0.000000117 16 6 -0.000001173 0.000000818 0.000000247 17 6 -0.000001223 0.000001204 0.000000562 18 6 -0.000000754 0.000001200 0.000000748 19 6 -0.000000264 0.000000855 0.000000566 20 6 -0.000000222 0.000000378 0.000000268 21 6 -0.000000053 -0.000000091 -0.000000106 22 6 0.000000023 -0.000000144 -0.000000072 23 6 0.000000017 -0.000000209 -0.000000193 24 6 0.000000620 -0.000000211 0.000000051 25 6 0.000001161 -0.000000253 0.000000225 26 6 0.000001184 -0.000000341 0.000000177 27 6 0.000001717 -0.000000384 0.000000353 28 6 0.000002270 -0.000000341 0.000000598 29 6 0.000002274 -0.000000257 0.000000651 30 6 0.000001719 -0.000000224 0.000000465 31 6 0.000002836 -0.000000378 0.000000781 32 1 -0.000001769 -0.000000117 -0.000000786 33 1 -0.000001960 -0.000000381 -0.000001095 34 1 -0.000001582 0.000000821 0.000000093 35 1 -0.000000767 0.000001542 0.000001039 36 1 0.000000367 -0.000000132 0.000000035 37 1 -0.000000110 -0.000000221 -0.000000248 38 1 0.000000761 -0.000000354 -0.000000008 39 1 0.000001735 -0.000000431 0.000000301 40 1 0.000002687 -0.000000238 0.000000837 41 1 0.000001710 -0.000000168 0.000000524 42 1 -0.000000238 -0.000000653 -0.000000656 43 1 -0.000000703 -0.000000818 -0.000000977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003292 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000053 RMS 0.000000011 Search for a local minimum. Step number 146 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= -3.18D-11 DEPred=-2.77D-12 R= 1.15D+01 Trust test= 1.15D+01 RLast= 6.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-2.95372360D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002190 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91887 -0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 -0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 -0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 -0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 -0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 -0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 -0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 -0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85223 -0.00000 0.00000 0.00000 0.00000 -2.85223 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09301 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90183 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00000 -0.00000 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07766 -0.00000 0.00000 -0.00004 -0.00004 -3.07770 D80 0.06461 -0.00000 0.00000 -0.00003 -0.00003 0.06458 D81 0.07535 -0.00000 0.00000 -0.00004 -0.00004 0.07531 D82 -3.06557 -0.00000 0.00000 -0.00004 -0.00004 -3.06560 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00000 -0.00000 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 -0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.054577D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233980 5.336064 7.763115 2 9 0 -0.209404 7.358269 1.454107 3 9 0 3.029548 10.099841 4.840812 4 8 0 2.783136 5.893664 5.091164 5 1 0 1.838049 5.707569 5.036013 6 7 0 4.851968 6.240116 1.504167 7 7 0 4.808761 8.241239 2.550049 8 7 0 4.710840 7.232908 3.444442 9 7 0 1.916311 7.709220 8.767770 10 7 0 -0.156717 9.187810 15.911223 11 6 0 4.895023 7.593333 1.406763 12 6 0 4.725923 6.052027 2.801494 13 6 0 4.463371 7.507984 4.834620 14 6 0 2.973945 7.286569 5.178664 15 6 0 2.074388 8.054478 4.161653 16 6 0 1.282075 7.344781 3.260265 17 6 0 0.549351 8.050801 2.323642 18 6 0 0.525395 9.443961 2.303934 19 6 0 1.347034 10.131584 3.171368 20 6 0 2.119879 9.440129 4.055791 21 6 0 2.621985 7.813804 6.505054 22 6 0 2.249859 7.098283 7.625130 23 6 0 1.780212 5.496556 9.376804 24 6 0 1.658579 6.838349 9.749277 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069386 6.441028 12.146909 27 6 0 0.701802 6.917129 13.391354 28 6 0 0.532258 8.290732 13.584710 29 6 0 0.734611 9.179572 12.524848 30 6 0 1.101635 8.693342 11.284921 31 6 0 0.152069 8.786248 14.868938 32 1 0 4.999118 8.114562 0.469851 33 1 0 4.645945 5.110883 3.316837 34 1 0 1.267084 6.266243 3.226290 35 1 0 -0.180100 9.936446 1.642545 36 1 0 2.637967 8.887359 6.627330 37 1 0 1.614066 4.623521 9.985538 38 1 0 1.201876 5.376797 12.016264 39 1 0 0.546993 6.233939 14.213249 40 1 0 0.602799 10.240440 12.678930 41 1 0 1.259906 9.370019 10.458571 42 1 0 4.745250 8.537399 5.020324 43 1 0 5.057016 6.840064 5.455604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061375 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443751 4.555198 0.964812 0.000000 6 N 6.844385 5.183652 5.417739 4.155315 4.673462 7 N 6.499662 5.211785 3.444938 4.008931 4.628675 8 N 5.327645 5.309043 3.604982 2.867283 3.621144 9 N 2.596559 7.624402 4.730261 4.191070 4.235416 10 N 9.324325 14.572515 11.555868 11.686223 11.591435 11 C 7.251181 5.110056 4.642766 4.574249 5.106138 12 C 5.598220 5.280073 4.839557 3.007007 3.667634 13 C 4.273582 5.769325 2.962028 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408634 1.950346 15 C 4.515061 3.609878 2.357350 2.456711 2.515620 16 C 5.021626 2.342412 3.625211 2.776889 2.478477 17 C 6.308378 1.345883 4.084860 4.159593 3.808994 18 C 7.042495 2.369018 3.624460 5.046845 4.811230 19 C 6.698345 3.614244 2.370423 4.869083 4.825962 20 C 5.531783 4.065520 1.370758 3.753574 3.869401 21 C 2.805792 5.808299 2.856881 2.389977 2.684932 22 C 1.767684 6.648090 4.167697 2.855954 2.967693 23 C 1.683940 8.378166 6.582271 4.419306 4.346302 24 C 2.555932 8.518775 6.050613 4.884166 4.850333 25 C 3.983919 9.739921 7.053200 6.339976 6.281830 26 C 4.668498 10.807990 8.402869 7.281489 7.189829 27 C 6.043543 11.980099 9.415935 8.618155 8.518558 28 C 6.746620 12.188974 9.271736 9.107838 9.025411 29 C 6.300378 11.259201 8.072053 8.381724 8.327967 30 C 4.995661 10.007304 6.871799 7.002018 6.964624 31 C 8.168895 13.495462 10.515167 10.530642 10.440652 32 H 8.279961 5.354385 5.189012 5.585651 6.052752 33 H 5.063366 5.665237 5.461221 2.689059 3.346024 34 H 4.731057 2.552091 4.517681 2.432074 1.978185 35 H 8.028242 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142713 7.646037 5.189883 5.071797 38 H 4.376776 10.838685 8.782632 7.122116 7.016981 39 H 6.727282 12.830899 10.437953 9.398327 9.282540 40 H 7.132944 11.617367 8.206398 9.012354 8.971451 41 H 4.948443 9.342718 5.934938 6.573760 6.569012 42 H 4.906927 6.217463 2.327462 3.293060 4.057093 43 H 3.944130 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970966 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799755 14.336607 13 C 3.584748 2.424092 1.438577 4.690169 12.118505 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621743 12.013105 16 C 4.128959 3.707501 3.435530 5.555870 12.865210 17 C 4.739476 4.269672 4.386699 6.596366 13.653339 18 C 5.442745 4.455820 4.869030 6.835580 13.626783 19 C 5.496149 3.992868 4.448829 6.124675 12.862966 20 C 4.920893 3.306763 3.458128 5.023966 12.074677 21 C 5.697209 4.539466 3.750746 2.372510 9.903793 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483336 7.956756 6.840791 2.298984 7.750850 24 C 8.862137 7.982521 7.015905 1.337236 6.839945 25 C 10.280803 9.280531 8.375349 2.432201 5.372172 26 C 11.296736 10.455783 9.466794 3.707313 4.818527 27 C 12.609023 11.668517 10.729081 4.845613 3.498969 28 C 12.992476 11.834469 11.018374 5.045460 2.586909 29 C 12.126353 10.815534 10.102161 4.204043 3.501724 30 C 10.758553 9.499745 8.753989 2.822806 4.819816 31 C 14.394060 13.180927 12.398160 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314732 33 H 2.145550 3.227011 2.126848 6.626834 14.082097 34 H 3.977158 4.111130 3.583502 5.762958 13.094667 35 H 6.245295 5.346590 5.871732 7.753986 14.288323 36 H 6.177095 4.664122 4.143041 2.547604 9.700062 37 H 9.221228 8.864562 7.693169 3.331043 7.686491 38 H 11.161213 10.527291 9.446380 4.062428 5.616076 39 H 13.418406 12.578639 11.588907 5.805577 3.479034 40 H 12.606877 11.148145 10.544999 4.840408 3.483190 41 H 10.143005 8.741466 8.103961 2.459253 5.636616 42 H 4.201460 2.488775 2.046042 4.767823 11.960936 43 H 4.001980 3.235301 2.078205 4.646494 11.917000 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706990 3.553291 2.558529 1.394249 17 C 4.464842 4.654803 4.681796 3.822807 2.388312 18 C 4.829429 5.421920 5.065573 4.349001 2.789473 19 C 4.705824 5.310037 4.400141 3.843200 2.413313 20 C 4.257867 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609422 2.504910 1.470089 2.418535 22 C 6.775696 5.522048 3.585308 2.558310 3.597329 23 C 8.810225 7.226373 5.645938 4.717364 5.816125 24 C 8.980096 7.635352 5.698169 4.777196 5.733535 25 C 10.333737 9.060110 7.016695 6.142638 7.003921 26 C 11.459234 10.042827 8.131857 7.273151 8.208384 27 C 12.714983 11.361650 9.365693 8.529209 9.400263 28 C 12.954631 11.784582 9.624469 8.810891 9.551334 29 C 11.976518 10.966117 8.708470 7.909772 8.544230 30 C 10.638506 9.595860 7.369716 6.539948 7.217710 31 C 14.323017 13.191638 10.995855 10.203600 10.903062 32 H 1.077182 3.124939 4.439164 5.192284 4.710314 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270104 3.491405 3.787466 2.786791 2.173575 35 H 5.594877 6.364034 6.135845 5.428994 3.869163 36 H 5.832934 5.199586 2.906645 2.184959 2.662870 37 H 9.652971 7.958315 6.555198 5.661019 6.775028 38 H 11.450496 9.888722 8.170392 7.317119 8.344229 39 H 13.592623 12.154205 10.243041 9.413918 10.328692 40 H 12.348769 11.493767 9.159886 8.402480 8.915605 41 H 9.914933 9.036214 6.734848 5.929259 6.484227 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672920 4.970162 4.255709 2.982605 22 C 4.477658 5.648433 6.065568 5.463699 4.270986 23 C 6.409066 7.601728 8.196466 7.757484 6.631766 24 C 6.519625 7.605293 7.969094 7.362836 6.276770 25 C 7.820443 8.817035 9.060650 8.394185 7.386407 26 C 8.935012 9.967867 10.305226 9.708637 8.692775 27 C 10.156701 11.126666 11.373077 10.732994 9.773905 28 C 10.394769 11.263636 11.339572 10.606144 9.728409 29 C 9.460374 10.265137 10.226473 9.421729 8.585556 30 C 8.139181 9.001243 9.030703 8.243694 7.338585 31 C 11.752278 12.573113 12.587744 11.835160 11.010177 32 H 4.711198 4.820895 5.014515 4.970342 4.786033 33 H 4.038455 5.139225 6.064689 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893363 2.680818 37 H 7.262560 8.460763 9.133942 8.766013 7.656204 38 H 8.974793 10.075862 10.551246 10.042970 8.984571 39 H 11.033684 12.027624 12.334362 11.736901 10.766967 40 H 9.877120 10.584392 10.405811 9.537267 8.792073 41 H 7.477813 8.271776 8.187983 7.327407 6.460654 42 H 4.063709 5.011431 5.099785 4.184249 2.939017 43 H 4.395956 5.620863 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719320 3.011774 2.500730 1.397178 27 C 7.205017 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253064 2.785265 29 C 6.454876 5.534887 4.956618 3.746843 2.414286 30 C 5.092365 4.154118 3.784285 2.471717 1.397916 31 C 8.775004 7.728047 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825941 9.944631 11.274392 33 H 4.644019 5.315296 6.714489 7.299643 8.749060 34 H 3.870529 4.583442 6.219690 6.559721 7.924873 35 H 6.000106 7.053453 9.130947 8.871192 9.900861 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478534 1.077196 2.227838 2.931297 38 H 6.191054 4.831545 2.704730 2.735678 2.158688 39 H 8.137435 6.859311 5.045370 4.639825 3.394118 40 H 6.934149 6.174694 5.898709 4.612131 3.394926 41 H 4.461767 3.764197 4.055200 2.659209 2.141463 42 H 2.690030 3.883690 6.084167 5.897229 7.090287 43 H 2.824692 3.557197 5.283774 5.475857 6.797073 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422923 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447207 3.708840 32 H 12.433712 13.669895 13.855808 12.831337 11.510478 33 H 9.619315 10.968805 11.509260 10.800010 9.427963 34 H 8.924521 10.201556 10.579952 9.758801 8.417821 35 H 11.140952 12.162588 12.076056 10.946875 9.806302 36 H 6.237847 7.306337 7.293498 6.203940 4.908269 37 H 2.876027 4.206239 5.250979 5.289531 4.302838 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288242 9.436572 9.547714 8.533199 7.248822 43 H 7.799614 9.052622 9.415956 8.609918 7.284271 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928815 4.153570 0.000000 34 H 11.964320 4.994228 3.572080 0.000000 35 H 13.280465 5.614158 7.027091 4.251232 0.000000 36 H 8.608950 6.639789 5.408614 4.507400 5.821526 37 H 6.581286 10.686171 7.341756 6.964652 10.052449 38 H 4.567735 12.459296 9.360146 8.835101 11.415528 39 H 2.664615 14.568430 11.695916 11.010579 13.124779 40 H 2.667203 13.149471 11.415260 10.275598 11.068294 41 H 4.584696 10.739292 8.978299 7.870156 8.950796 42 H 10.869887 4.577122 3.827890 4.524859 6.133987 43 H 10.791524 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589917 2.204806 0.000000 39 H 8.304154 4.648186 2.447511 0.000000 40 H 6.526453 6.310847 4.945001 4.290606 0.000000 41 H 4.100051 4.783140 4.286676 4.943769 2.473745 42 H 2.673122 7.055218 8.455062 10.365383 8.872118 43 H 3.378780 6.106330 7.748903 9.869348 9.142157 41 42 43 41 H 0.000000 42 H 6.512711 0.000000 43 H 6.771144 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356216 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709206623 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357084712 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1771. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2910 548. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1771. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2480 1691. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 A.U. after 3 cycles NFock= 3 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 -0.000000526 -0.000000186 -0.000000412 2 9 -0.000001727 0.000001605 0.000000710 3 9 0.000000158 -0.000000105 -0.000000006 4 8 -0.000001102 0.000000009 -0.000000422 5 1 -0.000001254 0.000000392 -0.000000152 6 7 -0.000002127 -0.000000203 -0.000000971 7 7 -0.000001100 -0.000000292 -0.000000745 8 7 -0.000001165 -0.000000431 -0.000000788 9 7 0.000000571 -0.000000093 0.000000220 10 7 0.000003298 -0.000000420 0.000000912 11 6 -0.000001657 -0.000000214 -0.000000822 12 6 -0.000001789 -0.000000370 -0.000001041 13 6 -0.000000649 -0.000000514 -0.000000721 14 6 -0.000000604 -0.000000172 -0.000000348 15 6 -0.000000698 0.000000664 0.000000048 16 6 -0.000001251 0.000000732 0.000000197 17 6 -0.000001242 0.000001224 0.000000510 18 6 -0.000000624 0.000001453 0.000000862 19 6 -0.000000181 0.000000191 0.000000680 20 6 -0.000000243 0.000000742 0.000000200 21 6 0.000000002 -0.000000060 -0.000000176 22 6 0.000000053 -0.000000203 -0.000000099 23 6 -0.000000016 -0.000000144 -0.000000066 24 6 0.000000557 -0.000000282 0.000000125 25 6 0.000001187 -0.000000270 0.000000225 26 6 0.000001214 -0.000000291 0.000000089 27 6 0.000001779 -0.000000526 0.000000316 28 6 0.000002295 -0.000000359 0.000000504 29 6 0.000002264 -0.000000179 0.000000519 30 6 0.000001717 -0.000000302 0.000000451 31 6 0.000002760 -0.000000289 0.000001016 32 1 -0.000001767 -0.000000117 -0.000000781 33 1 -0.000001965 -0.000000384 -0.000001083 34 1 -0.000001581 0.000000797 0.000000090 35 1 -0.000000775 0.000001521 0.000001030 36 1 0.000000372 -0.000000057 0.000000041 37 1 -0.000000111 -0.000000239 -0.000000236 38 1 0.000000793 -0.000000357 0.000000002 39 1 0.000001749 -0.000000436 0.000000354 40 1 0.000002652 -0.000000216 0.000000856 41 1 0.000001675 -0.000000159 0.000000516 42 1 -0.000000245 -0.000000625 -0.000000643 43 1 -0.000000700 -0.000000835 -0.000000962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003298 RMS 0.000000950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000408 RMS 0.000000060 Search for a local minimum. Step number 147 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= 2.32D-11 DEPred=-3.05D-12 R=-7.59D+00 Trust test=-7.59D+00 RLast= 7.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-4.42491457D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006965 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 -0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 -0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 -0.00000 0.00000 0.00000 0.00000 2.91887 R19 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 -0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 -0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 -0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 -0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 -0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 -0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 -0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96104 A26 1.84796 -0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 -0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 -0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 -0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 -0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 -0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 -0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 -0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 0.00000 0.00000 2.10153 A70 2.10484 0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00001 -0.00001 3.13431 D5 -2.85223 0.00000 0.00000 -0.00000 -0.00000 -2.85223 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 0.00000 0.00000 -2.44910 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 -0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00001 0.00001 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 0.00000 0.00000 -0.00000 -0.00000 1.21203 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98676 D38 1.24367 0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00001 0.00001 0.09302 D46 -3.03093 0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00001 0.00001 -1.96714 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00001 0.00001 2.22213 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90182 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08543 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00001 0.00001 -3.12906 D78 0.00169 0.00000 0.00000 0.00001 0.00001 0.00169 D79 -3.07770 0.00000 0.00000 0.00011 0.00011 -3.07758 D80 0.06458 0.00000 0.00000 0.00011 0.00011 0.06469 D81 0.07531 0.00000 0.00000 0.00012 0.00012 0.07543 D82 -3.06560 0.00000 0.00000 0.00011 0.00011 -3.06549 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00001 0.00001 0.00872 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00001 0.00001 -3.13355 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 -0.00000 0.00000 -0.00001 -0.00001 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00001 -0.00001 -0.00456 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13887 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000422 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-3.181379D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233942 5.336063 7.763109 2 9 0 -0.209390 7.358323 1.454085 3 9 0 3.029579 10.099839 4.840820 4 8 0 2.783103 5.893664 5.091159 5 1 0 1.838014 5.707584 5.036005 6 7 0 4.851955 6.240090 1.504172 7 7 0 4.808778 8.241212 2.550058 8 7 0 4.710836 7.232881 3.444449 9 7 0 1.916303 7.709221 8.767771 10 7 0 -0.156700 9.187802 15.911234 11 6 0 4.895035 7.593307 1.406772 12 6 0 4.725902 6.052001 2.801499 13 6 0 4.463364 7.507959 4.834627 14 6 0 2.973934 7.286565 5.178663 15 6 0 2.074394 8.054491 4.161649 16 6 0 1.282076 7.344808 3.260253 17 6 0 0.549370 8.050842 2.323627 18 6 0 0.525436 9.444002 2.303921 19 6 0 1.347079 10.131610 3.171363 20 6 0 2.119906 9.440142 4.055791 21 6 0 2.621977 7.813802 6.505053 22 6 0 2.249842 7.098282 7.625128 23 6 0 1.780183 5.496557 9.376800 24 6 0 1.658567 6.838350 9.749277 25 6 0 1.271822 7.320941 11.080666 26 6 0 1.069505 6.441036 12.146940 27 6 0 0.701927 6.917135 13.391388 28 6 0 0.532264 8.290728 13.584716 29 6 0 0.734494 9.179560 12.524823 30 6 0 1.101514 8.693331 11.284894 31 6 0 0.152080 8.786241 14.868947 32 1 0 4.999143 8.114535 0.469861 33 1 0 4.645905 5.110858 3.316840 34 1 0 1.267069 6.266271 3.226276 35 1 0 -0.180046 9.936500 1.642528 36 1 0 2.637972 8.887357 6.627332 37 1 0 1.614020 4.623524 9.985533 38 1 0 1.202098 5.376815 12.016318 39 1 0 0.547217 6.233952 14.213308 40 1 0 0.602589 10.240419 12.678883 41 1 0 1.259691 9.370002 10.458520 42 1 0 4.745257 8.537370 5.020333 43 1 0 5.056996 6.840030 5.455612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061387 0.000000 3 F 5.645030 5.429255 0.000000 4 O 2.784208 4.932397 4.220821 0.000000 5 H 2.780627 4.443754 4.555198 0.964812 0.000000 6 N 6.844381 5.183644 5.417743 4.155314 4.673462 7 N 6.499659 5.211781 3.444943 4.008932 4.628676 8 N 5.327640 5.309040 3.604986 2.867283 3.621145 9 N 2.596560 7.624415 4.730262 4.191070 4.235417 10 N 9.324323 14.572540 11.555875 11.686224 11.591437 11 C 7.251178 5.110049 4.642770 4.574248 5.106140 12 C 5.598214 5.280066 4.839560 3.007005 3.667634 13 C 4.273577 5.769322 2.962029 2.344149 3.189729 14 C 3.321356 4.900120 2.834033 1.408634 1.950346 15 C 4.515066 3.609878 2.357350 2.456712 2.515621 16 C 5.021635 2.342413 3.625211 2.776890 2.478480 17 C 6.308389 1.345883 4.084861 4.159593 3.808997 18 C 7.042506 2.369018 3.624461 5.046846 4.811233 19 C 6.698352 3.614243 2.370423 4.869082 4.825962 20 C 5.531788 4.065521 1.370758 3.753575 3.869402 21 C 2.805792 5.808303 2.856882 2.389977 2.684932 22 C 1.767684 6.648099 4.167697 2.855954 2.967694 23 C 1.683940 8.378185 6.582272 4.419306 4.346307 24 C 2.555931 8.518793 6.050614 4.884166 4.850337 25 C 3.983918 9.739941 7.053202 6.339976 6.281833 26 C 4.668496 10.808059 8.402863 7.281490 7.189851 27 C 6.043541 11.980165 9.415932 8.618156 8.518577 28 C 6.746618 12.188996 9.271740 9.107837 9.025413 29 C 6.300376 11.259177 8.072064 8.381723 8.327951 30 C 4.995659 10.007273 6.871810 7.002016 6.964606 31 C 8.168893 13.495486 10.515173 10.530642 10.440654 32 H 8.279958 5.354378 5.189017 5.585651 6.052753 33 H 5.063358 5.665231 5.461223 2.689056 3.346022 34 H 4.731066 2.552091 4.517681 2.432074 1.978188 35 H 8.028254 2.585220 4.534032 6.084228 5.785497 36 H 3.750322 6.099828 2.194332 3.367951 3.644615 37 H 2.414784 9.142732 7.646038 5.189885 5.071803 38 H 4.376774 10.838793 8.782619 7.122116 7.017020 39 H 6.727281 12.830995 10.437946 9.398329 9.282570 40 H 7.132942 11.617309 8.206416 9.012352 8.971425 41 H 4.948441 9.342639 5.934957 6.573757 6.568976 42 H 4.906923 6.217460 2.327463 3.293061 4.057093 43 H 3.944121 6.634430 3.887768 2.489784 3.438074 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970964 6.878181 6.031092 0.000000 10 N 15.535091 14.285413 13.525359 7.583707 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441563 12 C 1.316937 2.205162 1.344653 6.799752 14.336604 13 C 3.584748 2.424092 1.438577 4.690165 12.118502 14 C 4.257224 3.344782 2.455038 3.765490 11.340355 15 C 4.250774 3.179457 2.853111 4.621749 12.013115 16 C 4.128954 3.707499 3.435528 5.555879 12.865225 17 C 4.739470 4.269669 4.386696 6.596378 13.653361 18 C 5.442740 4.455817 4.869027 6.835592 13.626808 19 C 5.496145 3.992867 4.448827 6.124684 12.862986 20 C 4.920893 3.306765 3.458129 5.023972 12.074690 21 C 5.697208 4.539467 3.750746 2.372510 9.903795 22 C 6.706235 5.797480 4.853111 1.337956 8.877899 23 C 8.483330 7.956753 6.840785 2.298984 7.750847 24 C 8.862132 7.982518 7.015900 1.337236 6.839944 25 C 10.280799 9.280529 8.375344 2.432201 5.372172 26 C 11.296717 10.455761 9.466766 3.707310 4.818528 27 C 12.609006 11.668498 10.729056 4.845612 3.498970 28 C 12.992474 11.834470 11.018371 5.045460 2.586910 29 C 12.126364 10.815554 10.102180 4.204047 3.501724 30 C 10.758565 9.499766 8.754010 2.822811 4.819816 31 C 14.394058 13.180929 12.398158 6.441801 1.158861 32 H 2.145929 2.092728 3.115864 8.861348 16.314736 33 H 2.145550 3.227011 2.126848 6.626830 14.082090 34 H 3.977152 4.111127 3.583499 5.762966 13.094679 35 H 6.245288 5.346585 5.871728 7.754001 14.288354 36 H 6.177096 4.664125 4.143042 2.547604 9.700066 37 H 9.221225 8.864560 7.693165 3.331043 7.686483 38 H 11.161178 10.527249 9.446331 4.062421 5.616077 39 H 13.418380 12.578608 11.588870 5.805574 3.479034 40 H 12.606899 11.148181 10.545034 4.840414 3.483190 41 H 10.143030 8.741507 8.104004 2.459261 5.636617 42 H 4.201460 2.488775 2.046042 4.767819 11.960935 43 H 4.001980 3.235300 2.078205 4.646487 11.916992 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244041 3.200696 1.544597 0.000000 15 C 3.969641 3.590330 2.541412 1.559872 0.000000 16 C 4.068245 3.706986 3.553289 2.558529 1.394249 17 C 4.464837 4.654798 4.681794 3.822808 2.388312 18 C 4.829425 5.421915 5.065571 4.349001 2.789473 19 C 4.705822 5.310033 4.400139 3.843200 2.413311 20 C 4.257868 4.454656 3.135556 2.574509 1.390433 21 C 5.586401 4.609421 2.504909 1.470089 2.418537 22 C 6.775696 5.522045 3.585305 2.558310 3.597334 23 C 8.810222 7.226366 5.645931 4.717364 5.816132 24 C 8.980093 7.635346 5.698162 4.777195 5.733542 25 C 10.333735 9.060104 7.016689 6.142639 7.003929 26 C 11.459216 10.042802 8.131822 7.273146 8.208406 27 C 12.714967 11.361628 9.365664 8.529206 9.400284 28 C 12.954631 11.784577 9.624465 8.810892 9.551344 29 C 11.976534 10.966129 8.708492 7.909778 8.544226 30 C 10.638522 9.595874 7.369741 6.539954 7.217703 31 C 14.323019 13.191634 10.995852 10.203601 10.903072 32 H 1.077182 3.124939 4.439164 5.192285 4.710314 33 H 3.142129 1.075976 2.843078 3.315958 3.998919 34 H 4.270100 3.491399 3.787464 2.786791 2.173575 35 H 5.594871 6.364029 6.135842 5.428995 3.869163 36 H 5.832936 5.199586 2.906645 2.184959 2.662871 37 H 9.652969 7.958310 6.555193 5.661020 6.775036 38 H 11.450462 9.888678 8.170332 7.317108 8.344260 39 H 13.592598 12.154172 10.242996 9.413913 10.328721 40 H 12.348797 11.493793 9.159928 8.402489 8.915591 41 H 9.914964 9.036245 6.734902 5.929269 6.484204 42 H 3.737849 3.331766 1.083346 2.174205 2.846757 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788976 2.384238 1.378534 0.000000 20 C 2.392752 2.719766 2.368839 1.362939 0.000000 21 C 3.541753 4.672923 4.970166 4.255712 2.982606 22 C 4.477664 5.648441 6.065577 5.463705 4.270990 23 C 6.409078 7.601745 8.196483 7.757495 6.631773 24 C 6.519637 7.605309 7.969111 7.362848 6.276777 25 C 7.820456 8.817053 9.060670 8.394200 7.386415 26 C 8.935054 9.967924 10.305282 9.708674 8.692794 27 C 10.156740 11.126720 11.373132 10.733032 9.773925 28 C 10.394782 11.263656 11.339595 10.606162 9.728420 29 C 9.460360 10.265119 10.226459 9.421723 8.585556 30 C 8.139163 9.001220 9.030683 8.243683 7.338581 31 C 11.752293 12.573134 12.587768 11.835180 11.010189 32 H 4.711195 4.820890 5.014510 4.970340 4.786035 33 H 4.038451 5.139220 6.064685 6.009273 5.066500 34 H 1.079177 2.124750 3.390978 3.866557 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.944000 4.856325 4.844022 3.893365 2.680819 37 H 7.262572 8.460779 9.133957 8.766023 7.656211 38 H 8.974857 10.075948 10.551328 10.043023 8.984597 39 H 11.033740 12.027701 12.334439 11.736952 10.766994 40 H 9.877087 10.584347 10.405771 9.537244 8.792065 41 H 7.477764 8.271712 8.187923 7.327369 6.460637 42 H 4.063707 5.011428 5.099781 4.184245 2.939015 43 H 4.395955 5.620862 6.103185 5.460383 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547541 1.468014 0.000000 26 C 6.010453 4.719317 3.011774 2.500728 1.397177 27 C 7.205014 5.973158 4.392903 3.766477 2.413975 28 C 7.397025 6.315749 5.203003 4.253064 2.785264 29 C 6.454883 5.534890 4.956614 3.746843 2.414285 30 C 5.092372 4.154121 3.784280 2.471717 1.397916 31 C 8.775007 7.728047 6.605786 5.681092 4.213312 32 H 6.493451 7.732353 9.825939 9.944630 11.274392 33 H 4.644017 5.315292 6.714481 7.299635 8.749052 34 H 3.870531 4.583447 6.219702 6.559732 7.924885 35 H 6.000111 7.053463 9.130967 8.871212 9.900885 36 H 1.080615 2.084953 4.448921 3.860596 4.914490 37 H 4.827794 3.478535 1.077196 2.227836 2.931292 38 H 6.191042 4.831538 2.704732 2.735676 2.158687 39 H 8.137429 6.859308 5.045370 4.639824 3.394118 40 H 6.934160 6.174698 5.898704 4.612131 3.394926 41 H 4.461780 3.764202 4.055195 2.659209 2.141463 42 H 2.690030 3.883688 6.084161 5.897223 7.090281 43 H 2.824690 3.557191 5.283762 5.475845 6.797062 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403578 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381502 0.000000 31 C 3.708231 2.445213 1.428049 2.447207 3.708840 32 H 12.433698 13.669883 13.855810 12.831353 11.510493 33 H 9.619287 10.968780 11.509252 10.800020 9.427975 34 H 8.924563 10.201594 10.579964 9.758784 8.417800 35 H 11.141020 12.162654 12.076084 10.946857 9.806278 36 H 6.237840 7.306333 7.293501 6.203951 4.908281 37 H 2.876026 4.206236 5.250971 5.289520 4.302828 38 H 1.080375 2.124518 3.376305 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400391 3.864117 40 H 3.864749 3.400257 2.150994 1.080072 2.141404 41 H 3.386115 3.863855 3.386308 2.140492 1.079720 42 H 8.288202 9.436538 9.547711 8.533229 7.248855 43 H 7.799561 9.052575 9.415946 8.609946 7.284304 31 32 33 34 35 31 C 0.000000 32 H 15.207856 0.000000 33 H 12.928808 4.153570 0.000000 34 H 11.964332 4.994224 3.572074 0.000000 35 H 13.280495 5.614151 7.027086 4.251233 0.000000 36 H 8.608954 6.639792 5.408614 4.507400 5.821529 37 H 6.581277 10.686170 7.341750 6.964664 10.052468 38 H 4.567736 12.459267 9.360100 8.835168 11.415628 39 H 2.664615 14.568410 11.695880 11.010636 13.124872 40 H 2.667203 13.149498 11.415282 10.275562 11.068244 41 H 4.584696 10.739321 8.978327 7.870106 8.950725 42 H 10.869885 4.577122 3.827891 4.524857 6.133983 43 H 10.791516 5.146400 2.780895 4.434263 7.180136 36 37 38 39 40 36 H 0.000000 37 H 5.523247 0.000000 38 H 6.589902 2.204816 0.000000 39 H 8.304146 4.648185 2.447513 0.000000 40 H 6.526471 6.310835 4.945002 4.290606 0.000000 41 H 4.100074 4.783128 4.286676 4.943770 2.473746 42 H 2.673123 7.055214 8.454992 10.365330 8.872173 43 H 3.378780 6.106321 7.748813 9.869279 9.142211 41 42 43 41 H 0.000000 42 H 6.512782 0.000000 43 H 6.771217 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356223 0.0584773 0.0557155 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7706439315 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7354317383 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= -0.000102 0.000058 -0.000032 Rot= 1.000000 -0.000001 0.000000 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2539 365. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 999. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3078 509. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 A.U. after 6 cycles NFock= 6 Conv=0.24D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000519 -0.000000069 -0.000000227 2 9 -0.000001768 0.000001522 0.000000632 3 9 0.000000301 -0.000000020 0.000000120 4 8 -0.000001213 0.000000058 -0.000000438 5 1 -0.000001186 0.000000356 -0.000000152 6 7 -0.000002084 -0.000000185 -0.000001058 7 7 -0.000001061 -0.000000352 -0.000000664 8 7 -0.000001221 -0.000000417 -0.000000914 9 7 0.000000639 -0.000000224 0.000000002 10 7 0.000003283 -0.000000411 0.000000942 11 6 -0.000001705 -0.000000231 -0.000000843 12 6 -0.000001776 -0.000000310 -0.000000876 13 6 -0.000000653 -0.000000545 -0.000000652 14 6 -0.000000674 0.000000057 -0.000000352 15 6 -0.000000593 0.000000147 0.000000210 16 6 -0.000001124 0.000000854 0.000000262 17 6 -0.000001209 0.000001148 0.000000620 18 6 -0.000000857 0.000001042 0.000000644 19 6 -0.000000247 0.000001328 0.000000574 20 6 -0.000000172 0.000000198 0.000000332 21 6 -0.000000115 -0.000000051 0.000000031 22 6 0.000000018 -0.000000134 -0.000000134 23 6 0.000000031 -0.000000242 -0.000000298 24 6 0.000000668 -0.000000147 0.000000012 25 6 0.000001144 -0.000000240 0.000000220 26 6 0.000001176 -0.000000344 0.000000241 27 6 0.000001672 -0.000000244 0.000000396 28 6 0.000002259 -0.000000336 0.000000638 29 6 0.000002264 -0.000000332 0.000000780 30 6 0.000001700 -0.000000185 0.000000505 31 6 0.000002916 -0.000000470 0.000000533 32 1 -0.000001772 -0.000000111 -0.000000795 33 1 -0.000001956 -0.000000369 -0.000001110 34 1 -0.000001583 0.000000830 0.000000097 35 1 -0.000000792 0.000001562 0.000001021 36 1 0.000000355 -0.000000215 0.000000024 37 1 -0.000000104 -0.000000221 -0.000000253 38 1 0.000000741 -0.000000358 -0.000000011 39 1 0.000001735 -0.000000418 0.000000257 40 1 0.000002706 -0.000000275 0.000000820 41 1 0.000001729 -0.000000171 0.000000533 42 1 -0.000000238 -0.000000676 -0.000000671 43 1 -0.000000716 -0.000000798 -0.000000998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003283 RMS 0.000000950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000057 Search for a local minimum. Step number 148 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= -4.64D-11 DEPred=-3.18D-11 R= 1.46D+00 Trust test= 1.46D+00 RLast= 2.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-3.97686914D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.51226 0.48774 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003371 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 -0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 -0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 -0.00000 0.00000 2.59036 R5 1.82323 -0.00000 -0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 -0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 -0.00000 -0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 -0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 -0.00000 -0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 -0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 0.00000 0.00000 -0.00000 0.00000 2.03558 R17 2.03330 -0.00000 -0.00000 -0.00000 -0.00000 2.03330 R18 2.91887 -0.00000 -0.00000 -0.00000 -0.00000 2.91887 R19 2.04723 -0.00000 -0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 -0.00000 -0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 -0.00000 -0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 -0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 -0.00000 0.00000 -0.00000 2.63475 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 -0.00000 -0.00000 0.00000 -0.00000 2.61344 R26 2.03935 -0.00000 -0.00000 0.00000 -0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 0.00000 0.00000 -0.00000 0.00000 2.57558 R31 2.60825 -0.00000 -0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 -0.00000 -0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 0.00000 0.00000 -0.00000 0.00000 2.64152 R34 2.03561 -0.00000 -0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 0.00000 0.00000 -0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 -0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 -0.00000 0.00000 2.64168 R38 2.61195 -0.00000 -0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 -0.00000 -0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 -0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 -0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 -0.00000 -0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 -0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 -0.00000 -0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 -0.00000 -0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 -0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 -0.00000 0.00000 1.90389 A3 1.78862 -0.00000 -0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 0.00000 -0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 -0.00000 0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 -0.00000 0.00000 1.95790 A9 2.01096 -0.00000 -0.00000 0.00000 0.00000 2.01096 A10 2.15061 0.00000 0.00000 -0.00000 0.00000 2.15061 A11 2.12159 0.00000 -0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 -0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 -0.00000 0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 0.00000 -0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 -0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 0.00000 -0.00000 0.00000 0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 -0.00000 -0.00000 0.00000 -0.00000 1.92141 A21 1.83230 0.00000 -0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 -0.00000 -0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96104 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 -0.00000 -0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 0.00000 -0.00000 0.00000 -0.00000 2.06762 A30 2.07039 0.00000 -0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 -0.00000 0.00000 -0.00000 0.00000 2.13763 A32 2.07319 -0.00000 -0.00000 0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 -0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 0.00000 -0.00000 0.00000 0.00000 2.08932 A35 2.12830 0.00000 0.00000 -0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 -0.00000 0.00000 2.07092 A37 2.06405 -0.00000 -0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 -0.00000 -0.00000 0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 -0.00000 0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 -0.00000 -0.00000 0.00000 -0.00000 2.09875 A42 2.13700 0.00000 0.00000 -0.00000 0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 -0.00000 0.00000 0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 0.00000 -0.00000 0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 -0.00000 0.00000 2.19269 A48 2.12181 -0.00000 -0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 -0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 -0.00000 -0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 -0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 0.00000 -0.00000 0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 -0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 -0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 -0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 0.00000 0.00000 -0.00000 0.00000 2.08910 A62 2.10069 -0.00000 -0.00000 0.00000 -0.00000 2.10069 A63 2.09339 0.00000 0.00000 -0.00000 0.00000 2.09339 A64 2.09728 0.00000 -0.00000 0.00000 -0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 -0.00000 0.00000 2.09406 A67 2.08878 0.00000 0.00000 -0.00000 0.00000 2.08878 A68 2.09288 0.00000 0.00000 -0.00000 0.00000 2.09288 A69 2.10153 -0.00000 -0.00000 0.00000 -0.00000 2.10152 A70 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 0.00000 -0.00000 0.00000 0.00000 2.07785 A72 2.10049 0.00000 -0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 -0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 -0.00000 0.00000 3.08333 D3 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 -0.00000 0.00000 3.13431 D5 -2.85223 -0.00000 0.00000 -0.00000 0.00000 -2.85223 D6 -0.77522 0.00000 0.00000 -0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 -0.00000 0.00000 0.00000 -0.01217 D11 3.13211 -0.00000 -0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 -0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 -0.00000 -0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 -0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 -0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 -0.00000 -0.00000 0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 -0.00000 0.00000 -0.00000 -0.35690 D22 -2.44910 0.00000 -0.00000 0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 -0.00000 -0.00000 -0.00000 -1.24490 D24 2.93062 -0.00000 -0.00000 -0.00000 -0.00000 2.93062 D25 0.83841 -0.00000 -0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 -0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 -0.00000 0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 -0.00000 0.00000 -0.00000 -3.13944 D30 1.21203 0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98676 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09302 -0.00000 -0.00000 0.00000 -0.00000 0.09302 D46 -3.03093 -0.00000 -0.00000 0.00000 -0.00000 -3.03093 D47 -1.96714 -0.00000 -0.00000 0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 -0.00000 0.00000 -0.00000 1.19209 D49 2.22213 -0.00000 -0.00000 0.00000 -0.00000 2.22212 D50 -0.90182 -0.00000 -0.00000 0.00000 -0.00000 -0.90182 D51 -3.08241 -0.00000 -0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 -0.00000 0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 -0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08543 0.00000 0.00000 0.00000 0.00000 0.08543 D59 3.13766 -0.00000 -0.00000 0.00000 -0.00000 3.13766 D60 -0.06181 0.00000 -0.00000 0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 -0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 -0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 -0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 0.00000 -0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 0.00000 -0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 -0.00000 -0.00000 0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 -0.00000 0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 -0.00000 0.00000 0.01664 D75 0.00453 0.00000 -0.00000 0.00000 -0.00000 0.00453 D76 3.13528 0.00000 0.00000 -0.00000 0.00000 3.13528 D77 -3.12906 0.00000 -0.00001 0.00000 -0.00001 -3.12906 D78 0.00169 -0.00000 -0.00000 -0.00000 -0.00000 0.00169 D79 -3.07758 -0.00000 -0.00005 -0.00000 -0.00005 -3.07764 D80 0.06469 -0.00000 -0.00005 -0.00000 -0.00005 0.06463 D81 0.07543 -0.00000 -0.00006 0.00000 -0.00006 0.07537 D82 -3.06549 -0.00000 -0.00006 0.00000 -0.00006 -3.06554 D83 -3.13838 0.00000 0.00000 -0.00000 0.00000 -3.13838 D84 0.00872 -0.00000 -0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 -0.00000 -0.00000 -0.00000 0.00254 D86 -3.13355 -0.00000 -0.00001 -0.00000 -0.00001 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 -0.00000 0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 -0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 -0.00000 0.00000 -0.00088 D92 -3.14075 -0.00000 -0.00000 0.00000 -0.00000 -3.14075 D93 3.13532 0.00000 0.00000 0.00000 0.00000 3.13532 D94 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 -0.00000 0.00000 -0.00000 3.14121 D97 3.13887 0.00000 0.00000 -0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 -0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 -0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 -0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 -0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 -0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 -0.00000 0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 -0.00000 -0.00000 -0.00000 -3.14029 D106 -0.00011 0.00000 -0.00000 0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.176039D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233961 5.336063 7.763112 2 9 0 -0.209397 7.358297 1.454096 3 9 0 3.029565 10.099840 4.840816 4 8 0 2.783119 5.893664 5.091161 5 1 0 1.838031 5.707577 5.036009 6 7 0 4.851961 6.240103 1.504169 7 7 0 4.808770 8.241225 2.550054 8 7 0 4.710837 7.232894 3.444445 9 7 0 1.916306 7.709221 8.767771 10 7 0 -0.156709 9.187806 15.911228 11 6 0 4.895029 7.593320 1.406768 12 6 0 4.725912 6.052013 2.801496 13 6 0 4.463367 7.507971 4.834624 14 6 0 2.973939 7.286567 5.178663 15 6 0 2.074391 8.054485 4.161651 16 6 0 1.282075 7.344795 3.260259 17 6 0 0.549361 8.050823 2.323635 18 6 0 0.525416 9.443982 2.303928 19 6 0 1.347057 10.131597 3.171366 20 6 0 2.119893 9.440136 4.055791 21 6 0 2.621981 7.813803 6.505053 22 6 0 2.249850 7.098282 7.625129 23 6 0 1.780198 5.496557 9.376802 24 6 0 1.658573 6.838349 9.749277 25 6 0 1.271825 7.320941 11.080666 26 6 0 1.069447 6.441032 12.146925 27 6 0 0.701866 6.917132 13.391372 28 6 0 0.532261 8.290730 13.584713 29 6 0 0.734550 9.179566 12.524835 30 6 0 1.101573 8.693336 11.284906 31 6 0 0.152074 8.786244 14.868942 32 1 0 4.999131 8.114548 0.469856 33 1 0 4.645924 5.110870 3.316838 34 1 0 1.267076 6.266257 3.226283 35 1 0 -0.180072 9.936474 1.642537 36 1 0 2.637970 8.887358 6.627331 37 1 0 1.614044 4.623523 9.985536 38 1 0 1.201991 5.376806 12.016292 39 1 0 0.547108 6.233946 14.213279 40 1 0 0.602690 10.240429 12.678905 41 1 0 1.259795 9.370010 10.458544 42 1 0 4.745254 8.537384 5.020329 43 1 0 5.057005 6.840046 5.455608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061382 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780625 4.443753 4.555198 0.964812 0.000000 6 N 6.844383 5.183648 5.417740 4.155314 4.673463 7 N 6.499660 5.211783 3.444940 4.008932 4.628676 8 N 5.327642 5.309041 3.604983 2.867283 3.621145 9 N 2.596559 7.624408 4.730261 4.191070 4.235416 10 N 9.324324 14.572527 11.555872 11.686223 11.591435 11 C 7.251179 5.110053 4.642767 4.574249 5.106139 12 C 5.598217 5.280070 4.839558 3.007006 3.667634 13 C 4.273579 5.769324 2.962028 2.344149 3.189729 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515064 3.609878 2.357350 2.456711 2.515621 16 C 5.021631 2.342413 3.625211 2.776889 2.478479 17 C 6.308384 1.345883 4.084861 4.159593 3.808996 18 C 7.042501 2.369018 3.624460 5.046846 4.811232 19 C 6.698349 3.614244 2.370423 4.869083 4.825962 20 C 5.531786 4.065521 1.370758 3.753574 3.869402 21 C 2.805792 5.808301 2.856881 2.389977 2.684932 22 C 1.767684 6.648094 4.167697 2.855954 2.967693 23 C 1.683940 8.378176 6.582272 4.419306 4.346304 24 C 2.555932 8.518784 6.050614 4.884166 4.850335 25 C 3.983919 9.739931 7.053201 6.339976 6.281831 26 C 4.668497 10.808025 8.402866 7.281489 7.189840 27 C 6.043542 11.980133 9.415934 8.618155 8.518567 28 C 6.746619 12.188985 9.271738 9.107838 9.025411 29 C 6.300377 11.259188 8.072059 8.381723 8.327958 30 C 4.995660 10.007288 6.871805 7.002017 6.964614 31 C 8.168894 13.495473 10.515170 10.530642 10.440652 32 H 8.279959 5.354382 5.189014 5.585651 6.052753 33 H 5.063361 5.665234 5.461222 2.689058 3.346023 34 H 4.731062 2.552091 4.517681 2.432074 1.978187 35 H 8.028249 2.585220 4.534032 6.084227 5.785496 36 H 3.750322 6.099827 2.194332 3.367951 3.644615 37 H 2.414783 9.142723 7.646037 5.189884 5.071800 38 H 4.376775 10.838741 8.782626 7.122116 7.017001 39 H 6.727282 12.830948 10.437949 9.398328 9.282555 40 H 7.132943 11.617337 8.206408 9.012352 8.971437 41 H 4.948442 9.342677 5.934948 6.573759 6.568993 42 H 4.906924 6.217461 2.327462 3.293061 4.057093 43 H 3.944124 6.634431 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441562 12 C 1.316937 2.205162 1.344653 6.799754 14.336606 13 C 3.584748 2.424092 1.438577 4.690167 12.118503 14 C 4.257225 3.344781 2.455037 3.765490 11.340354 15 C 4.250774 3.179456 2.853111 4.621746 12.013110 16 C 4.128957 3.707500 3.435529 5.555874 12.865217 17 C 4.739473 4.269671 4.386697 6.596372 13.653350 18 C 5.442743 4.455819 4.869029 6.835586 13.626796 19 C 5.496147 3.992867 4.448828 6.124679 12.862976 20 C 4.920892 3.306764 3.458128 5.023969 12.074684 21 C 5.697208 4.539466 3.750746 2.372510 9.903794 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483333 7.956755 6.840787 2.298984 7.750849 24 C 8.862135 7.982519 7.015903 1.337236 6.839944 25 C 10.280801 9.280530 8.375346 2.432201 5.372172 26 C 11.296727 10.455772 9.466780 3.707311 4.818527 27 C 12.609014 11.668507 10.729068 4.845612 3.498969 28 C 12.992475 11.834470 11.018373 5.045460 2.586909 29 C 12.126359 10.815544 10.102171 4.204045 3.501724 30 C 10.758559 9.499756 8.754000 2.822809 4.819816 31 C 14.394059 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861348 16.314734 33 H 2.145550 3.227011 2.126848 6.626832 14.082094 34 H 3.977155 4.111129 3.583501 5.762962 13.094673 35 H 6.245291 5.346588 5.871730 7.753993 14.288338 36 H 6.177095 4.664124 4.143042 2.547604 9.700064 37 H 9.221226 8.864561 7.693167 3.331043 7.686487 38 H 11.161195 10.527270 9.446355 4.062425 5.616076 39 H 13.418393 12.578623 11.588888 5.805575 3.479034 40 H 12.606888 11.148163 10.545017 4.840411 3.483190 41 H 10.143018 8.741487 8.103983 2.459257 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960936 43 H 4.001980 3.235300 2.078205 4.646491 11.916996 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244041 3.200696 1.544597 0.000000 15 C 3.969641 3.590330 2.541412 1.559871 0.000000 16 C 4.068247 3.706988 3.553290 2.558529 1.394249 17 C 4.464839 4.654801 4.681795 3.822807 2.388312 18 C 4.829427 5.421917 5.065572 4.349001 2.789473 19 C 4.705822 5.310035 4.400140 3.843200 2.413312 20 C 4.257867 4.454656 3.135556 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522046 3.585307 2.558310 3.597331 23 C 8.810223 7.226369 5.645934 4.717364 5.816129 24 C 8.980094 7.635349 5.698165 4.777196 5.733538 25 C 10.333736 9.060107 7.016692 6.142638 7.003925 26 C 11.459224 10.042814 8.131839 7.273149 8.208395 27 C 12.714975 11.361639 9.365678 8.529207 9.400274 28 C 12.954631 11.784580 9.624467 8.810891 9.551339 29 C 11.976526 10.966123 8.708482 7.909775 8.544228 30 C 10.638514 9.595867 7.369729 6.539951 7.217706 31 C 14.323018 13.191636 10.995853 10.203600 10.903067 32 H 1.077182 3.124939 4.439164 5.192285 4.710314 33 H 3.142129 1.075976 2.843078 3.315959 3.998919 34 H 4.270103 3.491402 3.787465 2.786791 2.173575 35 H 5.594874 6.364032 6.135843 5.428995 3.869163 36 H 5.832936 5.199586 2.906645 2.184959 2.662870 37 H 9.652969 7.958312 6.555195 5.661020 6.775032 38 H 11.450479 9.888700 8.170361 7.317113 8.344245 39 H 13.592610 12.154188 10.243017 9.413915 10.328707 40 H 12.348783 11.493781 9.159908 8.402485 8.915598 41 H 9.914949 9.036230 6.734876 5.929264 6.484215 42 H 3.737849 3.331765 1.083346 2.174205 2.846757 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788977 2.384238 1.378535 0.000000 20 C 2.392752 2.719766 2.368839 1.362939 0.000000 21 C 3.541752 4.672921 4.970163 4.255710 2.982605 22 C 4.477661 5.648437 6.065572 5.463702 4.270988 23 C 6.409072 7.601737 8.196475 7.757490 6.631770 24 C 6.519631 7.605301 7.969103 7.362842 6.276774 25 C 7.820449 8.817044 9.060660 8.394193 7.386411 26 C 8.935034 9.967896 10.305255 9.708656 8.692785 27 C 10.156721 11.126694 11.373105 10.733014 9.773915 28 C 10.394775 11.263646 11.339583 10.606153 9.728415 29 C 9.460366 10.265127 10.226465 9.421725 8.585556 30 C 8.139171 9.001231 9.030692 8.243688 7.338583 31 C 11.752285 12.573123 12.587756 11.835170 11.010183 32 H 4.711197 4.820893 5.014512 4.970340 4.786034 33 H 4.038452 5.139222 6.064687 6.009275 5.066500 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262566 8.460772 9.133950 8.766018 7.656208 38 H 8.974826 10.075906 10.551288 10.042997 8.984585 39 H 11.033712 12.027664 12.334402 11.736927 10.766981 40 H 9.877103 10.584368 10.405790 9.537255 8.792069 41 H 7.477787 8.271743 8.187952 7.327387 6.460645 42 H 4.063708 5.011429 5.099783 4.184247 2.939016 43 H 4.395956 5.620863 6.103185 5.460383 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547542 1.468014 0.000000 26 C 6.010456 4.719318 3.011774 2.500729 1.397178 27 C 7.205015 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203005 4.253064 2.785264 29 C 6.454880 5.534888 4.956616 3.746843 2.414286 30 C 5.092369 4.154119 3.784282 2.471717 1.397916 31 C 8.775006 7.728047 6.605788 5.681092 4.213312 32 H 6.493450 7.732353 9.825940 9.944630 11.274392 33 H 4.644019 5.315294 6.714485 7.299639 8.749056 34 H 3.870530 4.583444 6.219696 6.559727 7.924879 35 H 6.000108 7.053458 9.130958 8.871202 9.900873 36 H 1.080615 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931295 38 H 6.191048 4.831542 2.704731 2.735677 2.158687 39 H 8.137432 6.859310 5.045371 4.639825 3.394118 40 H 6.934154 6.174696 5.898706 4.612131 3.394926 41 H 4.461774 3.764199 4.055197 2.659209 2.141463 42 H 2.690030 3.883689 6.084163 5.897226 7.090284 43 H 2.824691 3.557194 5.283767 5.475851 6.797068 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428049 2.447207 3.708840 32 H 12.433705 13.669889 13.855809 12.831345 11.510485 33 H 9.619301 10.968792 11.509256 10.800015 9.427969 34 H 8.924543 10.201575 10.579958 9.758792 8.417810 35 H 11.140987 12.162622 12.076069 10.946865 9.806289 36 H 6.237843 7.306335 7.293499 6.203945 4.908275 37 H 2.876027 4.206238 5.250975 5.289525 4.302833 38 H 1.080374 2.124517 3.376305 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400391 3.864117 40 H 3.864749 3.400257 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386308 2.140492 1.079720 42 H 8.288222 9.436555 9.547713 8.533214 7.248839 43 H 7.799587 9.052598 9.415951 8.609932 7.284288 31 32 33 34 35 31 C 0.000000 32 H 15.207854 0.000000 33 H 12.928812 4.153570 0.000000 34 H 11.964325 4.994227 3.572077 0.000000 35 H 13.280480 5.614155 7.027088 4.251233 0.000000 36 H 8.608952 6.639791 5.408614 4.507399 5.821527 37 H 6.581282 10.686170 7.341753 6.964658 10.052459 38 H 4.567735 12.459281 9.360122 8.835135 11.415579 39 H 2.664615 14.568420 11.695898 11.010608 13.124827 40 H 2.667203 13.149485 11.415271 10.275579 11.068267 41 H 4.584696 10.739307 8.978313 7.870130 8.950759 42 H 10.869886 4.577122 3.827890 4.524858 6.133985 43 H 10.791520 5.146400 2.780895 4.434263 7.180136 36 37 38 39 40 36 H 0.000000 37 H 5.523247 0.000000 38 H 6.589909 2.204812 0.000000 39 H 8.304150 4.648186 2.447512 0.000000 40 H 6.526462 6.310841 4.945002 4.290606 0.000000 41 H 4.100063 4.783134 4.286676 4.943769 2.473746 42 H 2.673123 7.055215 8.455026 10.365355 8.872147 43 H 3.378780 6.106325 7.748857 9.869313 9.142185 41 42 43 41 H 0.000000 42 H 6.512747 0.000000 43 H 6.771181 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356220 0.0584773 0.0557155 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708034340 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7355912414 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1630. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1218 919. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 19. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3267 3160. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000545 -0.000000102 -0.000000279 2 9 -0.000001747 0.000001563 0.000000669 3 9 0.000000305 0.000000030 0.000000131 4 8 -0.000001169 0.000000052 -0.000000414 5 1 -0.000001211 0.000000359 -0.000000159 6 7 -0.000002111 -0.000000206 -0.000001023 7 7 -0.000001093 -0.000000360 -0.000000689 8 7 -0.000001174 -0.000000420 -0.000000840 9 7 0.000000629 -0.000000212 0.000000022 10 7 0.000003292 -0.000000416 0.000000926 11 6 -0.000001668 -0.000000205 -0.000000839 12 6 -0.000001787 -0.000000314 -0.000000944 13 6 -0.000000652 -0.000000537 -0.000000692 14 6 -0.000000667 0.000000018 -0.000000253 15 6 -0.000000658 0.000000254 0.000000108 16 6 -0.000001164 0.000000864 0.000000253 17 6 -0.000001210 0.000001177 0.000000593 18 6 -0.000000827 0.000001034 0.000000670 19 6 -0.000000267 0.000001190 0.000000555 20 6 -0.000000189 0.000000195 0.000000311 21 6 -0.000000071 -0.000000133 -0.000000044 22 6 0.000000061 -0.000000091 -0.000000123 23 6 0.000000024 -0.000000241 -0.000000227 24 6 0.000000610 -0.000000161 -0.000000006 25 6 0.000001170 -0.000000251 0.000000246 26 6 0.000001174 -0.000000352 0.000000230 27 6 0.000001716 -0.000000275 0.000000378 28 6 0.000002259 -0.000000332 0.000000635 29 6 0.000002245 -0.000000322 0.000000730 30 6 0.000001707 -0.000000179 0.000000488 31 6 0.000002877 -0.000000436 0.000000633 32 1 -0.000001769 -0.000000112 -0.000000795 33 1 -0.000001959 -0.000000379 -0.000001098 34 1 -0.000001584 0.000000838 0.000000090 35 1 -0.000000774 0.000001561 0.000001028 36 1 0.000000370 -0.000000179 0.000000028 37 1 -0.000000105 -0.000000224 -0.000000236 38 1 0.000000771 -0.000000367 -0.000000020 39 1 0.000001743 -0.000000426 0.000000278 40 1 0.000002690 -0.000000259 0.000000822 41 1 0.000001707 -0.000000174 0.000000515 42 1 -0.000000236 -0.000000664 -0.000000659 43 1 -0.000000711 -0.000000806 -0.000000997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003292 RMS 0.000000948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000034 Search for a local minimum. Step number 149 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= 6.09D-11 DEPred=-2.18D-11 R=-2.80D+00 Trust test=-2.80D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-7.70672868D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000710 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 -0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91887 0.00000 0.00000 0.00000 0.00000 2.91887 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 -0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 -0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 -0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 -0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 -0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 -0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 -0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 -0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 -0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 -0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 -0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 -0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 -0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 0.00000 0.00000 0.00000 0.00000 3.13431 D5 -2.85223 -0.00000 0.00000 0.00000 0.00000 -2.85223 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 -0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24490 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93062 D25 0.83841 0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09302 -0.00000 0.00000 -0.00000 -0.00000 0.09302 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90182 -0.00000 0.00000 -0.00000 -0.00000 -0.90182 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08543 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12906 -0.00000 0.00000 -0.00000 -0.00000 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07764 -0.00000 0.00000 -0.00001 -0.00001 -3.07765 D80 0.06463 -0.00000 0.00000 -0.00001 -0.00001 0.06462 D81 0.07537 -0.00000 0.00000 -0.00001 -0.00001 0.07536 D82 -3.06554 -0.00000 0.00000 -0.00001 -0.00001 -3.06556 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00000 -0.00000 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D93 3.13532 0.00000 0.00000 0.00000 0.00000 3.13532 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-8.211744D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233964 5.336064 7.763113 2 9 0 -0.209397 7.358292 1.454097 3 9 0 3.029560 10.099840 4.840816 4 8 0 2.783121 5.893664 5.091162 5 1 0 1.838034 5.707575 5.036009 6 7 0 4.851963 6.240105 1.504170 7 7 0 4.808769 8.241228 2.550054 8 7 0 4.710838 7.232897 3.444445 9 7 0 1.916307 7.709221 8.767770 10 7 0 -0.156709 9.187806 15.911228 11 6 0 4.895029 7.593322 1.406767 12 6 0 4.725914 6.052016 2.801496 13 6 0 4.463368 7.507974 4.834623 14 6 0 2.973940 7.286568 5.178663 15 6 0 2.074390 8.054483 4.161651 16 6 0 1.282075 7.344792 3.260260 17 6 0 0.549359 8.050819 2.323635 18 6 0 0.525412 9.443978 2.303928 19 6 0 1.347052 10.131596 3.171366 20 6 0 2.119889 9.440134 4.055791 21 6 0 2.621981 7.813804 6.505053 22 6 0 2.249852 7.098283 7.625129 23 6 0 1.780201 5.496557 9.376802 24 6 0 1.658574 6.838350 9.749277 25 6 0 1.271825 7.320941 11.080665 26 6 0 1.069435 6.441031 12.146922 27 6 0 0.701854 6.917132 13.391369 28 6 0 0.532261 8.290730 13.584712 29 6 0 0.734563 9.179567 12.524838 30 6 0 1.101585 8.693338 11.284909 31 6 0 0.152074 8.786245 14.868942 32 1 0 4.999130 8.114550 0.469855 33 1 0 4.645928 5.110873 3.316839 34 1 0 1.267078 6.266254 3.226283 35 1 0 -0.180077 9.936468 1.642537 36 1 0 2.637968 8.887359 6.627331 37 1 0 1.614048 4.623523 9.985536 38 1 0 1.201968 5.376805 12.016286 39 1 0 0.547086 6.233944 14.213273 40 1 0 0.602713 10.240431 12.678911 41 1 0 1.259817 9.370012 10.458550 42 1 0 4.745252 8.537387 5.020328 43 1 0 5.057007 6.840050 5.455608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061381 0.000000 3 F 5.645029 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780625 4.443752 4.555198 0.964812 0.000000 6 N 6.844383 5.183649 5.417741 4.155315 4.673462 7 N 6.499660 5.211783 3.444941 4.008932 4.628675 8 N 5.327642 5.309041 3.604984 2.867283 3.621144 9 N 2.596559 7.624408 4.730260 4.191070 4.235417 10 N 9.324324 14.572527 11.555870 11.686223 11.591436 11 C 7.251179 5.110053 4.642768 4.574249 5.106139 12 C 5.598217 5.280070 4.839558 3.007006 3.667634 13 C 4.273579 5.769323 2.962029 2.344149 3.189729 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515063 3.609878 2.357350 2.456711 2.515620 16 C 5.021630 2.342412 3.625211 2.776889 2.478478 17 C 6.308383 1.345883 4.084861 4.159593 3.808995 18 C 7.042500 2.369018 3.624460 5.046845 4.811231 19 C 6.698349 3.614244 2.370423 4.869083 4.825962 20 C 5.531785 4.065520 1.370758 3.753574 3.869401 21 C 2.805791 5.808301 2.856881 2.389977 2.684932 22 C 1.767684 6.648094 4.167696 2.855954 2.967693 23 C 1.683940 8.378175 6.582270 4.419305 4.346304 24 C 2.555932 8.518783 6.050612 4.884166 4.850335 25 C 3.983919 9.739930 7.053200 6.339976 6.281832 26 C 4.668497 10.808020 8.402865 7.281489 7.189839 27 C 6.043542 11.980128 9.415933 8.618155 8.518566 28 C 6.746619 12.188984 9.271736 9.107837 9.025412 29 C 6.300377 11.259192 8.072057 8.381723 8.327961 30 C 4.995661 10.007293 6.871803 7.002017 6.964617 31 C 8.168894 13.495473 10.515168 10.530642 10.440653 32 H 8.279959 5.354382 5.189015 5.585651 6.052753 33 H 5.063362 5.665234 5.461222 2.689058 3.346023 34 H 4.731062 2.552091 4.517681 2.432074 1.978186 35 H 8.028248 2.585220 4.534033 6.084227 5.785495 36 H 3.750322 6.099827 2.194331 3.367951 3.644615 37 H 2.414783 9.142722 7.646036 5.189884 5.071800 38 H 4.376775 10.838731 8.782626 7.122116 7.016997 39 H 6.727282 12.830940 10.437949 9.398328 9.282553 40 H 7.132943 11.617345 8.206405 9.012353 8.971441 41 H 4.948443 9.342686 5.934945 6.573759 6.568997 42 H 4.906924 6.217461 2.327463 3.293060 4.057093 43 H 3.944125 6.634431 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799753 14.336605 13 C 3.584748 2.424092 1.438577 4.690167 12.118503 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621746 12.013109 16 C 4.128957 3.707500 3.435528 5.555874 12.865217 17 C 4.739473 4.269671 4.386697 6.596371 13.653349 18 C 5.442744 4.455819 4.869029 6.835585 13.626794 19 C 5.496148 3.992869 4.448829 6.124679 12.862974 20 C 4.920893 3.306765 3.458129 5.023968 12.074682 21 C 5.697209 4.539466 3.750746 2.372510 9.903793 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483333 7.956754 6.840787 2.298984 7.750849 24 C 8.862135 7.982519 7.015902 1.337235 6.839944 25 C 10.280801 9.280530 8.375346 2.432201 5.372172 26 C 11.296728 10.455774 9.466782 3.707312 4.818527 27 C 12.609015 11.668508 10.729070 4.845613 3.498969 28 C 12.992475 11.834469 11.018372 5.045460 2.586909 29 C 12.126358 10.815542 10.102169 4.204045 3.501724 30 C 10.758558 9.499754 8.753997 2.822808 4.819816 31 C 14.394059 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314734 33 H 2.145550 3.227011 2.126848 6.626832 14.082093 34 H 3.977155 4.111129 3.583500 5.762962 13.094673 35 H 6.245292 5.346588 5.871730 7.753993 14.288337 36 H 6.177096 4.664124 4.143042 2.547604 9.700063 37 H 9.221226 8.864560 7.693166 3.331043 7.686487 38 H 11.161198 10.527273 9.446359 4.062425 5.616076 39 H 13.418395 12.578625 11.588891 5.805576 3.479034 40 H 12.606886 11.148160 10.545013 4.840410 3.483190 41 H 10.143015 8.741483 8.103979 2.459256 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960935 43 H 4.001980 3.235300 2.078205 4.646490 11.916995 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244041 3.200696 1.544597 0.000000 15 C 3.969642 3.590331 2.541412 1.559871 0.000000 16 C 4.068247 3.706988 3.553290 2.558528 1.394249 17 C 4.464840 4.654801 4.681795 3.822807 2.388312 18 C 4.829428 5.421918 5.065572 4.349001 2.789473 19 C 4.705824 5.310036 4.400141 3.843200 2.413313 20 C 4.257868 4.454657 3.135557 2.574508 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522046 3.585307 2.558310 3.597331 23 C 8.810223 7.226369 5.645934 4.717364 5.816128 24 C 8.980094 7.635349 5.698165 4.777195 5.733537 25 C 10.333736 9.060107 7.016692 6.142638 7.003925 26 C 11.459226 10.042815 8.131842 7.273149 8.208393 27 C 12.714976 11.361640 9.365680 8.529208 9.400272 28 C 12.954631 11.784579 9.624467 8.810891 9.551338 29 C 11.976524 10.966122 8.708479 7.909774 8.544229 30 C 10.638512 9.595866 7.369726 6.539951 7.217707 31 C 14.323017 13.191636 10.995853 10.203600 10.903066 32 H 1.077182 3.124939 4.439164 5.192285 4.710314 33 H 3.142129 1.075976 2.843078 3.315959 3.998919 34 H 4.270102 3.491402 3.787465 2.786791 2.173575 35 H 5.594875 6.364032 6.135844 5.428995 3.869163 36 H 5.832936 5.199586 2.906645 2.184959 2.662870 37 H 9.652969 7.958312 6.555195 5.661019 6.775031 38 H 11.450482 9.888703 8.170366 7.317114 8.344242 39 H 13.592612 12.154191 10.243021 9.413916 10.328704 40 H 12.348781 11.493778 9.159903 8.402484 8.915600 41 H 9.914946 9.036227 6.734870 5.929263 6.484218 42 H 3.737849 3.331765 1.083346 2.174205 2.846757 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541752 4.672921 4.970163 4.255711 2.982605 22 C 4.477661 5.648437 6.065572 5.463702 4.270988 23 C 6.409072 7.601736 8.196474 7.757489 6.631769 24 C 6.519631 7.605300 7.969101 7.362841 6.276773 25 C 7.820449 8.817043 9.060659 8.394192 7.386410 26 C 8.935030 9.967891 10.305250 9.708653 8.692783 27 C 10.156718 11.126689 11.373101 10.733010 9.773913 28 C 10.394775 11.263645 11.339582 10.606151 9.728414 29 C 9.460369 10.265130 10.226468 9.421727 8.585556 30 C 8.139174 9.001234 9.030696 8.243690 7.338583 31 C 11.752285 12.573122 12.587755 11.835169 11.010182 32 H 4.711197 4.820894 5.014513 4.970342 4.786035 33 H 4.038452 5.139222 6.064688 6.009276 5.066500 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262566 8.460771 9.133949 8.766018 7.656207 38 H 8.974820 10.075898 10.551280 10.042992 8.984582 39 H 11.033708 12.027657 12.334395 11.736922 10.766978 40 H 9.877107 10.584374 10.405795 9.537258 8.792070 41 H 7.477794 8.271751 8.187959 7.327392 6.460647 42 H 4.063708 5.011429 5.099783 4.184247 2.939016 43 H 4.395955 5.620863 6.103185 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547542 1.468014 0.000000 26 C 6.010456 4.719319 3.011774 2.500729 1.397178 27 C 7.205015 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203005 4.253064 2.785264 29 C 6.454879 5.534888 4.956617 3.746843 2.414286 30 C 5.092368 4.154119 3.784283 2.471717 1.397916 31 C 8.775005 7.728047 6.605788 5.681092 4.213312 32 H 6.493450 7.732352 9.825940 9.944630 11.274392 33 H 4.644019 5.315294 6.714485 7.299639 8.749056 34 H 3.870530 4.583444 6.219696 6.559726 7.924879 35 H 6.000108 7.053457 9.130956 8.871201 9.900872 36 H 1.080614 2.084953 4.448920 3.860596 4.914489 37 H 4.827793 3.478534 1.077196 2.227837 2.931295 38 H 6.191049 4.831542 2.704731 2.735678 2.158687 39 H 8.137432 6.859310 5.045370 4.639825 3.394118 40 H 6.934153 6.174696 5.898707 4.612131 3.394926 41 H 4.461772 3.764199 4.055198 2.659209 2.141463 42 H 2.690030 3.883689 6.084164 5.897226 7.090284 43 H 2.824691 3.557194 5.283767 5.475851 6.797068 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447206 3.708839 32 H 12.433706 13.669890 13.855808 12.831344 11.510484 33 H 9.619303 10.968794 11.509256 10.800014 9.427968 34 H 8.924539 10.201572 10.579958 9.758795 8.417813 35 H 11.140981 12.162616 12.076068 10.946869 9.806293 36 H 6.237844 7.306335 7.293499 6.203944 4.908274 37 H 2.876027 4.206238 5.250976 5.289526 4.302834 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288225 9.436557 9.547712 8.533211 7.248835 43 H 7.799591 9.052601 9.415951 8.609928 7.284284 31 32 33 34 35 31 C 0.000000 32 H 15.207853 0.000000 33 H 12.928811 4.153570 0.000000 34 H 11.964326 4.994227 3.572077 0.000000 35 H 13.280479 5.614156 7.027089 4.251232 0.000000 36 H 8.608951 6.639791 5.408614 4.507400 5.821527 37 H 6.581282 10.686170 7.341752 6.964658 10.052458 38 H 4.567735 12.459283 9.360126 8.835129 11.415570 39 H 2.664615 14.568421 11.695900 11.010603 13.124818 40 H 2.667203 13.149482 11.415268 10.275584 11.068274 41 H 4.584696 10.739304 8.978310 7.870136 8.950768 42 H 10.869885 4.577122 3.827890 4.524858 6.133985 43 H 10.791519 5.146400 2.780894 4.434263 7.180136 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589910 2.204810 0.000000 39 H 8.304150 4.648185 2.447511 0.000000 40 H 6.526461 6.310842 4.945002 4.290606 0.000000 41 H 4.100060 4.783135 4.286676 4.943769 2.473746 42 H 2.673123 7.055215 8.455032 10.365360 8.872141 43 H 3.378780 6.106325 7.748865 9.869319 9.142179 41 42 43 41 H 0.000000 42 H 6.512740 0.000000 43 H 6.771173 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356219 0.0584773 0.0557155 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708455785 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356333862 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3202 1100. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3458 227. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000537 -0.000000161 -0.000000327 2 9 -0.000001725 0.000001591 0.000000702 3 9 0.000000246 -0.000000013 0.000000074 4 8 -0.000001134 0.000000011 -0.000000422 5 1 -0.000001241 0.000000372 -0.000000158 6 7 -0.000002118 -0.000000202 -0.000000985 7 7 -0.000001098 -0.000000320 -0.000000722 8 7 -0.000001167 -0.000000419 -0.000000805 9 7 0.000000597 -0.000000191 0.000000117 10 7 0.000003295 -0.000000419 0.000000910 11 6 -0.000001664 -0.000000213 -0.000000828 12 6 -0.000001790 -0.000000350 -0.000001010 13 6 -0.000000658 -0.000000519 -0.000000725 14 6 -0.000000621 -0.000000036 -0.000000271 15 6 -0.000000667 0.000000380 0.000000092 16 6 -0.000001215 0.000000811 0.000000220 17 6 -0.000001241 0.000001184 0.000000537 18 6 -0.000000760 0.000001167 0.000000735 19 6 -0.000000262 0.000000861 0.000000577 20 6 -0.000000174 0.000000400 0.000000296 21 6 -0.000000039 -0.000000114 -0.000000141 22 6 0.000000036 -0.000000123 -0.000000052 23 6 0.000000012 -0.000000174 -0.000000150 24 6 0.000000599 -0.000000221 0.000000035 25 6 0.000001174 -0.000000268 0.000000228 26 6 0.000001192 -0.000000333 0.000000147 27 6 0.000001744 -0.000000438 0.000000328 28 6 0.000002273 -0.000000338 0.000000582 29 6 0.000002273 -0.000000236 0.000000598 30 6 0.000001725 -0.000000243 0.000000453 31 6 0.000002805 -0.000000345 0.000000874 32 1 -0.000001769 -0.000000115 -0.000000785 33 1 -0.000001959 -0.000000384 -0.000001090 34 1 -0.000001581 0.000000815 0.000000091 35 1 -0.000000763 0.000001548 0.000001042 36 1 0.000000372 -0.000000111 0.000000035 37 1 -0.000000106 -0.000000209 -0.000000253 38 1 0.000000775 -0.000000349 -0.000000007 39 1 0.000001740 -0.000000437 0.000000320 40 1 0.000002674 -0.000000226 0.000000841 41 1 0.000001697 -0.000000171 0.000000521 42 1 -0.000000239 -0.000000642 -0.000000650 43 1 -0.000000702 -0.000000823 -0.000000974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003295 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000013 Search for a local minimum. Step number 150 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 Trust test= 0.00D+00 RLast= 2.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-1.20921825D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000823 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 -0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 -0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 -0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 -0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91887 0.00000 0.00000 0.00000 0.00000 2.91887 R19 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 -0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 -0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 -0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 -0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 -0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 -0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 -0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 -0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 -0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 -0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 -0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 -0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 -0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 -0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 -0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 -0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 -0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 -0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 -0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 -0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 -0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 -0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13431 0.00000 0.00000 -0.00000 -0.00000 3.13431 D5 -2.85223 0.00000 0.00000 0.00000 0.00000 -2.85223 D6 -0.77522 -0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24490 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93062 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 -0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09302 0.00000 0.00000 0.00000 0.00000 0.09302 D46 -3.03093 0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96714 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90182 0.00000 0.00000 0.00000 0.00000 -0.90182 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 0.00000 0.00000 0.00000 0.00000 -3.12906 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07765 0.00000 0.00000 0.00001 0.00001 -3.07764 D80 0.06462 0.00000 0.00000 0.00001 0.00001 0.06463 D81 0.07536 0.00000 0.00000 0.00001 0.00001 0.07537 D82 -3.06556 0.00000 0.00000 0.00001 0.00001 -3.06554 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13532 -0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.809310D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233960 5.336064 7.763112 2 9 0 -0.209396 7.358298 1.454095 3 9 0 3.029565 10.099840 4.840817 4 8 0 2.783118 5.893664 5.091161 5 1 0 1.838030 5.707577 5.036008 6 7 0 4.851962 6.240101 1.504170 7 7 0 4.808771 8.241224 2.550054 8 7 0 4.710837 7.232894 3.444446 9 7 0 1.916306 7.709221 8.767770 10 7 0 -0.156708 9.187805 15.911229 11 6 0 4.895030 7.593319 1.406768 12 6 0 4.725912 6.052012 2.801497 13 6 0 4.463367 7.507971 4.834624 14 6 0 2.973939 7.286567 5.178663 15 6 0 2.074391 8.054485 4.161651 16 6 0 1.282075 7.344795 3.260259 17 6 0 0.549361 8.050824 2.323635 18 6 0 0.525417 9.443983 2.303928 19 6 0 1.347057 10.131599 3.171366 20 6 0 2.119893 9.440136 4.055791 21 6 0 2.621981 7.813803 6.505053 22 6 0 2.249850 7.098282 7.625129 23 6 0 1.780198 5.496557 9.376802 24 6 0 1.658573 6.838350 9.749277 25 6 0 1.271825 7.320941 11.080665 26 6 0 1.069449 6.441032 12.146925 27 6 0 0.701869 6.917132 13.391372 28 6 0 0.532261 8.290730 13.584713 29 6 0 0.734549 9.179566 12.524834 30 6 0 1.101571 8.693336 11.284906 31 6 0 0.152075 8.786244 14.868942 32 1 0 4.999132 8.114547 0.469856 33 1 0 4.645923 5.110870 3.316839 34 1 0 1.267076 6.266258 3.226282 35 1 0 -0.180072 9.936475 1.642537 36 1 0 2.637969 8.887358 6.627331 37 1 0 1.614043 4.623523 9.985535 38 1 0 1.201994 5.376807 12.016292 39 1 0 0.547112 6.233946 14.213280 40 1 0 0.602687 10.240429 12.678905 41 1 0 1.259791 9.370010 10.458544 42 1 0 4.745254 8.537384 5.020329 43 1 0 5.057005 6.840046 5.455609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061382 0.000000 3 F 5.645029 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780626 4.443752 4.555198 0.964812 0.000000 6 N 6.844382 5.183649 5.417742 4.155314 4.673462 7 N 6.499660 5.211783 3.444941 4.008932 4.628675 8 N 5.327641 5.309042 3.604984 2.867283 3.621144 9 N 2.596559 7.624408 4.730260 4.191070 4.235417 10 N 9.324324 14.572528 11.555871 11.686223 11.591436 11 C 7.251179 5.110053 4.642769 4.574249 5.106139 12 C 5.598216 5.280070 4.839559 3.007006 3.667634 13 C 4.273579 5.769324 2.962029 2.344149 3.189729 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515064 3.609878 2.357350 2.456711 2.515620 16 C 5.021631 2.342412 3.625211 2.776889 2.478478 17 C 6.308384 1.345883 4.084861 4.159593 3.808995 18 C 7.042501 2.369018 3.624460 5.046846 4.811231 19 C 6.698349 3.614244 2.370423 4.869084 4.825962 20 C 5.531785 4.065520 1.370758 3.753574 3.869402 21 C 2.805791 5.808301 2.856881 2.389977 2.684932 22 C 1.767684 6.648094 4.167696 2.855954 2.967694 23 C 1.683940 8.378176 6.582270 4.419305 4.346305 24 C 2.555932 8.518784 6.050612 4.884166 4.850336 25 C 3.983918 9.739931 7.053200 6.339976 6.281832 26 C 4.668497 10.808026 8.402865 7.281489 7.189841 27 C 6.043542 11.980134 9.415932 8.618155 8.518568 28 C 6.746619 12.188985 9.271737 9.107837 9.025412 29 C 6.300377 11.259188 8.072058 8.381723 8.327959 30 C 4.995660 10.007287 6.871804 7.002017 6.964615 31 C 8.168894 13.495474 10.515169 10.530642 10.440653 32 H 8.279959 5.354382 5.189016 5.585651 6.052753 33 H 5.063361 5.665234 5.461222 2.689057 3.346023 34 H 4.731062 2.552091 4.517681 2.432074 1.978186 35 H 8.028248 2.585220 4.534033 6.084227 5.785496 36 H 3.750322 6.099827 2.194331 3.367951 3.644615 37 H 2.414783 9.142724 7.646036 5.189884 5.071801 38 H 4.376775 10.838742 8.782624 7.122116 7.017002 39 H 6.727281 12.830949 10.437948 9.398328 9.282556 40 H 7.132943 11.617336 8.206407 9.012352 8.971437 41 H 4.948442 9.342676 5.934947 6.573759 6.568993 42 H 4.906924 6.217461 2.327463 3.293061 4.057093 43 H 3.944124 6.634431 3.887768 2.489783 3.438074 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970964 6.878181 6.031092 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441562 12 C 1.316937 2.205162 1.344653 6.799753 14.336605 13 C 3.584748 2.424092 1.438577 4.690166 12.118503 14 C 4.257225 3.344782 2.455037 3.765490 11.340353 15 C 4.250775 3.179457 2.853111 4.621746 12.013110 16 C 4.128957 3.707500 3.435529 5.555874 12.865218 17 C 4.739474 4.269671 4.386697 6.596371 13.653350 18 C 5.442744 4.455820 4.869029 6.835586 13.626796 19 C 5.496149 3.992869 4.448829 6.124679 12.862976 20 C 4.920893 3.306765 3.458129 5.023969 12.074683 21 C 5.697209 4.539466 3.750746 2.372510 9.903794 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483332 7.956754 6.840787 2.298984 7.750848 24 C 8.862134 7.982519 7.015902 1.337235 6.839944 25 C 10.280801 9.280530 8.375346 2.432201 5.372172 26 C 11.296726 10.455771 9.466779 3.707311 4.818527 27 C 12.609014 11.668506 10.729067 4.845612 3.498969 28 C 12.992475 11.834470 11.018372 5.045460 2.586909 29 C 12.126359 10.815545 10.102171 4.204045 3.501724 30 C 10.758559 9.499756 8.754000 2.822809 4.819816 31 C 14.394059 13.180928 12.398159 6.441801 1.158861 32 H 2.145929 2.092728 3.115864 8.861348 16.314734 33 H 2.145550 3.227011 2.126848 6.626831 14.082093 34 H 3.977155 4.111129 3.583500 5.762962 13.094673 35 H 6.245293 5.346588 5.871730 7.753993 14.288339 36 H 6.177096 4.664124 4.143042 2.547604 9.700064 37 H 9.221226 8.864560 7.693166 3.331043 7.686486 38 H 11.161194 10.527269 9.446353 4.062424 5.616076 39 H 13.418392 12.578622 11.588887 5.805575 3.479034 40 H 12.606889 11.148164 10.545018 4.840411 3.483190 41 H 10.143018 8.741488 8.103984 2.459257 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960935 43 H 4.001980 3.235300 2.078205 4.646490 11.916995 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244041 3.200696 1.544597 0.000000 15 C 3.969642 3.590331 2.541412 1.559871 0.000000 16 C 4.068247 3.706988 3.553290 2.558529 1.394249 17 C 4.464840 4.654801 4.681795 3.822807 2.388312 18 C 4.829428 5.421918 5.065572 4.349001 2.789473 19 C 4.705825 5.310036 4.400141 3.843200 2.413313 20 C 4.257869 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522046 3.585306 2.558310 3.597331 23 C 8.810223 7.226368 5.645933 4.717364 5.816128 24 C 8.980094 7.635348 5.698164 4.777195 5.733538 25 C 10.333736 9.060107 7.016692 6.142638 7.003925 26 C 11.459224 10.042813 8.131838 7.273148 8.208395 27 C 12.714974 11.361638 9.365677 8.529207 9.400274 28 C 12.954631 11.784579 9.624467 8.810891 9.551339 29 C 11.976526 10.966123 8.708482 7.909775 8.544228 30 C 10.638514 9.595867 7.369729 6.539951 7.217706 31 C 14.323018 13.191636 10.995853 10.203600 10.903067 32 H 1.077182 3.124939 4.439164 5.192285 4.710315 33 H 3.142129 1.075976 2.843078 3.315959 3.998919 34 H 4.270102 3.491402 3.787465 2.786791 2.173575 35 H 5.594875 6.364032 6.135844 5.428995 3.869163 36 H 5.832936 5.199586 2.906645 2.184959 2.662870 37 H 9.652969 7.958311 6.555195 5.661019 6.775032 38 H 11.450478 9.888698 8.170359 7.317113 8.344245 39 H 13.592609 12.154187 10.243016 9.413915 10.328707 40 H 12.348784 11.493781 9.159908 8.402485 8.915598 41 H 9.914950 9.036231 6.734877 5.929264 6.484215 42 H 3.737849 3.331765 1.083346 2.174205 2.846757 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541752 4.672921 4.970163 4.255711 2.982605 22 C 4.477661 5.648437 6.065572 5.463703 4.270988 23 C 6.409072 7.601737 8.196474 7.757490 6.631769 24 C 6.519631 7.605301 7.969102 7.362842 6.276773 25 C 7.820450 8.817044 9.060660 8.394193 7.386411 26 C 8.935034 9.967896 10.305255 9.708656 8.692785 27 C 10.156722 11.126694 11.373106 10.733014 9.773915 28 C 10.394776 11.263646 11.339583 10.606153 9.728415 29 C 9.460366 10.265127 10.226465 9.421725 8.585556 30 C 8.139171 9.001230 9.030692 8.243688 7.338582 31 C 11.752285 12.573123 12.587756 11.835170 11.010183 32 H 4.711197 4.820894 5.014514 4.970343 4.786036 33 H 4.038452 5.139222 6.064688 6.009276 5.066501 34 H 1.079177 2.124750 3.390978 3.866559 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262566 8.460772 9.133950 8.766018 7.656207 38 H 8.974826 10.075907 10.551289 10.042998 8.984584 39 H 11.033713 12.027665 12.334402 11.736927 10.766981 40 H 9.877102 10.584367 10.405789 9.537254 8.792069 41 H 7.477787 8.271742 8.187951 7.327386 6.460645 42 H 4.063708 5.011429 5.099783 4.184247 2.939016 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784860 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547542 1.468014 0.000000 26 C 6.010455 4.719318 3.011774 2.500729 1.397178 27 C 7.205015 5.973158 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203005 4.253064 2.785264 29 C 6.454880 5.534888 4.956616 3.746843 2.414286 30 C 5.092369 4.154120 3.784282 2.471717 1.397916 31 C 8.775005 7.728047 6.605788 5.681092 4.213312 32 H 6.493450 7.732353 9.825940 9.944630 11.274392 33 H 4.644018 5.315293 6.714484 7.299638 8.749055 34 H 3.870530 4.583445 6.219697 6.559727 7.924880 35 H 6.000108 7.053458 9.130957 8.871202 9.900873 36 H 1.080614 2.084953 4.448920 3.860596 4.914489 37 H 4.827793 3.478534 1.077196 2.227837 2.931294 38 H 6.191047 4.831541 2.704731 2.735677 2.158687 39 H 8.137431 6.859309 5.045370 4.639825 3.394118 40 H 6.934155 6.174696 5.898706 4.612131 3.394926 41 H 4.461774 3.764200 4.055197 2.659209 2.141463 42 H 2.690030 3.883689 6.084163 5.897225 7.090284 43 H 2.824691 3.557193 5.283766 5.475850 6.797067 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433704 13.669889 13.855809 12.831346 11.510486 33 H 9.619300 10.968791 11.509255 10.800015 9.427969 34 H 8.924544 10.201576 10.579959 9.758792 8.417810 35 H 11.140987 12.162622 12.076070 10.946865 9.806288 36 H 6.237843 7.306335 7.293499 6.203946 4.908276 37 H 2.876026 4.206237 5.250975 5.289525 4.302833 38 H 1.080374 2.124517 3.376305 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400391 3.864117 40 H 3.864749 3.400257 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386308 2.140492 1.079720 42 H 8.288221 9.436554 9.547712 8.533215 7.248840 43 H 7.799585 9.052596 9.415950 8.609932 7.284288 31 32 33 34 35 31 C 0.000000 32 H 15.207854 0.000000 33 H 12.928811 4.153570 0.000000 34 H 11.964326 4.994227 3.572077 0.000000 35 H 13.280481 5.614157 7.027089 4.251232 0.000000 36 H 8.608952 6.639791 5.408614 4.507400 5.821527 37 H 6.581281 10.686170 7.341752 6.964659 10.052459 38 H 4.567735 12.459280 9.360121 8.835136 11.415580 39 H 2.664615 14.568419 11.695896 11.010609 13.124828 40 H 2.667203 13.149485 11.415271 10.275579 11.068266 41 H 4.584696 10.739308 8.978314 7.870130 8.950758 42 H 10.869886 4.577122 3.827890 4.524858 6.133985 43 H 10.791519 5.146400 2.780895 4.434263 7.180136 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589909 2.204811 0.000000 39 H 8.304149 4.648185 2.447512 0.000000 40 H 6.526463 6.310840 4.945002 4.290606 0.000000 41 H 4.100063 4.783134 4.286676 4.943769 2.473746 42 H 2.673123 7.055215 8.455024 10.365354 8.872148 43 H 3.378780 6.106324 7.748854 9.869311 9.142186 41 42 43 41 H 0.000000 42 H 6.512749 0.000000 43 H 6.771182 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356219 0.0584773 0.0557155 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708027373 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7355905457 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= -0.000012 0.000007 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3190. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3435 1155. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3188. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2879 226. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 A.U. after 4 cycles NFock= 4 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 -0.000000517 -0.000000133 -0.000000358 2 9 -0.000001739 0.000001576 0.000000684 3 9 0.000000236 -0.000000041 0.000000060 4 8 -0.000001161 0.000000022 -0.000000424 5 1 -0.000001221 0.000000369 -0.000000156 6 7 -0.000002110 -0.000000213 -0.000001007 7 7 -0.000001094 -0.000000348 -0.000000706 8 7 -0.000001174 -0.000000415 -0.000000827 9 7 0.000000620 -0.000000140 0.000000032 10 7 0.000003288 -0.000000411 0.000000936 11 6 -0.000001673 -0.000000194 -0.000000826 12 6 -0.000001785 -0.000000330 -0.000000973 13 6 -0.000000659 -0.000000530 -0.000000713 14 6 -0.000000631 -0.000000012 -0.000000277 15 6 -0.000000687 0.000000421 0.000000076 16 6 -0.000001175 0.000000825 0.000000252 17 6 -0.000001223 0.000001196 0.000000559 18 6 -0.000000732 0.000001217 0.000000763 19 6 -0.000000234 0.000000757 0.000000606 20 6 -0.000000217 0.000000406 0.000000274 21 6 -0.000000048 -0.000000099 -0.000000119 22 6 0.000000042 -0.000000121 -0.000000100 23 6 0.000000015 -0.000000232 -0.000000174 24 6 0.000000596 -0.000000210 0.000000081 25 6 0.000001165 -0.000000244 0.000000240 26 6 0.000001167 -0.000000339 0.000000218 27 6 0.000001705 -0.000000303 0.000000366 28 6 0.000002265 -0.000000328 0.000000616 29 6 0.000002264 -0.000000308 0.000000714 30 6 0.000001713 -0.000000194 0.000000498 31 6 0.000002870 -0.000000427 0.000000658 32 1 -0.000001770 -0.000000115 -0.000000791 33 1 -0.000001956 -0.000000379 -0.000001095 34 1 -0.000001580 0.000000818 0.000000090 35 1 -0.000000777 0.000001545 0.000001033 36 1 0.000000368 -0.000000142 0.000000036 37 1 -0.000000113 -0.000000254 -0.000000219 38 1 0.000000757 -0.000000377 -0.000000020 39 1 0.000001726 -0.000000430 0.000000285 40 1 0.000002703 -0.000000253 0.000000832 41 1 0.000001723 -0.000000165 0.000000514 42 1 -0.000000240 -0.000000654 -0.000000655 43 1 -0.000000706 -0.000000813 -0.000000984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003288 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000024 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 Trust test= 0.00D+00 RLast= 2.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-1.45207157D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005010 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 -0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 -0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 -0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91887 0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 -0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 -0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 -0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 -0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 -0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 -0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 -0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 -0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 -0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 -0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 -0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 -0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 -0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00001 0.00001 3.13432 D5 -2.85223 -0.00000 0.00000 -0.00000 -0.00000 -2.85223 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09302 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96714 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90182 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 0.00000 0.00000 0.00000 0.00000 3.13529 D77 -3.12906 -0.00000 0.00000 -0.00001 -0.00001 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00001 -0.00001 0.00169 D79 -3.07764 -0.00000 0.00000 -0.00008 -0.00008 -3.07772 D80 0.06463 -0.00000 0.00000 -0.00008 -0.00008 0.06456 D81 0.07537 -0.00000 0.00000 -0.00008 -0.00008 0.07529 D82 -3.06554 -0.00000 0.00000 -0.00008 -0.00008 -3.06562 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00001 -0.00001 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00001 -0.00001 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 0.00000 0.00000 0.00001 0.00001 3.13533 D94 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000304 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.589080D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233987 5.336064 7.763117 2 9 0 -0.209406 7.358259 1.454110 3 9 0 3.029542 10.099842 4.840810 4 8 0 2.783141 5.893664 5.091165 5 1 0 1.838055 5.707566 5.036015 6 7 0 4.851970 6.240121 1.504166 7 7 0 4.808758 8.241244 2.550048 8 7 0 4.710841 7.232913 3.444441 9 7 0 1.916311 7.709220 8.767770 10 7 0 -0.156719 9.187812 15.911222 11 6 0 4.895021 7.593338 1.406762 12 6 0 4.725927 6.052032 2.801493 13 6 0 4.463372 7.507989 4.834620 14 6 0 2.973947 7.286570 5.178664 15 6 0 2.074387 8.054475 4.161653 16 6 0 1.282075 7.344775 3.260267 17 6 0 0.549348 8.050794 2.323645 18 6 0 0.525388 9.443953 2.303935 19 6 0 1.347026 10.131579 3.171368 20 6 0 2.119874 9.440127 4.055791 21 6 0 2.621986 7.813805 6.505054 22 6 0 2.249862 7.098283 7.625131 23 6 0 1.780218 5.496556 9.376805 24 6 0 1.658581 6.838348 9.749278 25 6 0 1.271828 7.320941 11.080665 26 6 0 1.069363 6.441026 12.146903 27 6 0 0.701779 6.917128 13.391348 28 6 0 0.532257 8.290733 13.584709 29 6 0 0.734634 9.179575 12.524853 30 6 0 1.101658 8.693344 11.284926 31 6 0 0.152067 8.786249 14.868937 32 1 0 4.999113 8.114567 0.469849 33 1 0 4.645952 5.110888 3.316837 34 1 0 1.267086 6.266238 3.226292 35 1 0 -0.180109 9.936436 1.642548 36 1 0 2.637965 8.887360 6.627330 37 1 0 1.614076 4.623521 9.985540 38 1 0 1.201835 5.376794 12.016254 39 1 0 0.546952 6.233937 14.213238 40 1 0 0.602839 10.240444 12.678939 41 1 0 1.259946 9.370022 10.458580 42 1 0 4.745249 8.537405 5.020323 43 1 0 5.057019 6.840070 5.455603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061374 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780622 4.443751 4.555198 0.964812 0.000000 6 N 6.844386 5.183653 5.417738 4.155315 4.673463 7 N 6.499662 5.211786 3.444936 4.008931 4.628675 8 N 5.327645 5.309044 3.604981 2.867283 3.621144 9 N 2.596559 7.624400 4.730261 4.191070 4.235415 10 N 9.324326 14.572512 11.555867 11.686223 11.591434 11 C 7.251181 5.110056 4.642764 4.574249 5.106139 12 C 5.598221 5.280073 4.839556 3.007007 3.667635 13 C 4.273583 5.769325 2.962027 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408634 1.950346 15 C 4.515061 3.609878 2.357350 2.456711 2.515620 16 C 5.021625 2.342412 3.625211 2.776889 2.478477 17 C 6.308377 1.345883 4.084860 4.159592 3.808994 18 C 7.042494 2.369018 3.624460 5.046845 4.811230 19 C 6.698345 3.614244 2.370423 4.869083 4.825962 20 C 5.531783 4.065520 1.370758 3.753574 3.869401 21 C 2.805791 5.808298 2.856881 2.389977 2.684932 22 C 1.767684 6.648088 4.167697 2.855954 2.967692 23 C 1.683940 8.378164 6.582271 4.419306 4.346300 24 C 2.555932 8.518772 6.050614 4.884166 4.850332 25 C 3.983919 9.739918 7.053200 6.339976 6.281829 26 C 4.668498 10.807978 8.402870 7.281489 7.189825 27 C 6.043544 11.980088 9.415936 8.618155 8.518554 28 C 6.746621 12.188970 9.271735 9.107838 9.025410 29 C 6.300378 11.259207 8.072051 8.381725 8.327969 30 C 4.995662 10.007311 6.871797 7.002019 6.964627 31 C 8.168895 13.495458 10.515166 10.530642 10.440651 32 H 8.279961 5.354385 5.189010 5.585651 6.052752 33 H 5.063367 5.665238 5.461221 2.689060 3.346025 34 H 4.731057 2.552091 4.517681 2.432074 1.978185 35 H 8.028241 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099825 2.194333 3.367951 3.644616 37 H 2.414782 9.142711 7.646037 5.189883 5.071796 38 H 4.376776 10.838666 8.782635 7.122116 7.016974 39 H 6.727283 12.830882 10.437954 9.398327 9.282534 40 H 7.132944 11.617379 8.206395 9.012354 8.971456 41 H 4.948444 9.342733 5.934934 6.573761 6.569018 42 H 4.906927 6.217464 2.327462 3.293060 4.057093 43 H 3.944130 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970966 6.878181 6.031094 0.000000 10 N 15.535093 14.285409 13.525361 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799755 14.336608 13 C 3.584748 2.424092 1.438577 4.690169 12.118505 14 C 4.257225 3.344780 2.455037 3.765490 11.340352 15 C 4.250775 3.179455 2.853111 4.621743 12.013103 16 C 4.128959 3.707501 3.435530 5.555868 12.865208 17 C 4.739476 4.269672 4.386699 6.596364 13.653336 18 C 5.442745 4.455820 4.869030 6.835578 13.626779 19 C 5.496148 3.992868 4.448829 6.124673 12.862963 20 C 4.920892 3.306762 3.458128 5.023965 12.074675 21 C 5.697209 4.539465 3.750746 2.372510 9.903792 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483336 7.956757 6.840791 2.298984 7.750851 24 C 8.862138 7.982521 7.015906 1.337236 6.839945 25 C 10.280804 9.280531 8.375349 2.432201 5.372172 26 C 11.296740 10.455787 9.466799 3.707314 4.818527 27 C 12.609026 11.668520 10.729085 4.845614 3.498969 28 C 12.992477 11.834469 11.018375 5.045460 2.586909 29 C 12.126351 10.815530 10.102158 4.204042 3.501724 30 C 10.758550 9.499741 8.753985 2.822805 4.819816 31 C 14.394060 13.180927 12.398160 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314731 33 H 2.145550 3.227011 2.126848 6.626835 14.082098 34 H 3.977158 4.111131 3.583503 5.762957 13.094665 35 H 6.245295 5.346590 5.871732 7.753984 14.288318 36 H 6.177095 4.664122 4.143041 2.547604 9.700061 37 H 9.221229 8.864562 7.693169 3.331043 7.686493 38 H 11.161219 10.527299 9.446390 4.062430 5.616075 39 H 13.418411 12.578644 11.588914 5.805577 3.479034 40 H 12.606873 11.148138 10.544993 4.840407 3.483190 41 H 10.143000 8.741458 8.103953 2.459251 5.636616 42 H 4.201460 2.488775 2.046042 4.767823 11.960936 43 H 4.001979 3.235301 2.078205 4.646495 11.917001 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706990 3.553291 2.558529 1.394249 17 C 4.464842 4.654804 4.681796 3.822807 2.388312 18 C 4.829429 5.421920 5.065573 4.349001 2.789473 19 C 4.705823 5.310037 4.400141 3.843200 2.413313 20 C 4.257866 4.454656 3.135557 2.574508 1.390433 21 C 5.586400 4.609422 2.504910 1.470089 2.418535 22 C 6.775696 5.522048 3.585309 2.558310 3.597329 23 C 8.810226 7.226374 5.645939 4.717364 5.816124 24 C 8.980096 7.635353 5.698169 4.777196 5.733534 25 C 10.333737 9.060111 7.016696 6.142638 7.003920 26 C 11.459237 10.042831 8.131863 7.273152 8.208380 27 C 12.714985 11.361654 9.365698 8.529210 9.400260 28 C 12.954631 11.784583 9.624470 8.810890 9.551333 29 C 11.976515 10.966114 8.708466 7.909771 8.544232 30 C 10.638502 9.595857 7.369711 6.539947 7.217712 31 C 14.323016 13.191639 10.995855 10.203599 10.903061 32 H 1.077182 3.124939 4.439164 5.192284 4.710313 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270105 3.491406 3.787467 2.786791 2.173575 35 H 5.594877 6.364035 6.135845 5.428994 3.869163 36 H 5.832934 5.199586 2.906645 2.184959 2.662870 37 H 9.652971 7.958315 6.555198 5.661019 6.775027 38 H 11.450502 9.888730 8.170403 7.317121 8.344224 39 H 13.592627 12.154211 10.243049 9.413919 10.328688 40 H 12.348763 11.493763 9.159878 8.402479 8.915608 41 H 9.914927 9.036208 6.734838 5.929257 6.484232 42 H 3.737849 3.331765 1.083346 2.174205 2.846759 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541750 4.672919 4.970161 4.255709 2.982604 22 C 4.477657 5.648432 6.065567 5.463699 4.270986 23 C 6.409064 7.601726 8.196464 7.757483 6.631765 24 C 6.519623 7.605291 7.969092 7.362834 6.276770 25 C 7.820441 8.817033 9.060647 8.394183 7.386406 26 C 8.935005 9.967857 10.305217 9.708630 8.692771 27 C 10.156694 11.126657 11.373068 10.732988 9.773902 28 C 10.394767 11.263633 11.339569 10.606141 9.728408 29 C 9.460377 10.265141 10.226477 9.421730 8.585557 30 C 8.139185 9.001249 9.030708 8.243697 7.338586 31 C 11.752276 12.573110 12.587740 11.835157 11.010175 32 H 4.711198 4.820895 5.014514 4.970340 4.786032 33 H 4.038455 5.139225 6.064690 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844018 3.893363 2.680818 37 H 7.262558 8.460761 9.133940 8.766011 7.656203 38 H 8.974781 10.075847 10.551232 10.042961 8.984567 39 H 11.033674 12.027611 12.334349 11.736892 10.766963 40 H 9.877127 10.584401 10.405820 9.537272 8.792075 41 H 7.477823 8.271789 8.187996 7.327415 6.460658 42 H 4.063710 5.011431 5.099785 4.184249 2.939017 43 H 4.395956 5.620863 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220176 1.397833 0.000000 25 C 4.796047 3.598172 2.547544 1.468014 0.000000 26 C 6.010460 4.719321 3.011774 2.500730 1.397178 27 C 7.205018 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253065 2.785265 29 C 6.454875 5.534886 4.956619 3.746843 2.414286 30 C 5.092363 4.154117 3.784286 2.471717 1.397916 31 C 8.775004 7.728046 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825941 9.944631 11.274392 33 H 4.644020 5.315297 6.714491 7.299644 8.749061 34 H 3.870529 4.583441 6.219688 6.559719 7.924872 35 H 6.000105 7.053451 9.130945 8.871189 9.900858 36 H 1.080614 2.084953 4.448921 3.860596 4.914488 37 H 4.827792 3.478534 1.077196 2.227838 2.931298 38 H 6.191056 4.831547 2.704729 2.735679 2.158688 39 H 8.137436 6.859312 5.045370 4.639825 3.394118 40 H 6.934147 6.174693 5.898710 4.612131 3.394926 41 H 4.461764 3.764196 4.055201 2.659209 2.141463 42 H 2.690031 3.883690 6.084168 5.897230 7.090288 43 H 2.824693 3.557197 5.283775 5.475859 6.797075 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422923 1.397959 0.000000 30 C 2.411842 2.784216 2.403189 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447206 3.708840 32 H 12.433715 13.669897 13.855807 12.831334 11.510474 33 H 9.619321 10.968810 11.509262 10.800008 9.427961 34 H 8.924514 10.201549 10.579951 9.758805 8.417825 35 H 11.140940 12.162576 12.076052 10.946879 9.806307 36 H 6.237848 7.306338 7.293497 6.203937 4.908267 37 H 2.876027 4.206240 5.250981 5.289533 4.302840 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288249 9.436578 9.547714 8.533193 7.248815 43 H 7.799624 9.052630 9.415957 8.609912 7.284264 31 32 33 34 35 31 C 0.000000 32 H 15.207851 0.000000 33 H 12.928817 4.153570 0.000000 34 H 11.964318 4.994229 3.572081 0.000000 35 H 13.280461 5.614158 7.027092 4.251232 0.000000 36 H 8.608949 6.639789 5.408615 4.507399 5.821525 37 H 6.581288 10.686171 7.341757 6.964650 10.052447 38 H 4.567734 12.459301 9.360155 8.835089 11.415511 39 H 2.664615 14.568433 11.695923 11.010569 13.124762 40 H 2.667203 13.149465 11.415255 10.275605 11.068304 41 H 4.584696 10.739287 8.978294 7.870166 8.950811 42 H 10.869887 4.577122 3.827890 4.524860 6.133987 43 H 10.791525 5.146400 2.780893 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589920 2.204804 0.000000 39 H 8.304156 4.648186 2.447510 0.000000 40 H 6.526450 6.310850 4.945001 4.290606 0.000000 41 H 4.100046 4.783142 4.286676 4.943769 2.473745 42 H 2.673122 7.055218 8.455075 10.365392 8.872108 43 H 3.378780 6.106331 7.748920 9.869361 9.142146 41 42 43 41 H 0.000000 42 H 6.512697 0.000000 43 H 6.771130 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356215 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709834084 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357712165 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= 0.000073 -0.000042 0.000023 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3191 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3375. Iteration 1 A^-1*A deviation from orthogonality is 3.82D-15 for 1692 219. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000558 -0.000000160 -0.000000355 2 9 -0.000001729 0.000001604 0.000000708 3 9 0.000000247 -0.000000006 0.000000082 4 8 -0.000001125 0.000000036 -0.000000406 5 1 -0.000001237 0.000000380 -0.000000168 6 7 -0.000002129 -0.000000225 -0.000000970 7 7 -0.000001115 -0.000000330 -0.000000736 8 7 -0.000001151 -0.000000433 -0.000000774 9 7 0.000000592 -0.000000175 0.000000122 10 7 0.000003293 -0.000000413 0.000000931 11 6 -0.000001643 -0.000000187 -0.000000820 12 6 -0.000001794 -0.000000344 -0.000001042 13 6 -0.000000658 -0.000000507 -0.000000723 14 6 -0.000000630 -0.000000123 -0.000000204 15 6 -0.000000699 0.000000539 0.000000035 16 6 -0.000001218 0.000000783 0.000000225 17 6 -0.000001246 0.000001185 0.000000518 18 6 -0.000000726 0.000001224 0.000000764 19 6 -0.000000212 0.000000711 0.000000622 20 6 -0.000000225 0.000000419 0.000000250 21 6 -0.000000020 -0.000000168 -0.000000127 22 6 0.000000088 -0.000000082 -0.000000115 23 6 0.000000016 -0.000000198 -0.000000133 24 6 0.000000559 -0.000000203 0.000000034 25 6 0.000001188 -0.000000265 0.000000247 26 6 0.000001187 -0.000000331 0.000000158 27 6 0.000001758 -0.000000369 0.000000349 28 6 0.000002269 -0.000000336 0.000000596 29 6 0.000002243 -0.000000269 0.000000633 30 6 0.000001717 -0.000000231 0.000000469 31 6 0.000002826 -0.000000382 0.000000781 32 1 -0.000001766 -0.000000117 -0.000000788 33 1 -0.000001967 -0.000000385 -0.000001082 34 1 -0.000001584 0.000000821 0.000000088 35 1 -0.000000776 0.000001546 0.000001020 36 1 0.000000384 -0.000000112 0.000000031 37 1 -0.000000112 -0.000000225 -0.000000232 38 1 0.000000795 -0.000000364 -0.000000016 39 1 0.000001748 -0.000000433 0.000000315 40 1 0.000002670 -0.000000238 0.000000835 41 1 0.000001684 -0.000000171 0.000000506 42 1 -0.000000240 -0.000000644 -0.000000649 43 1 -0.000000703 -0.000000822 -0.000000981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003293 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000024 Search for a local minimum. Step number 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= -9.55D-12 DEPred=-1.59D-11 R= 6.01D-01 Trust test= 6.01D-01 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-1.47388484D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.49589 0.50411 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002514 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 -0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 -0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 0.00000 0.00000 -0.00000 0.00000 2.59036 R5 1.82323 0.00000 0.00000 -0.00000 0.00000 1.82323 R6 2.66193 -0.00000 -0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 -0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 -0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 -0.00000 -0.00000 0.00000 -0.00000 2.52701 R15 2.18993 0.00000 -0.00000 0.00000 -0.00000 2.18993 R16 2.03558 -0.00000 -0.00000 0.00000 0.00000 2.03558 R17 2.03330 0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 -0.00000 0.00000 0.00000 0.00000 2.91887 R19 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 0.00000 0.00000 -0.00000 0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 -0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 -0.00000 0.00000 -0.00000 2.63475 R24 2.62754 -0.00000 -0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 -0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 -0.00000 -0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 -0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 -0.00000 -0.00000 0.00000 -0.00000 2.64152 R34 2.03561 0.00000 -0.00000 0.00000 0.00000 2.03561 R35 2.77414 -0.00000 -0.00000 0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 -0.00000 0.00000 -0.00000 2.64028 R37 2.64168 -0.00000 -0.00000 0.00000 -0.00000 2.64168 R38 2.61195 0.00000 0.00000 -0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 0.00000 0.00000 -0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 -0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 -0.00000 0.00000 2.64176 R43 2.69862 0.00000 0.00000 -0.00000 0.00000 2.69862 R44 2.61066 0.00000 0.00000 -0.00000 0.00000 2.61066 R45 2.04104 0.00000 0.00000 -0.00000 0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 -0.00000 0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 -0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 -0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 -0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 -0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 -0.00000 0.00000 -0.00000 0.00000 2.25482 A8 1.95790 -0.00000 -0.00000 0.00000 -0.00000 1.95790 A9 2.01096 0.00000 -0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 -0.00000 -0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 -0.00000 0.00000 -0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 0.00000 -0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 -0.00000 0.00000 -0.00000 0.00000 1.88699 A20 1.92141 -0.00000 0.00000 -0.00000 0.00000 1.92141 A21 1.83230 -0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 0.00000 0.00000 -0.00000 0.00000 1.94784 A23 1.95870 -0.00000 -0.00000 0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 -0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 -0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 -0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 0.00000 -0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 0.00000 -0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 -0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 -0.00000 0.00000 -0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 0.00000 -0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 -0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 -0.00000 0.00000 -0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 -0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 0.00000 0.00000 -0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 -0.00000 0.00000 1.96742 A47 2.19269 -0.00000 -0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 -0.00000 0.00000 0.00000 2.12181 A49 1.95011 -0.00000 -0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 -0.00000 0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 -0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 -0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 -0.00000 0.00000 2.08190 A58 2.10446 -0.00000 -0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 -0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 -0.00000 0.00000 -0.00000 2.08910 A62 2.10069 0.00000 0.00000 -0.00000 0.00000 2.10069 A63 2.09339 -0.00000 -0.00000 0.00000 -0.00000 2.09339 A64 2.09728 -0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 -0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 -0.00000 0.00000 -0.00000 2.09406 A67 2.08878 0.00000 -0.00000 0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 -0.00000 0.00000 0.00000 2.09288 A69 2.10152 0.00000 0.00000 -0.00000 0.00000 2.10152 A70 2.10484 -0.00000 -0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 -0.00000 0.00000 -0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 -0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 -0.00000 0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 -0.00000 0.00000 -0.00000 3.13432 D5 -2.85223 0.00000 0.00000 0.00000 0.00000 -2.85223 D6 -0.77522 -0.00000 -0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 -0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 -0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 -0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 -0.00000 0.00000 0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 0.00000 -0.00000 0.00000 0.00000 -3.12719 D18 3.02518 0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 0.00000 0.00000 -0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 -0.00000 0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 -0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 -0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 -0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 -0.00000 0.00000 -3.13944 D30 1.21204 -0.00000 -0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 -0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 -0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 -0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 -0.00000 0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 -0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 -0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 -0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 -0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 -0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 -0.00000 0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 -0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 0.00000 -0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 -0.00000 -0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 -0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 -0.00000 0.00000 0.09301 D46 -3.03093 0.00000 0.00000 -0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 -0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 -0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 -0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 -0.00000 0.00000 -0.90183 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 -0.00000 -0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 -0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 -0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 -0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 -0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 -0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 -0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 -0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 0.00000 0.00000 -0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 -0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 -0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 -0.00000 0.00000 -3.06679 D74 0.01664 0.00000 -0.00000 0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 -0.00000 0.00000 0.00453 D76 3.13529 -0.00000 -0.00000 0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 -0.00000 0.00000 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07772 0.00000 0.00004 0.00000 0.00004 -3.07768 D80 0.06456 0.00000 0.00004 0.00000 0.00004 0.06460 D81 0.07529 0.00000 0.00004 -0.00000 0.00004 0.07533 D82 -3.06562 0.00000 0.00004 -0.00000 0.00004 -3.06558 D83 -3.13838 -0.00000 -0.00000 0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 -0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 -0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 -0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 -0.00000 0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 -0.00000 0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 -0.00000 0.00000 -3.14076 D93 3.13533 -0.00000 -0.00000 0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 -0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 -0.00000 0.00000 3.14121 D97 3.13888 -0.00000 -0.00000 0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 -0.00000 0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 -0.00000 0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 -0.00000 0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 -0.00000 0.00000 3.14067 D105 -3.14030 0.00000 0.00000 -0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 -0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.218009D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233973 5.336064 7.763114 2 9 0 -0.209400 7.358278 1.454102 3 9 0 3.029553 10.099841 4.840814 4 8 0 2.783130 5.893664 5.091163 5 1 0 1.838043 5.707572 5.036011 6 7 0 4.851966 6.240111 1.504168 7 7 0 4.808764 8.241235 2.550051 8 7 0 4.710839 7.232904 3.444444 9 7 0 1.916309 7.709221 8.767770 10 7 0 -0.156713 9.187808 15.911226 11 6 0 4.895025 7.593328 1.406765 12 6 0 4.725919 6.052022 2.801495 13 6 0 4.463369 7.507980 4.834622 14 6 0 2.973943 7.286569 5.178664 15 6 0 2.074389 8.054480 4.161652 16 6 0 1.282075 7.344785 3.260262 17 6 0 0.549355 8.050808 2.323639 18 6 0 0.525403 9.443968 2.303931 19 6 0 1.347042 10.131589 3.171367 20 6 0 2.119883 9.440131 4.055791 21 6 0 2.621983 7.813804 6.505053 22 6 0 2.249856 7.098283 7.625130 23 6 0 1.780207 5.496557 9.376803 24 6 0 1.658576 6.838349 9.749277 25 6 0 1.271826 7.320941 11.080665 26 6 0 1.069407 6.441029 12.146914 27 6 0 0.701824 6.917130 13.391360 28 6 0 0.532260 8.290731 13.584711 29 6 0 0.734591 9.179570 12.524844 30 6 0 1.101614 8.693340 11.284916 31 6 0 0.152071 8.786246 14.868940 32 1 0 4.999122 8.114557 0.469853 33 1 0 4.645938 5.110879 3.316838 34 1 0 1.267081 6.266248 3.226287 35 1 0 -0.180090 9.936455 1.642541 36 1 0 2.637967 8.887359 6.627330 37 1 0 1.614059 4.623522 9.985537 38 1 0 1.201915 5.376800 12.016273 39 1 0 0.547033 6.233941 14.213259 40 1 0 0.602763 10.240436 12.678922 41 1 0 1.259869 9.370016 10.458562 42 1 0 4.745251 8.537394 5.020326 43 1 0 5.057012 6.840058 5.455606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061378 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780624 4.443752 4.555198 0.964812 0.000000 6 N 6.844384 5.183650 5.417740 4.155315 4.673462 7 N 6.499661 5.211784 3.444939 4.008931 4.628675 8 N 5.327643 5.309043 3.604983 2.867283 3.621144 9 N 2.596559 7.624405 4.730261 4.191070 4.235416 10 N 9.324325 14.572521 11.555869 11.686223 11.591435 11 C 7.251180 5.110054 4.642767 4.574248 5.106138 12 C 5.598219 5.280071 4.839557 3.007006 3.667634 13 C 4.273581 5.769324 2.962028 2.344149 3.189729 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515062 3.609878 2.357350 2.456711 2.515620 16 C 5.021628 2.342412 3.625211 2.776889 2.478478 17 C 6.308381 1.345883 4.084861 4.159593 3.808994 18 C 7.042497 2.369018 3.624460 5.046845 4.811231 19 C 6.698347 3.614244 2.370423 4.869083 4.825962 20 C 5.531784 4.065521 1.370758 3.753574 3.869401 21 C 2.805791 5.808300 2.856881 2.389977 2.684932 22 C 1.767684 6.648092 4.167697 2.855954 2.967693 23 C 1.683940 8.378171 6.582271 4.419306 4.346303 24 C 2.555932 8.518779 6.050613 4.884166 4.850334 25 C 3.983919 9.739925 7.053200 6.339976 6.281831 26 C 4.668497 10.808003 8.402867 7.281489 7.189833 27 C 6.043543 11.980112 9.415934 8.618155 8.518561 28 C 6.746620 12.188979 9.271736 9.107838 9.025411 29 C 6.300377 11.259198 8.072055 8.381724 8.327964 30 C 4.995661 10.007300 6.871801 7.002018 6.964621 31 C 8.168894 13.495467 10.515167 10.530642 10.440652 32 H 8.279960 5.354382 5.189013 5.585651 6.052752 33 H 5.063364 5.665236 5.461222 2.689059 3.346024 34 H 4.731059 2.552091 4.517681 2.432074 1.978186 35 H 8.028245 2.585220 4.534032 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142718 7.646037 5.189883 5.071799 38 H 4.376775 10.838705 8.782630 7.122116 7.016988 39 H 6.727282 12.830917 10.437951 9.398327 9.282545 40 H 7.132943 11.617359 8.206401 9.012353 8.971447 41 H 4.948443 9.342705 5.934941 6.573760 6.569006 42 H 4.906926 6.217462 2.327463 3.293060 4.057093 43 H 3.944127 6.634431 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285410 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799754 14.336606 13 C 3.584748 2.424092 1.438577 4.690168 12.118504 14 C 4.257224 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621745 12.013107 16 C 4.128957 3.707500 3.435529 5.555872 12.865213 17 C 4.739474 4.269671 4.386698 6.596368 13.653344 18 C 5.442744 4.455819 4.869030 6.835583 13.626789 19 C 5.496148 3.992868 4.448829 6.124677 12.862970 20 C 4.920892 3.306764 3.458128 5.023967 12.074680 21 C 5.697208 4.539466 3.750746 2.372510 9.903793 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483334 7.956755 6.840789 2.298984 7.750850 24 C 8.862136 7.982520 7.015904 1.337236 6.839944 25 C 10.280802 9.280530 8.375347 2.432201 5.372172 26 C 11.296733 10.455779 9.466789 3.707313 4.818527 27 C 12.609019 11.668513 10.729076 4.845613 3.498969 28 C 12.992476 11.834469 11.018373 5.045460 2.586909 29 C 12.126355 10.815537 10.102164 4.204044 3.501724 30 C 10.758555 9.499749 8.753993 2.822807 4.819816 31 C 14.394059 13.180927 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314732 33 H 2.145550 3.227011 2.126848 6.626833 14.082095 34 H 3.977156 4.111129 3.583501 5.762960 13.094670 35 H 6.245293 5.346588 5.871731 7.753990 14.288330 36 H 6.177095 4.664123 4.143041 2.547604 9.700063 37 H 9.221227 8.864561 7.693168 3.331043 7.686489 38 H 11.161206 10.527283 9.446371 4.062427 5.616076 39 H 13.418401 12.578633 11.588900 5.805576 3.479034 40 H 12.606881 11.148151 10.545005 4.840409 3.483190 41 H 10.143009 8.741473 8.103969 2.459254 5.636616 42 H 4.201460 2.488775 2.046042 4.767822 11.960935 43 H 4.001980 3.235300 2.078205 4.646492 11.916998 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068247 3.706989 3.553291 2.558529 1.394249 17 C 4.464840 4.654802 4.681795 3.822807 2.388312 18 C 4.829428 5.421919 5.065573 4.349001 2.789473 19 C 4.705823 5.310036 4.400141 3.843200 2.413313 20 C 4.257867 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522047 3.585307 2.558310 3.597330 23 C 8.810224 7.226371 5.645936 4.717364 5.816126 24 C 8.980095 7.635350 5.698167 4.777196 5.733536 25 C 10.333736 9.060109 7.016694 6.142638 7.003923 26 C 11.459230 10.042822 8.131850 7.273150 8.208388 27 C 12.714979 11.361646 9.365687 8.529208 9.400267 28 C 12.954631 11.784581 9.624468 8.810891 9.551336 29 C 11.976521 10.966119 8.708474 7.909773 8.544230 30 C 10.638508 9.595862 7.369720 6.539949 7.217709 31 C 14.323017 13.191637 10.995854 10.203600 10.903064 32 H 1.077182 3.124939 4.439164 5.192284 4.710313 33 H 3.142129 1.075976 2.843078 3.315959 3.998920 34 H 4.270103 3.491404 3.787466 2.786791 2.173575 35 H 5.594875 6.364033 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906645 2.184959 2.662871 37 H 9.652970 7.958313 6.555196 5.661019 6.775029 38 H 11.450490 9.888714 8.170381 7.317117 8.344235 39 H 13.592618 12.154199 10.243032 9.413917 10.328698 40 H 12.348774 11.493772 9.159893 8.402482 8.915603 41 H 9.914939 9.036219 6.734857 5.929261 6.484224 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672921 4.970162 4.255710 2.982605 22 C 4.477659 5.648435 6.065570 5.463701 4.270987 23 C 6.409068 7.601732 8.196470 7.757487 6.631767 24 C 6.519628 7.605297 7.969098 7.362838 6.276772 25 C 7.820446 8.817039 9.060655 8.394189 7.386409 26 C 8.935020 9.967878 10.305237 9.708644 8.692778 27 C 10.156709 11.126677 11.373088 10.733001 9.773909 28 C 10.394772 11.263641 11.339577 10.606148 9.728412 29 C 9.460372 10.265135 10.226472 9.421729 8.585557 30 C 8.139179 9.001240 9.030701 8.243693 7.338585 31 C 11.752281 12.573117 12.587749 11.835165 11.010179 32 H 4.711197 4.820894 5.014513 4.970341 4.786033 33 H 4.038454 5.139224 6.064688 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262562 8.460767 9.133945 8.766015 7.656205 38 H 8.974804 10.075878 10.551261 10.042980 8.984576 39 H 11.033694 12.027638 12.334377 11.736910 10.766972 40 H 9.877115 10.584385 10.405806 9.537264 8.792072 41 H 7.477805 8.271766 8.187974 7.327401 6.460652 42 H 4.063709 5.011430 5.099784 4.184248 2.939017 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010458 4.719319 3.011774 2.500729 1.397178 27 C 7.205016 5.973159 4.392904 3.766477 2.413976 28 C 7.397024 6.315748 5.203006 4.253064 2.785264 29 C 6.454877 5.534888 4.956618 3.746843 2.414286 30 C 5.092366 4.154119 3.784284 2.471717 1.397916 31 C 8.775005 7.728047 6.605789 5.681092 4.213312 32 H 6.493450 7.732352 9.825940 9.944630 11.274391 33 H 4.644019 5.315295 6.714487 7.299641 8.749058 34 H 3.870530 4.583443 6.219693 6.559724 7.924876 35 H 6.000107 7.053455 9.130952 8.871196 9.900867 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478534 1.077196 2.227838 2.931296 38 H 6.191052 4.831544 2.704730 2.735678 2.158688 39 H 8.137434 6.859311 5.045370 4.639825 3.394118 40 H 6.934151 6.174695 5.898708 4.612131 3.394926 41 H 4.461769 3.764198 4.055199 2.659209 2.141463 42 H 2.690030 3.883689 6.084166 5.897228 7.090286 43 H 2.824692 3.557195 5.283771 5.475854 6.797071 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422923 1.397959 0.000000 30 C 2.411842 2.784216 2.403189 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447206 3.708840 32 H 12.433709 13.669893 13.855808 12.831340 11.510480 33 H 9.619310 10.968800 11.509258 10.800012 9.427965 34 H 8.924529 10.201563 10.579955 9.758799 8.417818 35 H 11.140965 12.162601 12.076062 10.946873 9.806299 36 H 6.237846 7.306337 7.293498 6.203942 4.908271 37 H 2.876027 4.206238 5.250978 5.289529 4.302837 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288235 9.436566 9.547713 8.533204 7.248827 43 H 7.799604 9.052613 9.415954 8.609922 7.284276 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928814 4.153570 0.000000 34 H 11.964323 4.994227 3.572079 0.000000 35 H 13.280472 5.614156 7.027090 4.251232 0.000000 36 H 8.608951 6.639790 5.408614 4.507400 5.821527 37 H 6.581284 10.686170 7.341755 6.964654 10.052453 38 H 4.567735 12.459290 9.360138 8.835113 11.415546 39 H 2.664615 14.568426 11.695909 11.010589 13.124796 40 H 2.667203 13.149475 11.415263 10.275593 11.068287 41 H 4.584696 10.739297 8.978304 7.870149 8.950786 42 H 10.869886 4.577122 3.827890 4.524859 6.133986 43 H 10.791522 5.146400 2.780894 4.434263 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589914 2.204808 0.000000 39 H 8.304153 4.648185 2.447511 0.000000 40 H 6.526456 6.310845 4.945001 4.290606 0.000000 41 H 4.100055 4.783138 4.286676 4.943769 2.473746 42 H 2.673122 7.055217 8.455049 10.365373 8.872127 43 H 3.378780 6.106328 7.748887 9.869335 9.142166 41 42 43 41 H 0.000000 42 H 6.512723 0.000000 43 H 6.771156 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356218 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708957677 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356835753 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= -0.000037 0.000021 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 31. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1692 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 31. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2879 226. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000538 -0.000000146 -0.000000311 2 9 -0.000001730 0.000001584 0.000000696 3 9 0.000000306 0.000000019 0.000000124 4 8 -0.000001142 0.000000042 -0.000000415 5 1 -0.000001242 0.000000363 -0.000000163 6 7 -0.000002113 -0.000000202 -0.000001001 7 7 -0.000001094 -0.000000342 -0.000000715 8 7 -0.000001180 -0.000000414 -0.000000818 9 7 0.000000602 -0.000000165 0.000000092 10 7 0.000003295 -0.000000419 0.000000913 11 6 -0.000001666 -0.000000209 -0.000000825 12 6 -0.000001783 -0.000000337 -0.000000998 13 6 -0.000000673 -0.000000521 -0.000000716 14 6 -0.000000614 -0.000000033 -0.000000296 15 6 -0.000000667 0.000000359 0.000000099 16 6 -0.000001185 0.000000807 0.000000240 17 6 -0.000001226 0.000001229 0.000000548 18 6 -0.000000739 0.000001209 0.000000766 19 6 -0.000000284 0.000000802 0.000000542 20 6 -0.000000255 0.000000370 0.000000241 21 6 -0.000000040 -0.000000124 -0.000000127 22 6 0.000000033 -0.000000129 -0.000000062 23 6 0.000000022 -0.000000210 -0.000000182 24 6 0.000000603 -0.000000218 0.000000037 25 6 0.000001167 -0.000000257 0.000000234 26 6 0.000001180 -0.000000345 0.000000170 27 6 0.000001723 -0.000000384 0.000000349 28 6 0.000002270 -0.000000344 0.000000597 29 6 0.000002272 -0.000000255 0.000000644 30 6 0.000001726 -0.000000222 0.000000460 31 6 0.000002827 -0.000000371 0.000000803 32 1 -0.000001769 -0.000000118 -0.000000786 33 1 -0.000001962 -0.000000385 -0.000001088 34 1 -0.000001583 0.000000824 0.000000092 35 1 -0.000000761 0.000001536 0.000001044 36 1 0.000000372 -0.000000117 0.000000035 37 1 -0.000000110 -0.000000217 -0.000000246 38 1 0.000000767 -0.000000356 -0.000000011 39 1 0.000001734 -0.000000433 0.000000306 40 1 0.000002685 -0.000000233 0.000000839 41 1 0.000001706 -0.000000169 0.000000520 42 1 -0.000000238 -0.000000650 -0.000000652 43 1 -0.000000699 -0.000000822 -0.000000975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003295 RMS 0.000000947 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 0.000000011 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= 2.27D-11 DEPred=-1.22D-11 R=-1.87D+00 Trust test=-1.87D+00 RLast= 8.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-1.87395256D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001655 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 -0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 -0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 -0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91887 -0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 -0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 -0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 -0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 -0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 -0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 -0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 -0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 -0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 -0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 -0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 -0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13432 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85223 -0.00000 0.00000 0.00000 0.00000 -2.85223 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09301 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90183 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00000 -0.00000 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07768 -0.00000 0.00000 -0.00003 -0.00003 -3.07770 D80 0.06460 -0.00000 0.00000 -0.00003 -0.00003 0.06457 D81 0.07533 -0.00000 0.00000 -0.00003 -0.00003 0.07530 D82 -3.06558 -0.00000 0.00000 -0.00003 -0.00003 -3.06561 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00000 -0.00000 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 -0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.746793D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233982 5.336064 7.763116 2 9 0 -0.209404 7.358265 1.454108 3 9 0 3.029546 10.099842 4.840812 4 8 0 2.783138 5.893664 5.091164 5 1 0 1.838051 5.707568 5.036014 6 7 0 4.851969 6.240117 1.504166 7 7 0 4.808760 8.241241 2.550049 8 7 0 4.710840 7.232910 3.444442 9 7 0 1.916311 7.709220 8.767770 10 7 0 -0.156717 9.187811 15.911223 11 6 0 4.895023 7.593335 1.406763 12 6 0 4.725924 6.052028 2.801494 13 6 0 4.463371 7.507986 4.834620 14 6 0 2.973946 7.286569 5.178664 15 6 0 2.074388 8.054477 4.161653 16 6 0 1.282075 7.344779 3.260265 17 6 0 0.549350 8.050799 2.323643 18 6 0 0.525393 9.443958 2.303934 19 6 0 1.347031 10.131583 3.171368 20 6 0 2.119877 9.440128 4.055791 21 6 0 2.621986 7.813804 6.505054 22 6 0 2.249860 7.098283 7.625131 23 6 0 1.780214 5.496556 9.376804 24 6 0 1.658579 6.838349 9.749277 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069378 6.441027 12.146907 27 6 0 0.701794 6.917129 13.391352 28 6 0 0.532258 8.290733 13.584710 29 6 0 0.734619 9.179573 12.524850 30 6 0 1.101643 8.693342 11.284922 31 6 0 0.152068 8.786248 14.868938 32 1 0 4.999116 8.114563 0.469850 33 1 0 4.645947 5.110885 3.316837 34 1 0 1.267085 6.266241 3.226290 35 1 0 -0.180103 9.936442 1.642546 36 1 0 2.637967 8.887360 6.627330 37 1 0 1.614069 4.623521 9.985539 38 1 0 1.201862 5.376796 12.016260 39 1 0 0.546979 6.233938 14.213246 40 1 0 0.602813 10.240441 12.678933 41 1 0 1.259920 9.370020 10.458574 42 1 0 4.745249 8.537401 5.020324 43 1 0 5.057017 6.840067 5.455604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061374 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443751 4.555198 0.964812 0.000000 6 N 6.844385 5.183653 5.417739 4.155315 4.673462 7 N 6.499662 5.211785 3.444937 4.008931 4.628674 8 N 5.327645 5.309044 3.604982 2.867283 3.621144 9 N 2.596559 7.624401 4.730261 4.191070 4.235416 10 N 9.324325 14.572515 11.555868 11.686223 11.591435 11 C 7.251181 5.110056 4.642765 4.574248 5.106138 12 C 5.598221 5.280073 4.839557 3.007007 3.667634 13 C 4.273583 5.769325 2.962028 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408634 1.950346 15 C 4.515061 3.609878 2.357350 2.456711 2.515620 16 C 5.021625 2.342412 3.625211 2.776889 2.478477 17 C 6.308378 1.345883 4.084860 4.159593 3.808994 18 C 7.042495 2.369018 3.624460 5.046845 4.811230 19 C 6.698345 3.614244 2.370423 4.869083 4.825962 20 C 5.531783 4.065520 1.370758 3.753574 3.869401 21 C 2.805792 5.808299 2.856881 2.389977 2.684933 22 C 1.767684 6.648089 4.167697 2.855954 2.967693 23 C 1.683940 8.378166 6.582271 4.419306 4.346301 24 C 2.555932 8.518774 6.050613 4.884166 4.850333 25 C 3.983919 9.739920 7.053200 6.339976 6.281830 26 C 4.668498 10.807986 8.402869 7.281489 7.189828 27 C 6.043543 11.980095 9.415935 8.618155 8.518557 28 C 6.746620 12.188973 9.271735 9.107838 9.025411 29 C 6.300378 11.259203 8.072052 8.381724 8.327968 30 C 4.995661 10.007307 6.871798 7.002018 6.964625 31 C 8.168895 13.495461 10.515166 10.530642 10.440652 32 H 8.279961 5.354385 5.189012 5.585651 6.052752 33 H 5.063366 5.665238 5.461221 2.689059 3.346024 34 H 4.731057 2.552091 4.517681 2.432074 1.978185 35 H 8.028241 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142712 7.646037 5.189883 5.071797 38 H 4.376776 10.838678 8.782633 7.122116 7.016979 39 H 6.727283 12.830893 10.437953 9.398327 9.282538 40 H 7.132944 11.617372 8.206397 9.012354 8.971453 41 H 4.948444 9.342723 5.934936 6.573761 6.569014 42 H 4.906927 6.217463 2.327463 3.293060 4.057093 43 H 3.944130 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970966 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799755 14.336607 13 C 3.584748 2.424092 1.438577 4.690169 12.118505 14 C 4.257225 3.344781 2.455037 3.765490 11.340352 15 C 4.250775 3.179456 2.853111 4.621743 12.013104 16 C 4.128959 3.707501 3.435530 5.555869 12.865209 17 C 4.739476 4.269672 4.386699 6.596365 13.653339 18 C 5.442746 4.455820 4.869031 6.835579 13.626782 19 C 5.496149 3.992868 4.448830 6.124674 12.862965 20 C 4.920893 3.306763 3.458128 5.023966 12.074677 21 C 5.697209 4.539465 3.750746 2.372510 9.903792 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483336 7.956757 6.840791 2.298984 7.750851 24 C 8.862137 7.982521 7.015906 1.337236 6.839945 25 C 10.280803 9.280531 8.375349 2.432201 5.372172 26 C 11.296737 10.455785 9.466796 3.707313 4.818527 27 C 12.609024 11.668518 10.729082 4.845613 3.498969 28 C 12.992476 11.834469 11.018374 5.045460 2.586909 29 C 12.126352 10.815532 10.102160 4.204043 3.501724 30 C 10.758552 9.499744 8.753988 2.822806 4.819816 31 C 14.394060 13.180927 12.398160 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314732 33 H 2.145550 3.227011 2.126848 6.626834 14.082097 34 H 3.977158 4.111130 3.583502 5.762958 13.094667 35 H 6.245295 5.346590 5.871732 7.753985 14.288322 36 H 6.177095 4.664122 4.143041 2.547604 9.700062 37 H 9.221228 8.864562 7.693169 3.331043 7.686492 38 H 11.161215 10.527294 9.446383 4.062429 5.616075 39 H 13.418407 12.578640 11.588909 5.805577 3.479034 40 H 12.606876 11.148143 10.544997 4.840408 3.483190 41 H 10.143003 8.741463 8.103959 2.459252 5.636616 42 H 4.201460 2.488775 2.046042 4.767823 11.960936 43 H 4.001980 3.235301 2.078205 4.646494 11.917000 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706990 3.553291 2.558529 1.394249 17 C 4.464842 4.654804 4.681796 3.822807 2.388312 18 C 4.829429 5.421920 5.065573 4.349001 2.789473 19 C 4.705824 5.310037 4.400141 3.843200 2.413313 20 C 4.257867 4.454657 3.135557 2.574509 1.390433 21 C 5.586400 4.609422 2.504910 1.470089 2.418535 22 C 6.775696 5.522048 3.585308 2.558310 3.597329 23 C 8.810225 7.226373 5.645938 4.717364 5.816124 24 C 8.980096 7.635352 5.698169 4.777196 5.733534 25 C 10.333737 9.060110 7.016695 6.142638 7.003921 26 C 11.459235 10.042828 8.131859 7.273151 8.208383 27 C 12.714983 11.361652 9.365695 8.529209 9.400262 28 C 12.954631 11.784582 9.624469 8.810890 9.551334 29 C 11.976517 10.966116 8.708469 7.909772 8.544231 30 C 10.638505 9.595859 7.369714 6.539948 7.217711 31 C 14.323017 13.191638 10.995855 10.203599 10.903062 32 H 1.077182 3.124939 4.439164 5.192284 4.710313 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270104 3.491405 3.787466 2.786791 2.173575 35 H 5.594877 6.364035 6.135845 5.428994 3.869163 36 H 5.832934 5.199586 2.906644 2.184959 2.662870 37 H 9.652971 7.958315 6.555198 5.661019 6.775028 38 H 11.450498 9.888724 8.170396 7.317120 8.344228 39 H 13.592624 12.154207 10.243043 9.413919 10.328691 40 H 12.348767 11.493766 9.159883 8.402480 8.915606 41 H 9.914931 9.036212 6.734844 5.929258 6.484229 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541750 4.672920 4.970161 4.255709 2.982605 22 C 4.477657 5.648433 6.065568 5.463699 4.270986 23 C 6.409065 7.601728 8.196466 7.757484 6.631766 24 C 6.519625 7.605292 7.969093 7.362835 6.276770 25 C 7.820443 8.817034 9.060649 8.394185 7.386406 26 C 8.935010 9.967864 10.305223 9.708634 8.692774 27 C 10.156699 11.126663 11.373074 10.732992 9.773904 28 C 10.394768 11.263635 11.339571 10.606143 9.728409 29 C 9.460375 10.265139 10.226475 9.421729 8.585557 30 C 8.139183 9.001245 9.030705 8.243695 7.338585 31 C 11.752277 12.573112 12.587743 11.835159 11.010176 32 H 4.711198 4.820895 5.014515 4.970342 4.786033 33 H 4.038455 5.139225 6.064690 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893363 2.680818 37 H 7.262559 8.460763 9.133941 8.766012 7.656204 38 H 8.974789 10.075857 10.551241 10.042967 8.984570 39 H 11.033680 12.027620 12.334358 11.736898 10.766965 40 H 9.877123 10.584395 10.405814 9.537269 8.792074 41 H 7.477816 8.271781 8.187988 7.327410 6.460656 42 H 4.063709 5.011431 5.099785 4.184249 2.939017 43 H 4.395956 5.620863 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719320 3.011774 2.500730 1.397178 27 C 7.205017 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253065 2.785265 29 C 6.454876 5.534887 4.956619 3.746843 2.414286 30 C 5.092364 4.154118 3.784285 2.471717 1.397916 31 C 8.775004 7.728047 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825941 9.944631 11.274392 33 H 4.644020 5.315296 6.714490 7.299643 8.749060 34 H 3.870529 4.583441 6.219689 6.559721 7.924873 35 H 6.000106 7.053452 9.130946 8.871191 9.900860 36 H 1.080614 2.084953 4.448921 3.860596 4.914488 37 H 4.827793 3.478534 1.077196 2.227838 2.931297 38 H 6.191055 4.831546 2.704729 2.735679 2.158688 39 H 8.137435 6.859311 5.045370 4.639825 3.394118 40 H 6.934148 6.174694 5.898709 4.612131 3.394926 41 H 4.461766 3.764196 4.055201 2.659209 2.141463 42 H 2.690030 3.883690 6.084168 5.897230 7.090287 43 H 2.824692 3.557197 5.283774 5.475857 6.797074 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422923 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381502 0.000000 31 C 3.708230 2.445212 1.428048 2.447207 3.708840 32 H 12.433713 13.669896 13.855807 12.831336 11.510476 33 H 9.619317 10.968807 11.509260 10.800009 9.427962 34 H 8.924519 10.201553 10.579952 9.758803 8.417823 35 H 11.140948 12.162584 12.076055 10.946876 9.806304 36 H 6.237847 7.306338 7.293497 6.203939 4.908268 37 H 2.876027 4.206239 5.250980 5.289531 4.302839 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288245 9.436574 9.547714 8.533197 7.248819 43 H 7.799617 9.052624 9.415956 8.609916 7.284268 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928816 4.153570 0.000000 34 H 11.964319 4.994228 3.572080 0.000000 35 H 13.280464 5.614158 7.027092 4.251232 0.000000 36 H 8.608950 6.639789 5.408614 4.507400 5.821526 37 H 6.581286 10.686171 7.341757 6.964651 10.052448 38 H 4.567735 12.459297 9.360149 8.835097 11.415522 39 H 2.664615 14.568431 11.695918 11.010576 13.124773 40 H 2.667203 13.149469 11.415258 10.275601 11.068297 41 H 4.584696 10.739291 8.978297 7.870160 8.950802 42 H 10.869887 4.577122 3.827890 4.524860 6.133987 43 H 10.791524 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589918 2.204806 0.000000 39 H 8.304155 4.648185 2.447511 0.000000 40 H 6.526452 6.310848 4.945001 4.290606 0.000000 41 H 4.100049 4.783141 4.286676 4.943769 2.473745 42 H 2.673122 7.055219 8.455066 10.365386 8.872115 43 H 3.378780 6.106331 7.748909 9.869352 9.142153 41 42 43 41 H 0.000000 42 H 6.512706 0.000000 43 H 6.771139 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356216 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709272989 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357151079 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= 0.000024 -0.000014 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2143. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 762 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3323. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2879 226. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000539 -0.000000152 -0.000000352 2 9 -0.000001732 0.000001591 0.000000695 3 9 0.000000228 -0.000000036 0.000000061 4 8 -0.000001145 0.000000022 -0.000000419 5 1 -0.000001226 0.000000381 -0.000000161 6 7 -0.000002122 -0.000000221 -0.000000981 7 7 -0.000001096 -0.000000321 -0.000000723 8 7 -0.000001171 -0.000000430 -0.000000803 9 7 0.000000602 -0.000000178 0.000000110 10 7 0.000003291 -0.000000413 0.000000931 11 6 -0.000001660 -0.000000196 -0.000000821 12 6 -0.000001787 -0.000000349 -0.000001014 13 6 -0.000000651 -0.000000516 -0.000000717 14 6 -0.000000637 -0.000000105 -0.000000237 15 6 -0.000000677 0.000000512 0.000000062 16 6 -0.000001213 0.000000795 0.000000218 17 6 -0.000001246 0.000001161 0.000000538 18 6 -0.000000738 0.000001221 0.000000749 19 6 -0.000000190 0.000000744 0.000000651 20 6 -0.000000205 0.000000438 0.000000263 21 6 -0.000000034 -0.000000122 -0.000000106 22 6 0.000000063 -0.000000100 -0.000000118 23 6 0.000000009 -0.000000187 -0.000000149 24 6 0.000000580 -0.000000208 0.000000053 25 6 0.000001179 -0.000000264 0.000000239 26 6 0.000001188 -0.000000318 0.000000166 27 6 0.000001744 -0.000000370 0.000000347 28 6 0.000002275 -0.000000339 0.000000578 29 6 0.000002252 -0.000000271 0.000000642 30 6 0.000001709 -0.000000233 0.000000483 31 6 0.000002833 -0.000000383 0.000000771 32 1 -0.000001768 -0.000000116 -0.000000789 33 1 -0.000001964 -0.000000380 -0.000001089 34 1 -0.000001583 0.000000813 0.000000090 35 1 -0.000000784 0.000001552 0.000001016 36 1 0.000000376 -0.000000125 0.000000032 37 1 -0.000000112 -0.000000231 -0.000000234 38 1 0.000000781 -0.000000363 -0.000000011 39 1 0.000001743 -0.000000430 0.000000310 40 1 0.000002677 -0.000000244 0.000000837 41 1 0.000001695 -0.000000168 0.000000514 42 1 -0.000000242 -0.000000643 -0.000000651 43 1 -0.000000705 -0.000000818 -0.000000983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003291 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000070 RMS 0.000000014 Search for a local minimum. Step number 154 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 DE= 1.27D-11 DEPred=-1.75D-12 R=-7.29D+00 Trust test=-7.29D+00 RLast= 5.34D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-4.22159320D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002607 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 -0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 -0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 -0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91886 0.00000 0.00000 0.00000 0.00000 2.91887 R19 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 -0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 -0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 -0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 -0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 -0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 -0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 -0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 -0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 -0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 -0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13432 D5 -2.85223 0.00000 0.00000 0.00000 0.00000 -2.85223 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09301 D46 -3.03093 0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90183 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 -0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00000 0.00000 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07770 0.00000 0.00000 0.00004 0.00004 -3.07766 D80 0.06457 0.00000 0.00000 0.00004 0.00004 0.06461 D81 0.07530 0.00000 0.00000 0.00004 0.00004 0.07535 D82 -3.06561 0.00000 0.00000 0.00004 0.00004 -3.06557 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 -0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.330300D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233967 5.336064 7.763113 2 9 0 -0.209398 7.358285 1.454099 3 9 0 3.029557 10.099841 4.840815 4 8 0 2.783125 5.893664 5.091162 5 1 0 1.838038 5.707574 5.036010 6 7 0 4.851964 6.240107 1.504169 7 7 0 4.808766 8.241231 2.550052 8 7 0 4.710838 7.232900 3.444444 9 7 0 1.916308 7.709221 8.767770 10 7 0 -0.156711 9.187807 15.911227 11 6 0 4.895027 7.593325 1.406766 12 6 0 4.725916 6.052019 2.801496 13 6 0 4.463369 7.507977 4.834623 14 6 0 2.973941 7.286568 5.178664 15 6 0 2.074390 8.054482 4.161651 16 6 0 1.282075 7.344789 3.260261 17 6 0 0.549357 8.050814 2.323637 18 6 0 0.525408 9.443973 2.303929 19 6 0 1.347048 10.131592 3.171366 20 6 0 2.119887 9.440133 4.055791 21 6 0 2.621982 7.813804 6.505053 22 6 0 2.249853 7.098283 7.625130 23 6 0 1.780203 5.496557 9.376803 24 6 0 1.658575 6.838349 9.749277 25 6 0 1.271825 7.320941 11.080665 26 6 0 1.069423 6.441030 12.146919 27 6 0 0.701841 6.917131 13.391365 28 6 0 0.532261 8.290731 13.584712 29 6 0 0.734575 9.179568 12.524841 30 6 0 1.101598 8.693339 11.284912 31 6 0 0.152073 8.786245 14.868941 32 1 0 4.999126 8.114553 0.469854 33 1 0 4.645933 5.110876 3.316839 34 1 0 1.267080 6.266251 3.226285 35 1 0 -0.180082 9.936462 1.642538 36 1 0 2.637969 8.887359 6.627331 37 1 0 1.614051 4.623522 9.985536 38 1 0 1.201945 5.376803 12.016280 39 1 0 0.547063 6.233943 14.213267 40 1 0 0.602735 10.240433 12.678916 41 1 0 1.259839 9.370014 10.458555 42 1 0 4.745252 8.537391 5.020327 43 1 0 5.057009 6.840054 5.455607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061379 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780624 4.443752 4.555198 0.964812 0.000000 6 N 6.844383 5.183649 5.417741 4.155314 4.673462 7 N 6.499661 5.211783 3.444940 4.008931 4.628675 8 N 5.327643 5.309042 3.604984 2.867283 3.621144 9 N 2.596559 7.624406 4.730261 4.191070 4.235417 10 N 9.324324 14.572525 11.555870 11.686223 11.591436 11 C 7.251180 5.110053 4.642768 4.574248 5.106138 12 C 5.598218 5.280070 4.839558 3.007006 3.667634 13 C 4.273581 5.769324 2.962029 2.344149 3.189729 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515063 3.609878 2.357350 2.456711 2.515620 16 C 5.021628 2.342412 3.625211 2.776889 2.478478 17 C 6.308382 1.345883 4.084861 4.159593 3.808994 18 C 7.042498 2.369018 3.624460 5.046846 4.811231 19 C 6.698348 3.614244 2.370423 4.869083 4.825962 20 C 5.531784 4.065521 1.370758 3.753574 3.869401 21 C 2.805791 5.808300 2.856881 2.389977 2.684933 22 C 1.767684 6.648093 4.167697 2.855954 2.967693 23 C 1.683940 8.378173 6.582271 4.419305 4.346304 24 C 2.555932 8.518781 6.050613 4.884166 4.850335 25 C 3.983919 9.739928 7.053200 6.339976 6.281832 26 C 4.668497 10.808012 8.402867 7.281489 7.189837 27 C 6.043542 11.980121 9.415934 8.618155 8.518564 28 C 6.746620 12.188982 9.271737 9.107838 9.025412 29 C 6.300377 11.259195 8.072056 8.381724 8.327963 30 C 4.995661 10.007296 6.871802 7.002018 6.964619 31 C 8.168894 13.495470 10.515168 10.530642 10.440653 32 H 8.279960 5.354381 5.189014 5.585651 6.052752 33 H 5.063363 5.665235 5.461222 2.689058 3.346023 34 H 4.731060 2.552091 4.517681 2.432074 1.978186 35 H 8.028246 2.585220 4.534032 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142719 7.646037 5.189884 5.071799 38 H 4.376775 10.838719 8.782628 7.122116 7.016993 39 H 6.727282 12.830930 10.437950 9.398328 9.282550 40 H 7.132943 11.617351 8.206403 9.012353 8.971444 41 H 4.948443 9.342695 5.934943 6.573760 6.569001 42 H 4.906926 6.217462 2.327463 3.293061 4.057093 43 H 3.944127 6.634431 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799754 14.336606 13 C 3.584748 2.424092 1.438577 4.690167 12.118503 14 C 4.257224 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621745 12.013108 16 C 4.128957 3.707500 3.435529 5.555873 12.865215 17 C 4.739473 4.269671 4.386698 6.596370 13.653347 18 C 5.442743 4.455819 4.869029 6.835584 13.626792 19 C 5.496148 3.992868 4.448829 6.124678 12.862973 20 C 4.920893 3.306764 3.458129 5.023968 12.074682 21 C 5.697208 4.539466 3.750746 2.372510 9.903793 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483333 7.956755 6.840789 2.298984 7.750849 24 C 8.862135 7.982520 7.015903 1.337236 6.839944 25 C 10.280801 9.280530 8.375347 2.432201 5.372172 26 C 11.296730 10.455776 9.466785 3.707312 4.818527 27 C 12.609017 11.668510 10.729073 4.845613 3.498969 28 C 12.992475 11.834469 11.018373 5.045460 2.586909 29 C 12.126356 10.815540 10.102167 4.204044 3.501724 30 C 10.758556 9.499752 8.753996 2.822808 4.819816 31 C 14.394059 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314733 33 H 2.145550 3.227011 2.126848 6.626832 14.082094 34 H 3.977155 4.111129 3.583501 5.762961 13.094672 35 H 6.245292 5.346588 5.871731 7.753992 14.288335 36 H 6.177095 4.664123 4.143041 2.547604 9.700063 37 H 9.221227 8.864561 7.693168 3.331043 7.686488 38 H 11.161201 10.527278 9.446364 4.062426 5.616076 39 H 13.418397 12.578629 11.588895 5.805576 3.479034 40 H 12.606884 11.148156 10.545010 4.840410 3.483190 41 H 10.143013 8.741479 8.103974 2.459256 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960935 43 H 4.001980 3.235300 2.078205 4.646491 11.916997 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068247 3.706988 3.553290 2.558529 1.394249 17 C 4.464839 4.654802 4.681795 3.822807 2.388312 18 C 4.829427 5.421918 5.065572 4.349001 2.789473 19 C 4.705823 5.310036 4.400141 3.843200 2.413313 20 C 4.257867 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504909 1.470089 2.418536 22 C 6.775696 5.522046 3.585307 2.558310 3.597331 23 C 8.810224 7.226370 5.645935 4.717364 5.816127 24 C 8.980094 7.635350 5.698166 4.777196 5.733537 25 C 10.333736 9.060108 7.016693 6.142638 7.003924 26 C 11.459228 10.042818 8.131845 7.273149 8.208391 27 C 12.714977 11.361643 9.365683 8.529208 9.400270 28 C 12.954631 11.784580 9.624467 8.810891 9.551338 29 C 11.976523 10.966121 8.708477 7.909774 8.544230 30 C 10.638511 9.595864 7.369723 6.539950 7.217708 31 C 14.323017 13.191636 10.995853 10.203600 10.903066 32 H 1.077182 3.124939 4.439164 5.192284 4.710313 33 H 3.142129 1.075976 2.843078 3.315959 3.998920 34 H 4.270102 3.491403 3.787466 2.786791 2.173575 35 H 5.594874 6.364032 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906645 2.184959 2.662871 37 H 9.652970 7.958313 6.555196 5.661019 6.775030 38 H 11.450485 9.888707 8.170373 7.317115 8.344239 39 H 13.592615 12.154194 10.243026 9.413916 10.328702 40 H 12.348778 11.493775 9.159899 8.402483 8.915602 41 H 9.914943 9.036224 6.734865 5.929262 6.484221 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541752 4.672921 4.970163 4.255711 2.982605 22 C 4.477660 5.648436 6.065571 5.463702 4.270988 23 C 6.409070 7.601734 8.196472 7.757488 6.631768 24 C 6.519629 7.605299 7.969100 7.362840 6.276773 25 C 7.820448 8.817042 9.060657 8.394191 7.386410 26 C 8.935026 9.967885 10.305244 9.708649 8.692781 27 C 10.156714 11.126684 11.373096 10.733007 9.773911 28 C 10.394774 11.263644 11.339580 10.606150 9.728413 29 C 9.460370 10.265133 10.226470 9.421728 8.585557 30 C 8.139176 9.001237 9.030698 8.243692 7.338584 31 C 11.752283 12.573120 12.587753 11.835167 11.010181 32 H 4.711196 4.820893 5.014512 4.970341 4.786034 33 H 4.038453 5.139223 6.064688 6.009276 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262564 8.460769 9.133947 8.766016 7.656206 38 H 8.974813 10.075889 10.551272 10.042987 8.984579 39 H 11.033702 12.027649 12.334387 11.736917 10.766975 40 H 9.877111 10.584379 10.405801 9.537261 8.792071 41 H 7.477799 8.271758 8.187966 7.327396 6.460650 42 H 4.063708 5.011429 5.099783 4.184248 2.939016 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010457 4.719319 3.011774 2.500729 1.397178 27 C 7.205016 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203006 4.253064 2.785264 29 C 6.454878 5.534888 4.956617 3.746843 2.414286 30 C 5.092367 4.154119 3.784283 2.471717 1.397916 31 C 8.775005 7.728047 6.605788 5.681092 4.213312 32 H 6.493450 7.732352 9.825940 9.944630 11.274391 33 H 4.644019 5.315294 6.714486 7.299640 8.749057 34 H 3.870530 4.583444 6.219694 6.559725 7.924878 35 H 6.000108 7.053457 9.130954 8.871199 9.900870 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931295 38 H 6.191050 4.831543 2.704730 2.735678 2.158687 39 H 8.137433 6.859310 5.045370 4.639825 3.394118 40 H 6.934152 6.174696 5.898707 4.612131 3.394926 41 H 4.461771 3.764199 4.055199 2.659209 2.141463 42 H 2.690030 3.883689 6.084165 5.897227 7.090285 43 H 2.824691 3.557195 5.283769 5.475853 6.797069 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447207 3.708840 32 H 12.433707 13.669891 13.855808 12.831342 11.510482 33 H 9.619306 10.968797 11.509257 10.800013 9.427966 34 H 8.924535 10.201568 10.579957 9.758797 8.417815 35 H 11.140974 12.162610 12.076066 10.946871 9.806296 36 H 6.237845 7.306336 7.293499 6.203943 4.908273 37 H 2.876026 4.206238 5.250976 5.289527 4.302835 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288229 9.436561 9.547713 8.533208 7.248832 43 H 7.799597 9.052606 9.415952 8.609926 7.284281 31 32 33 34 35 31 C 0.000000 32 H 15.207853 0.000000 33 H 12.928812 4.153570 0.000000 34 H 11.964324 4.994226 3.572078 0.000000 35 H 13.280477 5.614155 7.027089 4.251232 0.000000 36 H 8.608951 6.639790 5.408614 4.507400 5.821528 37 H 6.581283 10.686170 7.341754 6.964656 10.052455 38 H 4.567735 12.459286 9.360131 8.835122 11.415560 39 H 2.664615 14.568423 11.695904 11.010597 13.124809 40 H 2.667203 13.149479 11.415266 10.275588 11.068280 41 H 4.584696 10.739301 8.978307 7.870142 8.950776 42 H 10.869886 4.577122 3.827890 4.524858 6.133985 43 H 10.791521 5.146400 2.780894 4.434263 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589912 2.204809 0.000000 39 H 8.304152 4.648185 2.447511 0.000000 40 H 6.526459 6.310843 4.945002 4.290606 0.000000 41 H 4.100058 4.783136 4.286676 4.943769 2.473746 42 H 2.673122 7.055217 8.455040 10.365366 8.872135 43 H 3.378779 6.106327 7.748874 9.869326 9.142173 41 42 43 41 H 0.000000 42 H 6.512733 0.000000 43 H 6.771166 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356219 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708567820 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356445894 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1482. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1749 1250. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1482. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1928 1813. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000525 -0.000000139 -0.000000304 2 9 -0.000001738 0.000001572 0.000000683 3 9 0.000000282 -0.000000012 0.000000098 4 8 -0.000001157 0.000000041 -0.000000421 5 1 -0.000001231 0.000000362 -0.000000158 6 7 -0.000002103 -0.000000193 -0.000001016 7 7 -0.000001082 -0.000000344 -0.000000707 8 7 -0.000001190 -0.000000416 -0.000000839 9 7 0.000000611 -0.000000162 0.000000076 10 7 0.000003292 -0.000000417 0.000000918 11 6 -0.000001679 -0.000000216 -0.000000833 12 6 -0.000001783 -0.000000333 -0.000000967 13 6 -0.000000667 -0.000000531 -0.000000701 14 6 -0.000000622 -0.000000007 -0.000000330 15 6 -0.000000662 0.000000328 0.000000116 16 6 -0.000001167 0.000000822 0.000000251 17 6 -0.000001219 0.000001216 0.000000563 18 6 -0.000000750 0.000001205 0.000000756 19 6 -0.000000275 0.000000843 0.000000552 20 6 -0.000000230 0.000000375 0.000000266 21 6 -0.000000052 -0.000000089 -0.000000110 22 6 0.000000017 -0.000000146 -0.000000067 23 6 0.000000016 -0.000000214 -0.000000199 24 6 0.000000621 -0.000000215 0.000000055 25 6 0.000001160 -0.000000251 0.000000224 26 6 0.000001184 -0.000000343 0.000000182 27 6 0.000001713 -0.000000374 0.000000357 28 6 0.000002268 -0.000000340 0.000000604 29 6 0.000002273 -0.000000261 0.000000661 30 6 0.000001718 -0.000000220 0.000000467 31 6 0.000002842 -0.000000384 0.000000764 32 1 -0.000001769 -0.000000117 -0.000000787 33 1 -0.000001960 -0.000000380 -0.000001095 34 1 -0.000001583 0.000000822 0.000000091 35 1 -0.000000763 0.000001539 0.000001043 36 1 0.000000366 -0.000000132 0.000000035 37 1 -0.000000110 -0.000000224 -0.000000247 38 1 0.000000760 -0.000000356 -0.000000008 39 1 0.000001736 -0.000000431 0.000000299 40 1 0.000002688 -0.000000239 0.000000835 41 1 0.000001711 -0.000000167 0.000000523 42 1 -0.000000238 -0.000000655 -0.000000656 43 1 -0.000000702 -0.000000817 -0.000000977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003292 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000055 RMS 0.000000013 Search for a local minimum. Step number 155 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= -4.46D-11 DEPred=-4.33D-12 R= 1.03D+01 Trust test= 1.03D+01 RLast= 8.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-3.57502624D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002389 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91887 -0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 -0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 -0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 -0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 -0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 -0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 -0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13432 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85223 -0.00000 0.00000 0.00000 0.00000 -2.85223 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09301 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90183 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00000 -0.00000 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07766 -0.00000 0.00000 -0.00004 -0.00004 -3.07770 D80 0.06461 -0.00000 0.00000 -0.00004 -0.00004 0.06457 D81 0.07535 -0.00000 0.00000 -0.00004 -0.00004 0.07531 D82 -3.06557 -0.00000 0.00000 -0.00004 -0.00004 -3.06561 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00000 -0.00000 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.636540D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233981 5.336064 7.763115 2 9 0 -0.209404 7.358267 1.454108 3 9 0 3.029547 10.099841 4.840812 4 8 0 2.783137 5.893664 5.091164 5 1 0 1.838050 5.707569 5.036013 6 7 0 4.851968 6.240116 1.504166 7 7 0 4.808761 8.241240 2.550049 8 7 0 4.710840 7.232909 3.444442 9 7 0 1.916311 7.709220 8.767770 10 7 0 -0.156717 9.187810 15.911223 11 6 0 4.895023 7.593334 1.406763 12 6 0 4.725924 6.052027 2.801494 13 6 0 4.463371 7.507985 4.834620 14 6 0 2.973946 7.286569 5.178664 15 6 0 2.074388 8.054477 4.161653 16 6 0 1.282075 7.344780 3.260265 17 6 0 0.549351 8.050800 2.323643 18 6 0 0.525394 9.443959 2.303934 19 6 0 1.347032 10.131583 3.171368 20 6 0 2.119878 9.440129 4.055791 21 6 0 2.621986 7.813804 6.505054 22 6 0 2.249860 7.098282 7.625131 23 6 0 1.780213 5.496556 9.376804 24 6 0 1.658579 6.838349 9.749277 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069382 6.441028 12.146908 27 6 0 0.701798 6.917129 13.391353 28 6 0 0.532258 8.290732 13.584710 29 6 0 0.734615 9.179573 12.524849 30 6 0 1.101639 8.693342 11.284921 31 6 0 0.152068 8.786248 14.868938 32 1 0 4.999117 8.114562 0.469850 33 1 0 4.645946 5.110884 3.316837 34 1 0 1.267084 6.266242 3.226290 35 1 0 -0.180102 9.936444 1.642546 36 1 0 2.637967 8.887359 6.627330 37 1 0 1.614068 4.623521 9.985538 38 1 0 1.201869 5.376797 12.016262 39 1 0 0.546986 6.233939 14.213247 40 1 0 0.602806 10.240440 12.678931 41 1 0 1.259913 9.370019 10.458572 42 1 0 4.745250 8.537400 5.020324 43 1 0 5.057016 6.840065 5.455604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061375 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443751 4.555198 0.964812 0.000000 6 N 6.844385 5.183653 5.417739 4.155315 4.673462 7 N 6.499662 5.211785 3.444937 4.008931 4.628675 8 N 5.327645 5.309044 3.604982 2.867283 3.621144 9 N 2.596559 7.624401 4.730261 4.191070 4.235416 10 N 9.324325 14.572515 11.555868 11.686223 11.591435 11 C 7.251181 5.110056 4.642765 4.574249 5.106138 12 C 5.598220 5.280073 4.839557 3.007007 3.667634 13 C 4.273583 5.769325 2.962028 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408634 1.950346 15 C 4.515061 3.609878 2.357350 2.456711 2.515620 16 C 5.021626 2.342412 3.625211 2.776889 2.478477 17 C 6.308378 1.345883 4.084860 4.159593 3.808994 18 C 7.042495 2.369018 3.624460 5.046845 4.811230 19 C 6.698345 3.614244 2.370423 4.869083 4.825962 20 C 5.531783 4.065520 1.370758 3.753574 3.869401 21 C 2.805792 5.808299 2.856881 2.389977 2.684933 22 C 1.767684 6.648089 4.167697 2.855954 2.967693 23 C 1.683940 8.378166 6.582271 4.419306 4.346302 24 C 2.555932 8.518774 6.050613 4.884166 4.850333 25 C 3.983919 9.739920 7.053200 6.339976 6.281830 26 C 4.668498 10.807988 8.402869 7.281489 7.189829 27 C 6.043543 11.980097 9.415935 8.618155 8.518557 28 C 6.746620 12.188973 9.271735 9.107838 9.025411 29 C 6.300378 11.259202 8.072052 8.381724 8.327967 30 C 4.995661 10.007305 6.871799 7.002018 6.964625 31 C 8.168895 13.495461 10.515166 10.530642 10.440652 32 H 8.279961 5.354385 5.189012 5.585651 6.052752 33 H 5.063366 5.665237 5.461221 2.689059 3.346024 34 H 4.731057 2.552091 4.517681 2.432074 1.978185 35 H 8.028242 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142713 7.646037 5.189883 5.071797 38 H 4.376776 10.838682 8.782633 7.122116 7.016980 39 H 6.727283 12.830896 10.437953 9.398327 9.282539 40 H 7.132944 11.617369 8.206397 9.012354 8.971452 41 H 4.948444 9.342720 5.934937 6.573761 6.569013 42 H 4.906927 6.217463 2.327462 3.293060 4.057093 43 H 3.944130 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970966 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799755 14.336607 13 C 3.584748 2.424092 1.438577 4.690169 12.118505 14 C 4.257225 3.344781 2.455037 3.765490 11.340352 15 C 4.250775 3.179456 2.853111 4.621743 12.013104 16 C 4.128959 3.707501 3.435530 5.555869 12.865210 17 C 4.739476 4.269672 4.386699 6.596365 13.653339 18 C 5.442746 4.455820 4.869030 6.835580 13.626782 19 C 5.496149 3.992868 4.448829 6.124674 12.862965 20 C 4.920893 3.306763 3.458128 5.023966 12.074677 21 C 5.697209 4.539466 3.750746 2.372510 9.903792 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483336 7.956757 6.840791 2.298984 7.750851 24 C 8.862137 7.982521 7.015906 1.337236 6.839945 25 C 10.280803 9.280531 8.375349 2.432201 5.372172 26 C 11.296737 10.455784 9.466795 3.707313 4.818527 27 C 12.609023 11.668517 10.729081 4.845613 3.498969 28 C 12.992477 11.834469 11.018374 5.045460 2.586909 29 C 12.126353 10.815533 10.102161 4.204043 3.501724 30 C 10.758552 9.499744 8.753989 2.822806 4.819816 31 C 14.394060 13.180927 12.398160 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314732 33 H 2.145550 3.227011 2.126848 6.626834 14.082097 34 H 3.977158 4.111130 3.583502 5.762958 13.094667 35 H 6.245295 5.346590 5.871732 7.753986 14.288322 36 H 6.177095 4.664122 4.143041 2.547604 9.700062 37 H 9.221228 8.864562 7.693169 3.331043 7.686492 38 H 11.161214 10.527293 9.446382 4.062428 5.616075 39 H 13.418407 12.578640 11.588908 5.805577 3.479034 40 H 12.606877 11.148144 10.544998 4.840408 3.483190 41 H 10.143004 8.741465 8.103960 2.459252 5.636616 42 H 4.201460 2.488775 2.046042 4.767823 11.960936 43 H 4.001980 3.235301 2.078205 4.646494 11.917000 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706990 3.553291 2.558529 1.394249 17 C 4.464842 4.654804 4.681796 3.822807 2.388312 18 C 4.829429 5.421920 5.065573 4.349001 2.789473 19 C 4.705824 5.310037 4.400141 3.843200 2.413313 20 C 4.257867 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609422 2.504910 1.470089 2.418535 22 C 6.775696 5.522048 3.585308 2.558310 3.597329 23 C 8.810225 7.226373 5.645938 4.717364 5.816124 24 C 8.980096 7.635352 5.698169 4.777196 5.733534 25 C 10.333737 9.060110 7.016695 6.142638 7.003921 26 C 11.459234 10.042827 8.131858 7.273151 8.208383 27 C 12.714983 11.361651 9.365694 8.529209 9.400263 28 C 12.954631 11.784582 9.624469 8.810890 9.551334 29 C 11.976518 10.966117 8.708469 7.909772 8.544231 30 C 10.638505 9.595860 7.369715 6.539948 7.217710 31 C 14.323017 13.191638 10.995855 10.203599 10.903062 32 H 1.077182 3.124939 4.439164 5.192284 4.710314 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270104 3.491405 3.787466 2.786791 2.173575 35 H 5.594877 6.364035 6.135845 5.428994 3.869163 36 H 5.832934 5.199586 2.906645 2.184959 2.662870 37 H 9.652971 7.958315 6.555198 5.661019 6.775028 38 H 11.450497 9.888723 8.170394 7.317119 8.344228 39 H 13.592624 12.154206 10.243042 9.413919 10.328692 40 H 12.348768 11.493767 9.159885 8.402480 8.915605 41 H 9.914932 9.036213 6.734846 5.929259 6.484228 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541750 4.672920 4.970161 4.255709 2.982605 22 C 4.477658 5.648433 6.065568 5.463699 4.270986 23 C 6.409065 7.601728 8.196466 7.757484 6.631766 24 C 6.519625 7.605293 7.969094 7.362835 6.276770 25 C 7.820443 8.817035 9.060650 8.394185 7.386406 26 C 8.935011 9.967865 10.305224 9.708635 8.692774 27 C 10.156700 11.126665 11.373076 10.732993 9.773904 28 C 10.394768 11.263636 11.339571 10.606143 9.728409 29 C 9.460374 10.265138 10.226474 9.421729 8.585556 30 C 8.139182 9.001244 9.030704 8.243694 7.338585 31 C 11.752278 12.573112 12.587743 11.835160 11.010176 32 H 4.711198 4.820896 5.014515 4.970342 4.786033 33 H 4.038455 5.139225 6.064690 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893363 2.680818 37 H 7.262559 8.460763 9.133941 8.766012 7.656204 38 H 8.974791 10.075859 10.551244 10.042968 8.984570 39 H 11.033682 12.027622 12.334360 11.736899 10.766966 40 H 9.877121 10.584393 10.405813 9.537268 8.792073 41 H 7.477815 8.271778 8.187985 7.327408 6.460655 42 H 4.063709 5.011431 5.099785 4.184249 2.939017 43 H 4.395956 5.620863 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719320 3.011774 2.500730 1.397178 27 C 7.205017 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253065 2.785265 29 C 6.454876 5.534887 4.956619 3.746843 2.414286 30 C 5.092365 4.154118 3.784285 2.471717 1.397916 31 C 8.775004 7.728046 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825941 9.944631 11.274392 33 H 4.644019 5.315296 6.714490 7.299643 8.749060 34 H 3.870529 4.583441 6.219690 6.559721 7.924873 35 H 6.000106 7.053452 9.130947 8.871191 9.900861 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478534 1.077196 2.227838 2.931297 38 H 6.191054 4.831546 2.704729 2.735679 2.158688 39 H 8.137435 6.859311 5.045370 4.639825 3.394118 40 H 6.934148 6.174694 5.898709 4.612131 3.394926 41 H 4.461766 3.764197 4.055200 2.659209 2.141463 42 H 2.690030 3.883690 6.084168 5.897229 7.090287 43 H 2.824692 3.557197 5.283774 5.475857 6.797074 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422923 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447207 3.708840 32 H 12.433713 13.669895 13.855807 12.831337 11.510477 33 H 9.619316 10.968806 11.509260 10.800010 9.427963 34 H 8.924520 10.201554 10.579952 9.758802 8.417822 35 H 11.140950 12.162586 12.076055 10.946875 9.806302 36 H 6.237847 7.306338 7.293497 6.203939 4.908269 37 H 2.876027 4.206239 5.250979 5.289531 4.302839 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288244 9.436573 9.547714 8.533198 7.248821 43 H 7.799616 9.052623 9.415956 8.609917 7.284270 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928816 4.153570 0.000000 34 H 11.964319 4.994228 3.572080 0.000000 35 H 13.280465 5.614158 7.027091 4.251232 0.000000 36 H 8.608950 6.639789 5.408614 4.507400 5.821526 37 H 6.581286 10.686171 7.341756 6.964651 10.052448 38 H 4.567735 12.459297 9.360148 8.835099 11.415525 39 H 2.664615 14.568431 11.695917 11.010577 13.124776 40 H 2.667203 13.149470 11.415259 10.275599 11.068295 41 H 4.584696 10.739292 8.978298 7.870158 8.950799 42 H 10.869887 4.577122 3.827890 4.524859 6.133987 43 H 10.791524 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589918 2.204806 0.000000 39 H 8.304155 4.648186 2.447511 0.000000 40 H 6.526453 6.310848 4.945001 4.290606 0.000000 41 H 4.100050 4.783140 4.286676 4.943769 2.473745 42 H 2.673122 7.055218 8.455064 10.365384 8.872117 43 H 3.378780 6.106330 7.748906 9.869350 9.142155 41 42 43 41 H 0.000000 42 H 6.512709 0.000000 43 H 6.771141 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356216 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709244637 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357122727 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 596. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1896 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 596. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2963 851. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000541 -0.000000147 -0.000000353 2 9 -0.000001733 0.000001591 0.000000694 3 9 0.000000227 -0.000000033 0.000000063 4 8 -0.000001138 0.000000024 -0.000000417 5 1 -0.000001228 0.000000381 -0.000000160 6 7 -0.000002124 -0.000000220 -0.000000985 7 7 -0.000001102 -0.000000323 -0.000000720 8 7 -0.000001166 -0.000000429 -0.000000805 9 7 0.000000601 -0.000000173 0.000000109 10 7 0.000003293 -0.000000414 0.000000928 11 6 -0.000001657 -0.000000198 -0.000000822 12 6 -0.000001790 -0.000000346 -0.000001007 13 6 -0.000000647 -0.000000520 -0.000000715 14 6 -0.000000641 -0.000000099 -0.000000244 15 6 -0.000000679 0.000000495 0.000000062 16 6 -0.000001218 0.000000795 0.000000217 17 6 -0.000001238 0.000001175 0.000000542 18 6 -0.000000738 0.000001212 0.000000747 19 6 -0.000000204 0.000000746 0.000000640 20 6 -0.000000198 0.000000442 0.000000265 21 6 -0.000000033 -0.000000121 -0.000000105 22 6 0.000000071 -0.000000109 -0.000000121 23 6 0.000000007 -0.000000190 -0.000000143 24 6 0.000000572 -0.000000209 0.000000049 25 6 0.000001183 -0.000000265 0.000000241 26 6 0.000001188 -0.000000320 0.000000166 27 6 0.000001747 -0.000000372 0.000000347 28 6 0.000002274 -0.000000339 0.000000579 29 6 0.000002250 -0.000000270 0.000000641 30 6 0.000001711 -0.000000231 0.000000480 31 6 0.000002830 -0.000000380 0.000000781 32 1 -0.000001767 -0.000000115 -0.000000790 33 1 -0.000001963 -0.000000382 -0.000001089 34 1 -0.000001583 0.000000817 0.000000090 35 1 -0.000000780 0.000001551 0.000001021 36 1 0.000000376 -0.000000124 0.000000033 37 1 -0.000000110 -0.000000232 -0.000000231 38 1 0.000000782 -0.000000366 -0.000000014 39 1 0.000001743 -0.000000431 0.000000311 40 1 0.000002676 -0.000000243 0.000000836 41 1 0.000001693 -0.000000168 0.000000513 42 1 -0.000000242 -0.000000644 -0.000000651 43 1 -0.000000706 -0.000000819 -0.000000983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003293 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000060 RMS 0.000000014 Search for a local minimum. Step number 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= 1.55D-11 DEPred=-3.64D-12 R=-4.25D+00 Trust test=-4.25D+00 RLast= 7.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-4.64732473D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002763 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 -0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 -0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 0.00000 0.00000 2.91887 R19 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 -0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 -0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 -0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 -0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 -0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 -0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 -0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 -0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 -0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 -0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 -0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 -0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 -0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 -0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13431 D5 -2.85223 0.00000 0.00000 -0.00000 -0.00000 -2.85223 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09301 D46 -3.03093 0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90182 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08543 D59 3.13766 -0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00000 0.00000 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07770 0.00000 0.00000 0.00004 0.00004 -3.07765 D80 0.06457 0.00000 0.00000 0.00004 0.00004 0.06462 D81 0.07531 0.00000 0.00000 0.00005 0.00005 0.07535 D82 -3.06561 0.00000 0.00000 0.00004 0.00004 -3.06556 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.856457D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233965 5.336064 7.763113 2 9 0 -0.209398 7.358288 1.454098 3 9 0 3.029558 10.099841 4.840816 4 8 0 2.783124 5.893664 5.091162 5 1 0 1.838036 5.707575 5.036009 6 7 0 4.851963 6.240106 1.504169 7 7 0 4.808767 8.241229 2.550053 8 7 0 4.710838 7.232899 3.444445 9 7 0 1.916307 7.709221 8.767770 10 7 0 -0.156710 9.187806 15.911228 11 6 0 4.895028 7.593323 1.406767 12 6 0 4.725915 6.052017 2.801496 13 6 0 4.463368 7.507975 4.834623 14 6 0 2.973941 7.286568 5.178664 15 6 0 2.074390 8.054483 4.161651 16 6 0 1.282075 7.344790 3.260260 17 6 0 0.549358 8.050816 2.323636 18 6 0 0.525411 9.443975 2.303928 19 6 0 1.347050 10.131594 3.171366 20 6 0 2.119888 9.440134 4.055791 21 6 0 2.621982 7.813804 6.505053 22 6 0 2.249853 7.098283 7.625130 23 6 0 1.780201 5.496557 9.376802 24 6 0 1.658574 6.838350 9.749277 25 6 0 1.271825 7.320941 11.080666 26 6 0 1.069429 6.441031 12.146920 27 6 0 0.701848 6.917131 13.391367 28 6 0 0.532261 8.290730 13.584712 29 6 0 0.734569 9.179568 12.524839 30 6 0 1.101591 8.693338 11.284911 31 6 0 0.152074 8.786245 14.868942 32 1 0 4.999127 8.114552 0.469855 33 1 0 4.645930 5.110874 3.316839 34 1 0 1.267079 6.266253 3.226284 35 1 0 -0.180079 9.936465 1.642537 36 1 0 2.637969 8.887359 6.627331 37 1 0 1.614049 4.623523 9.985536 38 1 0 1.201957 5.376804 12.016283 39 1 0 0.547075 6.233943 14.213270 40 1 0 0.602723 10.240432 12.678913 41 1 0 1.259828 9.370013 10.458553 42 1 0 4.745252 8.537389 5.020328 43 1 0 5.057008 6.840052 5.455608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061380 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780624 4.443752 4.555198 0.964812 0.000000 6 N 6.844383 5.183649 5.417741 4.155314 4.673461 7 N 6.499660 5.211783 3.444940 4.008931 4.628675 8 N 5.327643 5.309042 3.604984 2.867283 3.621144 9 N 2.596559 7.624407 4.730260 4.191070 4.235417 10 N 9.324324 14.572526 11.555870 11.686223 11.591436 11 C 7.251180 5.110053 4.642768 4.574248 5.106138 12 C 5.598218 5.280070 4.839558 3.007006 3.667634 13 C 4.273580 5.769324 2.962029 2.344149 3.189729 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515063 3.609878 2.357350 2.456711 2.515620 16 C 5.021629 2.342413 3.625211 2.776889 2.478478 17 C 6.308382 1.345883 4.084861 4.159593 3.808995 18 C 7.042499 2.369018 3.624460 5.046846 4.811231 19 C 6.698348 3.614244 2.370423 4.869083 4.825962 20 C 5.531785 4.065521 1.370758 3.753574 3.869401 21 C 2.805791 5.808301 2.856881 2.389977 2.684933 22 C 1.767684 6.648093 4.167697 2.855954 2.967694 23 C 1.683940 8.378174 6.582271 4.419305 4.346304 24 C 2.555932 8.518782 6.050613 4.884166 4.850335 25 C 3.983919 9.739929 7.053200 6.339976 6.281832 26 C 4.668497 10.808016 8.402866 7.281489 7.189838 27 C 6.043542 11.980124 9.415933 8.618155 8.518565 28 C 6.746619 12.188983 9.271737 9.107837 9.025412 29 C 6.300377 11.259194 8.072057 8.381724 8.327962 30 C 4.995661 10.007294 6.871803 7.002018 6.964618 31 C 8.168894 13.495472 10.515168 10.530642 10.440653 32 H 8.279959 5.354381 5.189015 5.585651 6.052752 33 H 5.063362 5.665235 5.461222 2.689058 3.346023 34 H 4.731061 2.552091 4.517681 2.432074 1.978186 35 H 8.028247 2.585220 4.534033 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142720 7.646037 5.189884 5.071800 38 H 4.376775 10.838725 8.782627 7.122116 7.016995 39 H 6.727282 12.830935 10.437950 9.398328 9.282552 40 H 7.132943 11.617348 8.206404 9.012353 8.971442 41 H 4.948443 9.342691 5.934944 6.573759 6.569000 42 H 4.906925 6.217461 2.327463 3.293061 4.057093 43 H 3.944126 6.634431 3.887768 2.489783 3.438074 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799753 14.336605 13 C 3.584748 2.424092 1.438577 4.690167 12.118503 14 C 4.257224 3.344781 2.455037 3.765490 11.340353 15 C 4.250774 3.179456 2.853111 4.621746 12.013109 16 C 4.128957 3.707499 3.435529 5.555873 12.865216 17 C 4.739473 4.269670 4.386698 6.596371 13.653349 18 C 5.442743 4.455819 4.869029 6.835585 13.626794 19 C 5.496148 3.992868 4.448829 6.124679 12.862974 20 C 4.920893 3.306764 3.458129 5.023968 12.074682 21 C 5.697208 4.539466 3.750746 2.372510 9.903794 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483333 7.956755 6.840788 2.298984 7.750849 24 C 8.862135 7.982520 7.015903 1.337236 6.839944 25 C 10.280801 9.280530 8.375346 2.432201 5.372172 26 C 11.296729 10.455775 9.466784 3.707312 4.818527 27 C 12.609016 11.668509 10.729071 4.845613 3.498969 28 C 12.992475 11.834469 11.018373 5.045460 2.586909 29 C 12.126357 10.815541 10.102168 4.204045 3.501724 30 C 10.758557 9.499753 8.753997 2.822808 4.819816 31 C 14.394059 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314733 33 H 2.145550 3.227011 2.126848 6.626832 14.082094 34 H 3.977155 4.111128 3.583501 5.762962 13.094672 35 H 6.245292 5.346588 5.871730 7.753992 14.288336 36 H 6.177095 4.664123 4.143041 2.547604 9.700064 37 H 9.221226 8.864561 7.693167 3.331043 7.686488 38 H 11.161199 10.527275 9.446362 4.062426 5.616076 39 H 13.418396 12.578627 11.588893 5.805576 3.479034 40 H 12.606885 11.148158 10.545012 4.840410 3.483190 41 H 10.143014 8.741481 8.103977 2.459256 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960935 43 H 4.001980 3.235300 2.078205 4.646491 11.916996 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541412 1.559871 0.000000 16 C 4.068247 3.706988 3.553290 2.558529 1.394249 17 C 4.464839 4.654801 4.681795 3.822807 2.388312 18 C 4.829427 5.421918 5.065572 4.349001 2.789473 19 C 4.705823 5.310036 4.400141 3.843200 2.413313 20 C 4.257868 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504909 1.470089 2.418536 22 C 6.775696 5.522046 3.585307 2.558310 3.597331 23 C 8.810224 7.226370 5.645935 4.717364 5.816127 24 C 8.980094 7.635349 5.698166 4.777195 5.733537 25 C 10.333736 9.060108 7.016693 6.142638 7.003924 26 C 11.459227 10.042817 8.131844 7.273149 8.208392 27 C 12.714977 11.361642 9.365682 8.529208 9.400271 28 C 12.954631 11.784580 9.624467 8.810891 9.551338 29 C 11.976524 10.966121 8.708478 7.909774 8.544229 30 C 10.638511 9.595865 7.369725 6.539951 7.217708 31 C 14.323017 13.191636 10.995853 10.203600 10.903066 32 H 1.077182 3.124939 4.439164 5.192285 4.710314 33 H 3.142129 1.075976 2.843078 3.315959 3.998920 34 H 4.270102 3.491402 3.787465 2.786791 2.173575 35 H 5.594874 6.364032 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906645 2.184959 2.662871 37 H 9.652969 7.958312 6.555196 5.661019 6.775031 38 H 11.450483 9.888705 8.170369 7.317115 8.344241 39 H 13.592613 12.154192 10.243024 9.413916 10.328703 40 H 12.348779 11.493777 9.159901 8.402484 8.915601 41 H 9.914945 9.036225 6.734867 5.929263 6.484220 42 H 3.737849 3.331765 1.083346 2.174205 2.846757 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541752 4.672921 4.970163 4.255711 2.982605 22 C 4.477660 5.648436 6.065572 5.463702 4.270988 23 C 6.409070 7.601735 8.196472 7.757488 6.631768 24 C 6.519630 7.605299 7.969101 7.362840 6.276773 25 C 7.820448 8.817043 9.060658 8.394191 7.386410 26 C 8.935028 9.967888 10.305247 9.708651 8.692782 27 C 10.156716 11.126687 11.373098 10.733009 9.773912 28 C 10.394774 11.263645 11.339582 10.606151 9.728414 29 C 9.460370 10.265132 10.226470 9.421728 8.585557 30 C 8.139175 9.001236 9.030697 8.243691 7.338584 31 C 11.752284 12.573122 12.587754 11.835168 11.010182 32 H 4.711196 4.820893 5.014512 4.970341 4.786034 33 H 4.038453 5.139223 6.064688 6.009276 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844021 3.893364 2.680818 37 H 7.262564 8.460769 9.133948 8.766017 7.656206 38 H 8.974816 10.075894 10.551277 10.042990 8.984580 39 H 11.033705 12.027653 12.334391 11.736920 10.766977 40 H 9.877109 10.584377 10.405798 9.537260 8.792071 41 H 7.477796 8.271754 8.187963 7.327394 6.460649 42 H 4.063708 5.011429 5.099783 4.184247 2.939016 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547542 1.468014 0.000000 26 C 6.010456 4.719319 3.011774 2.500729 1.397178 27 C 7.205016 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203005 4.253064 2.785264 29 C 6.454879 5.534888 4.956617 3.746843 2.414286 30 C 5.092368 4.154119 3.784283 2.471717 1.397916 31 C 8.775005 7.728047 6.605788 5.681092 4.213312 32 H 6.493450 7.732352 9.825940 9.944630 11.274392 33 H 4.644018 5.315294 6.714485 7.299639 8.749056 34 H 3.870530 4.583444 6.219695 6.559726 7.924878 35 H 6.000108 7.053457 9.130955 8.871200 9.900871 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931295 38 H 6.191049 4.831543 2.704730 2.735677 2.158687 39 H 8.137432 6.859310 5.045370 4.639825 3.394118 40 H 6.934153 6.174696 5.898707 4.612131 3.394926 41 H 4.461772 3.764199 4.055198 2.659209 2.141463 42 H 2.690030 3.883689 6.084165 5.897226 7.090285 43 H 2.824691 3.557194 5.283769 5.475852 6.797069 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447207 3.708840 32 H 12.433706 13.669890 13.855808 12.831343 11.510483 33 H 9.619304 10.968795 11.509257 10.800013 9.427967 34 H 8.924537 10.201570 10.579958 9.758796 8.417814 35 H 11.140978 12.162613 12.076068 10.946870 9.806295 36 H 6.237844 7.306336 7.293499 6.203944 4.908274 37 H 2.876026 4.206238 5.250976 5.289526 4.302835 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288227 9.436559 9.547713 8.533210 7.248834 43 H 7.799594 9.052604 9.415952 8.609927 7.284282 31 32 33 34 35 31 C 0.000000 32 H 15.207853 0.000000 33 H 12.928812 4.153570 0.000000 34 H 11.964325 4.994226 3.572077 0.000000 35 H 13.280478 5.614155 7.027089 4.251232 0.000000 36 H 8.608952 6.639790 5.408614 4.507400 5.821528 37 H 6.581282 10.686170 7.341753 6.964656 10.052456 38 H 4.567735 12.459285 9.360128 8.835125 11.415565 39 H 2.664615 14.568422 11.695902 11.010600 13.124814 40 H 2.667203 13.149481 11.415267 10.275586 11.068278 41 H 4.584696 10.739303 8.978309 7.870139 8.950772 42 H 10.869886 4.577122 3.827890 4.524858 6.133985 43 H 10.791520 5.146400 2.780894 4.434263 7.180136 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589911 2.204810 0.000000 39 H 8.304151 4.648185 2.447511 0.000000 40 H 6.526460 6.310842 4.945002 4.290606 0.000000 41 H 4.100059 4.783136 4.286676 4.943769 2.473746 42 H 2.673122 7.055217 8.455036 10.365363 8.872138 43 H 3.378779 6.106327 7.748869 9.869322 9.142176 41 42 43 41 H 0.000000 42 H 6.512737 0.000000 43 H 6.771170 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356219 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708439552 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356317626 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3225 3184. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2116. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2963 851. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000524 -0.000000136 -0.000000304 2 9 -0.000001739 0.000001570 0.000000681 3 9 0.000000283 -0.000000013 0.000000097 4 8 -0.000001159 0.000000039 -0.000000423 5 1 -0.000001231 0.000000361 -0.000000157 6 7 -0.000002102 -0.000000189 -0.000001017 7 7 -0.000001082 -0.000000344 -0.000000706 8 7 -0.000001190 -0.000000415 -0.000000842 9 7 0.000000611 -0.000000160 0.000000075 10 7 0.000003292 -0.000000417 0.000000918 11 6 -0.000001680 -0.000000219 -0.000000834 12 6 -0.000001783 -0.000000332 -0.000000964 13 6 -0.000000668 -0.000000531 -0.000000700 14 6 -0.000000622 0.000000002 -0.000000338 15 6 -0.000000659 0.000000316 0.000000122 16 6 -0.000001165 0.000000823 0.000000251 17 6 -0.000001218 0.000001216 0.000000566 18 6 -0.000000751 0.000001204 0.000000755 19 6 -0.000000276 0.000000849 0.000000550 20 6 -0.000000230 0.000000375 0.000000270 21 6 -0.000000055 -0.000000085 -0.000000110 22 6 0.000000015 -0.000000152 -0.000000064 23 6 0.000000017 -0.000000215 -0.000000200 24 6 0.000000625 -0.000000215 0.000000055 25 6 0.000001157 -0.000000249 0.000000223 26 6 0.000001182 -0.000000344 0.000000184 27 6 0.000001711 -0.000000373 0.000000357 28 6 0.000002268 -0.000000340 0.000000605 29 6 0.000002275 -0.000000262 0.000000663 30 6 0.000001719 -0.000000220 0.000000466 31 6 0.000002843 -0.000000385 0.000000762 32 1 -0.000001769 -0.000000117 -0.000000786 33 1 -0.000001959 -0.000000380 -0.000001095 34 1 -0.000001582 0.000000822 0.000000092 35 1 -0.000000764 0.000001539 0.000001044 36 1 0.000000366 -0.000000133 0.000000035 37 1 -0.000000110 -0.000000223 -0.000000248 38 1 0.000000759 -0.000000355 -0.000000008 39 1 0.000001735 -0.000000431 0.000000298 40 1 0.000002688 -0.000000239 0.000000835 41 1 0.000001713 -0.000000167 0.000000524 42 1 -0.000000238 -0.000000655 -0.000000656 43 1 -0.000000702 -0.000000818 -0.000000976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003292 RMS 0.000000947 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 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= -2.00D-11 DEPred=-4.86D-12 R= 4.12D+00 Trust test= 4.12D+00 RLast= 9.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-4.93576065D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002838 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91887 -0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 -0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 -0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 -0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 -0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 -0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 -0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85223 -0.00000 0.00000 -0.00000 -0.00000 -2.85223 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09301 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90182 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08543 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00000 -0.00000 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07765 -0.00000 0.00000 -0.00005 -0.00005 -3.07770 D80 0.06462 -0.00000 0.00000 -0.00004 -0.00004 0.06457 D81 0.07535 -0.00000 0.00000 -0.00005 -0.00005 0.07531 D82 -3.06556 -0.00000 0.00000 -0.00005 -0.00005 -3.06561 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00000 -0.00000 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 -0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-5.126688D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233981 5.336064 7.763116 2 9 0 -0.209404 7.358267 1.454108 3 9 0 3.029547 10.099841 4.840812 4 8 0 2.783137 5.893664 5.091164 5 1 0 1.838051 5.707569 5.036013 6 7 0 4.851968 6.240117 1.504166 7 7 0 4.808760 8.241240 2.550049 8 7 0 4.710840 7.232909 3.444441 9 7 0 1.916311 7.709220 8.767770 10 7 0 -0.156717 9.187811 15.911223 11 6 0 4.895023 7.593334 1.406763 12 6 0 4.725924 6.052028 2.801494 13 6 0 4.463371 7.507985 4.834620 14 6 0 2.973946 7.286569 5.178664 15 6 0 2.074388 8.054477 4.161653 16 6 0 1.282075 7.344779 3.260265 17 6 0 0.549350 8.050800 2.323643 18 6 0 0.525394 9.443959 2.303935 19 6 0 1.347032 10.131583 3.171369 20 6 0 2.119877 9.440128 4.055791 21 6 0 2.621986 7.813804 6.505054 22 6 0 2.249860 7.098282 7.625131 23 6 0 1.780214 5.496556 9.376804 24 6 0 1.658579 6.838349 9.749278 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069381 6.441027 12.146907 27 6 0 0.701797 6.917129 13.391353 28 6 0 0.532258 8.290733 13.584710 29 6 0 0.734616 9.179573 12.524849 30 6 0 1.101640 8.693342 11.284922 31 6 0 0.152068 8.786248 14.868938 32 1 0 4.999117 8.114563 0.469850 33 1 0 4.645946 5.110885 3.316837 34 1 0 1.267084 6.266242 3.226290 35 1 0 -0.180102 9.936443 1.642546 36 1 0 2.637967 8.887359 6.627330 37 1 0 1.614068 4.623521 9.985539 38 1 0 1.201867 5.376796 12.016261 39 1 0 0.546984 6.233938 14.213247 40 1 0 0.602808 10.240441 12.678932 41 1 0 1.259915 9.370020 10.458573 42 1 0 4.745250 8.537401 5.020324 43 1 0 5.057016 6.840066 5.455604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061375 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443751 4.555198 0.964812 0.000000 6 N 6.844386 5.183653 5.417739 4.155315 4.673462 7 N 6.499662 5.211785 3.444937 4.008931 4.628675 8 N 5.327645 5.309044 3.604982 2.867283 3.621144 9 N 2.596559 7.624401 4.730261 4.191070 4.235416 10 N 9.324325 14.572514 11.555868 11.686223 11.591435 11 C 7.251181 5.110056 4.642765 4.574249 5.106138 12 C 5.598221 5.280073 4.839557 3.007007 3.667634 13 C 4.273583 5.769325 2.962028 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408634 1.950346 15 C 4.515061 3.609878 2.357350 2.456711 2.515620 16 C 5.021626 2.342412 3.625211 2.776889 2.478477 17 C 6.308378 1.345883 4.084860 4.159592 3.808994 18 C 7.042495 2.369018 3.624460 5.046845 4.811230 19 C 6.698345 3.614244 2.370423 4.869083 4.825962 20 C 5.531783 4.065520 1.370758 3.753574 3.869401 21 C 2.805792 5.808299 2.856881 2.389977 2.684932 22 C 1.767684 6.648089 4.167697 2.855954 2.967693 23 C 1.683940 8.378166 6.582271 4.419306 4.346301 24 C 2.555932 8.518774 6.050613 4.884166 4.850333 25 C 3.983919 9.739920 7.053200 6.339976 6.281830 26 C 4.668498 10.807987 8.402869 7.281489 7.189828 27 C 6.043543 11.980096 9.415935 8.618155 8.518557 28 C 6.746620 12.188973 9.271735 9.107838 9.025411 29 C 6.300378 11.259202 8.072052 8.381724 8.327967 30 C 4.995661 10.007305 6.871799 7.002018 6.964625 31 C 8.168895 13.495460 10.515166 10.530642 10.440652 32 H 8.279961 5.354385 5.189012 5.585651 6.052752 33 H 5.063366 5.665237 5.461221 2.689059 3.346024 34 H 4.731057 2.552091 4.517681 2.432074 1.978185 35 H 8.028241 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142712 7.646037 5.189883 5.071797 38 H 4.376776 10.838680 8.782633 7.122116 7.016980 39 H 6.727283 12.830895 10.437953 9.398327 9.282539 40 H 7.132944 11.617370 8.206397 9.012354 8.971452 41 H 4.948444 9.342721 5.934937 6.573761 6.569013 42 H 4.906927 6.217463 2.327462 3.293060 4.057093 43 H 3.944130 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970966 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799755 14.336608 13 C 3.584748 2.424092 1.438577 4.690169 12.118505 14 C 4.257225 3.344781 2.455037 3.765490 11.340352 15 C 4.250775 3.179456 2.853111 4.621743 12.013104 16 C 4.128959 3.707501 3.435530 5.555869 12.865209 17 C 4.739476 4.269672 4.386699 6.596365 13.653338 18 C 5.442746 4.455820 4.869030 6.835579 13.626782 19 C 5.496149 3.992868 4.448829 6.124674 12.862965 20 C 4.920893 3.306763 3.458128 5.023966 12.074676 21 C 5.697209 4.539466 3.750746 2.372510 9.903792 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483336 7.956757 6.840791 2.298984 7.750851 24 C 8.862137 7.982521 7.015906 1.337236 6.839945 25 C 10.280803 9.280531 8.375349 2.432201 5.372172 26 C 11.296737 10.455784 9.466796 3.707313 4.818527 27 C 12.609024 11.668517 10.729082 4.845613 3.498969 28 C 12.992477 11.834469 11.018374 5.045460 2.586909 29 C 12.126353 10.815533 10.102161 4.204043 3.501724 30 C 10.758552 9.499744 8.753989 2.822806 4.819816 31 C 14.394060 13.180927 12.398160 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314732 33 H 2.145550 3.227011 2.126848 6.626834 14.082097 34 H 3.977158 4.111130 3.583502 5.762958 13.094666 35 H 6.245295 5.346590 5.871732 7.753985 14.288321 36 H 6.177095 4.664122 4.143041 2.547604 9.700062 37 H 9.221228 8.864562 7.693169 3.331043 7.686492 38 H 11.161214 10.527293 9.446383 4.062428 5.616075 39 H 13.418407 12.578640 11.588909 5.805577 3.479034 40 H 12.606876 11.148144 10.544998 4.840408 3.483190 41 H 10.143004 8.741464 8.103959 2.459252 5.636616 42 H 4.201460 2.488775 2.046042 4.767823 11.960936 43 H 4.001980 3.235301 2.078205 4.646494 11.917000 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706990 3.553291 2.558529 1.394249 17 C 4.464842 4.654804 4.681796 3.822807 2.388312 18 C 4.829429 5.421920 5.065573 4.349001 2.789473 19 C 4.705824 5.310037 4.400141 3.843200 2.413313 20 C 4.257867 4.454657 3.135557 2.574508 1.390433 21 C 5.586401 4.609422 2.504910 1.470089 2.418535 22 C 6.775696 5.522048 3.585308 2.558310 3.597329 23 C 8.810225 7.226373 5.645938 4.717364 5.816124 24 C 8.980096 7.635352 5.698169 4.777196 5.733534 25 C 10.333737 9.060110 7.016695 6.142638 7.003921 26 C 11.459234 10.042828 8.131858 7.273151 8.208383 27 C 12.714983 11.361651 9.365694 8.529209 9.400262 28 C 12.954631 11.784582 9.624469 8.810890 9.551334 29 C 11.976517 10.966116 8.708469 7.909772 8.544231 30 C 10.638505 9.595860 7.369715 6.539948 7.217710 31 C 14.323017 13.191638 10.995855 10.203599 10.903062 32 H 1.077182 3.124939 4.439164 5.192284 4.710314 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270105 3.491405 3.787466 2.786791 2.173575 35 H 5.594877 6.364035 6.135845 5.428994 3.869163 36 H 5.832934 5.199586 2.906645 2.184959 2.662870 37 H 9.652971 7.958315 6.555198 5.661019 6.775028 38 H 11.450498 9.888724 8.170395 7.317119 8.344228 39 H 13.592624 12.154207 10.243043 9.413919 10.328691 40 H 12.348768 11.493766 9.159884 8.402480 8.915605 41 H 9.914932 9.036213 6.734846 5.929258 6.484228 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541750 4.672920 4.970161 4.255709 2.982605 22 C 4.477657 5.648433 6.065568 5.463699 4.270986 23 C 6.409065 7.601728 8.196466 7.757484 6.631766 24 C 6.519625 7.605292 7.969093 7.362835 6.276770 25 C 7.820442 8.817034 9.060649 8.394185 7.386406 26 C 8.935010 9.967864 10.305224 9.708635 8.692774 27 C 10.156699 11.126664 11.373075 10.732992 9.773904 28 C 10.394768 11.263635 11.339571 10.606143 9.728409 29 C 9.460374 10.265138 10.226474 9.421729 8.585556 30 C 8.139182 9.001244 9.030704 8.243694 7.338585 31 C 11.752277 12.573112 12.587743 11.835159 11.010176 32 H 4.711198 4.820896 5.014515 4.970342 4.786033 33 H 4.038455 5.139225 6.064690 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893363 2.680818 37 H 7.262559 8.460763 9.133941 8.766012 7.656204 38 H 8.974790 10.075858 10.551243 10.042968 8.984570 39 H 11.033681 12.027621 12.334359 11.736898 10.766966 40 H 9.877122 10.584393 10.405813 9.537268 8.792073 41 H 7.477815 8.271779 8.187986 7.327408 6.460655 42 H 4.063709 5.011431 5.099785 4.184249 2.939017 43 H 4.395956 5.620863 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719320 3.011774 2.500730 1.397178 27 C 7.205017 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253065 2.785265 29 C 6.454876 5.534887 4.956619 3.746843 2.414286 30 C 5.092364 4.154118 3.784285 2.471717 1.397916 31 C 8.775004 7.728046 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825941 9.944631 11.274392 33 H 4.644020 5.315296 6.714490 7.299643 8.749060 34 H 3.870529 4.583441 6.219690 6.559721 7.924873 35 H 6.000106 7.053452 9.130946 8.871191 9.900860 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478534 1.077196 2.227838 2.931297 38 H 6.191055 4.831546 2.704729 2.735679 2.158688 39 H 8.137435 6.859311 5.045370 4.639825 3.394118 40 H 6.934148 6.174694 5.898709 4.612131 3.394926 41 H 4.461766 3.764196 4.055200 2.659209 2.141463 42 H 2.690030 3.883690 6.084168 5.897230 7.090287 43 H 2.824692 3.557197 5.283774 5.475857 6.797074 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422923 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447207 3.708840 32 H 12.433713 13.669895 13.855807 12.831337 11.510477 33 H 9.619317 10.968806 11.509260 10.800010 9.427963 34 H 8.924519 10.201554 10.579952 9.758802 8.417822 35 H 11.140949 12.162585 12.076054 10.946875 9.806302 36 H 6.237847 7.306338 7.293497 6.203939 4.908269 37 H 2.876027 4.206239 5.250980 5.289531 4.302839 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288244 9.436574 9.547714 8.533198 7.248820 43 H 7.799617 9.052624 9.415957 8.609917 7.284269 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928816 4.153570 0.000000 34 H 11.964319 4.994229 3.572080 0.000000 35 H 13.280464 5.614158 7.027091 4.251232 0.000000 36 H 8.608950 6.639789 5.408614 4.507399 5.821526 37 H 6.581286 10.686171 7.341757 6.964651 10.052448 38 H 4.567735 12.459297 9.360149 8.835098 11.415524 39 H 2.664615 14.568431 11.695918 11.010577 13.124775 40 H 2.667203 13.149470 11.415259 10.275600 11.068296 41 H 4.584696 10.739291 8.978298 7.870159 8.950799 42 H 10.869887 4.577122 3.827890 4.524860 6.133987 43 H 10.791525 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589918 2.204806 0.000000 39 H 8.304155 4.648186 2.447511 0.000000 40 H 6.526452 6.310848 4.945001 4.290606 0.000000 41 H 4.100050 4.783141 4.286676 4.943769 2.473745 42 H 2.673122 7.055219 8.455065 10.365385 8.872116 43 H 3.378780 6.106331 7.748907 9.869351 9.142154 41 42 43 41 H 0.000000 42 H 6.512708 0.000000 43 H 6.771140 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356216 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709281504 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357159595 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 638. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2539 365. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 638. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2875 282. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 A.U. after 5 cycles NFock= 5 Conv=0.85D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000543 -0.000000146 -0.000000357 2 9 -0.000001733 0.000001592 0.000000695 3 9 0.000000226 -0.000000031 0.000000063 4 8 -0.000001136 0.000000023 -0.000000417 5 1 -0.000001229 0.000000381 -0.000000160 6 7 -0.000002126 -0.000000222 -0.000000983 7 7 -0.000001104 -0.000000322 -0.000000720 8 7 -0.000001163 -0.000000429 -0.000000801 9 7 0.000000601 -0.000000172 0.000000109 10 7 0.000003293 -0.000000414 0.000000929 11 6 -0.000001654 -0.000000197 -0.000000822 12 6 -0.000001790 -0.000000345 -0.000001010 13 6 -0.000000647 -0.000000519 -0.000000716 14 6 -0.000000642 -0.000000101 -0.000000239 15 6 -0.000000682 0.000000503 0.000000058 16 6 -0.000001221 0.000000795 0.000000216 17 6 -0.000001237 0.000001176 0.000000541 18 6 -0.000000736 0.000001212 0.000000748 19 6 -0.000000202 0.000000738 0.000000643 20 6 -0.000000199 0.000000443 0.000000262 21 6 -0.000000032 -0.000000124 -0.000000106 22 6 0.000000075 -0.000000107 -0.000000125 23 6 0.000000006 -0.000000191 -0.000000139 24 6 0.000000568 -0.000000209 0.000000047 25 6 0.000001185 -0.000000265 0.000000244 26 6 0.000001187 -0.000000320 0.000000167 27 6 0.000001749 -0.000000368 0.000000347 28 6 0.000002274 -0.000000338 0.000000580 29 6 0.000002248 -0.000000273 0.000000643 30 6 0.000001711 -0.000000229 0.000000481 31 6 0.000002830 -0.000000382 0.000000777 32 1 -0.000001767 -0.000000115 -0.000000790 33 1 -0.000001963 -0.000000382 -0.000001089 34 1 -0.000001582 0.000000817 0.000000090 35 1 -0.000000780 0.000001550 0.000001020 36 1 0.000000376 -0.000000124 0.000000033 37 1 -0.000000110 -0.000000234 -0.000000229 38 1 0.000000784 -0.000000367 -0.000000015 39 1 0.000001743 -0.000000431 0.000000311 40 1 0.000002676 -0.000000243 0.000000836 41 1 0.000001692 -0.000000168 0.000000511 42 1 -0.000000242 -0.000000644 -0.000000650 43 1 -0.000000706 -0.000000819 -0.000000984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003293 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000016 Search for a local minimum. Step number 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= 2.23D-11 DEPred=-5.13D-12 R=-4.35D+00 Trust test=-4.35D+00 RLast= 9.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-5.70744009D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003063 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 -0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 0.00000 0.00000 2.91887 R19 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 -0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 -0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 -0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 -0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 -0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 -0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 -0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 -0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 -0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 -0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 -0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 -0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 -0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 -0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13431 D5 -2.85223 0.00000 0.00000 0.00000 0.00000 -2.85223 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09302 D46 -3.03093 0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90182 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08543 D59 3.13766 -0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00001 0.00001 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07770 0.00000 0.00000 0.00005 0.00005 -3.07765 D80 0.06457 0.00000 0.00000 0.00005 0.00005 0.06462 D81 0.07531 0.00000 0.00000 0.00005 0.00005 0.07536 D82 -3.06561 0.00000 0.00000 0.00005 0.00005 -3.06556 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 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=-5.967466D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233964 5.336064 7.763112 2 9 0 -0.209397 7.358290 1.454097 3 9 0 3.029559 10.099841 4.840816 4 8 0 2.783122 5.893664 5.091162 5 1 0 1.838035 5.707575 5.036009 6 7 0 4.851963 6.240105 1.504170 7 7 0 4.808768 8.241228 2.550053 8 7 0 4.710838 7.232898 3.444445 9 7 0 1.916307 7.709221 8.767770 10 7 0 -0.156709 9.187806 15.911228 11 6 0 4.895028 7.593322 1.406767 12 6 0 4.725915 6.052016 2.801497 13 6 0 4.463368 7.507975 4.834623 14 6 0 2.973940 7.286568 5.178664 15 6 0 2.074390 8.054483 4.161651 16 6 0 1.282075 7.344791 3.260260 17 6 0 0.549359 8.050817 2.323636 18 6 0 0.525412 9.443977 2.303928 19 6 0 1.347051 10.131595 3.171366 20 6 0 2.119889 9.440134 4.055791 21 6 0 2.621982 7.813804 6.505053 22 6 0 2.249852 7.098283 7.625129 23 6 0 1.780200 5.496557 9.376802 24 6 0 1.658573 6.838350 9.749277 25 6 0 1.271825 7.320941 11.080666 26 6 0 1.069433 6.441031 12.146921 27 6 0 0.701852 6.917131 13.391368 28 6 0 0.532261 8.290730 13.584712 29 6 0 0.734565 9.179567 12.524839 30 6 0 1.101587 8.693338 11.284910 31 6 0 0.152074 8.786245 14.868942 32 1 0 4.999128 8.114551 0.469855 33 1 0 4.645929 5.110873 3.316839 34 1 0 1.267078 6.266254 3.226284 35 1 0 -0.180078 9.936467 1.642537 36 1 0 2.637969 8.887359 6.627331 37 1 0 1.614047 4.623523 9.985536 38 1 0 1.201964 5.376804 12.016285 39 1 0 0.547083 6.233944 14.213272 40 1 0 0.602717 10.240431 12.678912 41 1 0 1.259821 9.370012 10.458551 42 1 0 4.745252 8.537388 5.020328 43 1 0 5.057007 6.840051 5.455608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061380 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780625 4.443752 4.555198 0.964812 0.000000 6 N 6.844383 5.183648 5.417741 4.155314 4.673461 7 N 6.499660 5.211783 3.444940 4.008931 4.628675 8 N 5.327642 5.309042 3.604984 2.867283 3.621144 9 N 2.596559 7.624407 4.730260 4.191070 4.235417 10 N 9.324324 14.572527 11.555870 11.686223 11.591436 11 C 7.251180 5.110052 4.642768 4.574248 5.106138 12 C 5.598218 5.280070 4.839558 3.007006 3.667633 13 C 4.273580 5.769324 2.962029 2.344149 3.189729 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515063 3.609878 2.357350 2.456711 2.515620 16 C 5.021629 2.342413 3.625211 2.776889 2.478478 17 C 6.308383 1.345883 4.084861 4.159593 3.808995 18 C 7.042499 2.369018 3.624460 5.046846 4.811231 19 C 6.698348 3.614244 2.370423 4.869083 4.825962 20 C 5.531785 4.065521 1.370758 3.753574 3.869401 21 C 2.805791 5.808301 2.856881 2.389977 2.684933 22 C 1.767684 6.648094 4.167697 2.855954 2.967694 23 C 1.683940 8.378174 6.582271 4.419305 4.346304 24 C 2.555932 8.518783 6.050613 4.884166 4.850335 25 C 3.983919 9.739930 7.053200 6.339976 6.281832 26 C 4.668497 10.808018 8.402866 7.281489 7.189839 27 C 6.043542 11.980127 9.415933 8.618155 8.518566 28 C 6.746619 12.188984 9.271737 9.107837 9.025412 29 C 6.300377 11.259193 8.072057 8.381724 8.327961 30 C 4.995661 10.007293 6.871803 7.002018 6.964618 31 C 8.168894 13.495473 10.515169 10.530642 10.440653 32 H 8.279959 5.354381 5.189015 5.585651 6.052752 33 H 5.063362 5.665234 5.461222 2.689058 3.346023 34 H 4.731061 2.552091 4.517681 2.432074 1.978186 35 H 8.028247 2.585220 4.534033 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142721 7.646037 5.189884 5.071800 38 H 4.376775 10.838728 8.782627 7.122116 7.016997 39 H 6.727282 12.830938 10.437949 9.398328 9.282553 40 H 7.132943 11.617346 8.206405 9.012353 8.971441 41 H 4.948443 9.342688 5.934945 6.573759 6.568998 42 H 4.906925 6.217461 2.327463 3.293061 4.057093 43 H 3.944126 6.634431 3.887768 2.489783 3.438074 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970964 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799753 14.336605 13 C 3.584748 2.424092 1.438577 4.690167 12.118503 14 C 4.257224 3.344781 2.455037 3.765490 11.340353 15 C 4.250774 3.179456 2.853111 4.621746 12.013109 16 C 4.128956 3.707499 3.435529 5.555874 12.865217 17 C 4.739473 4.269670 4.386697 6.596371 13.653349 18 C 5.442743 4.455819 4.869029 6.835585 13.626795 19 C 5.496148 3.992868 4.448829 6.124679 12.862975 20 C 4.920893 3.306764 3.458129 5.023968 12.074683 21 C 5.697208 4.539466 3.750746 2.372510 9.903794 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483333 7.956755 6.840788 2.298984 7.750849 24 C 8.862135 7.982519 7.015903 1.337236 6.839944 25 C 10.280801 9.280530 8.375346 2.432201 5.372172 26 C 11.296728 10.455774 9.466783 3.707312 4.818527 27 C 12.609016 11.668509 10.729071 4.845613 3.498969 28 C 12.992475 11.834469 11.018373 5.045460 2.586909 29 C 12.126357 10.815542 10.102169 4.204045 3.501724 30 C 10.758557 9.499754 8.753997 2.822808 4.819816 31 C 14.394059 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314734 33 H 2.145550 3.227011 2.126848 6.626832 14.082093 34 H 3.977155 4.111128 3.583500 5.762962 13.094673 35 H 6.245292 5.346587 5.871730 7.753993 14.288337 36 H 6.177095 4.664123 4.143041 2.547604 9.700064 37 H 9.221226 8.864561 7.693167 3.331043 7.686487 38 H 11.161198 10.527274 9.446360 4.062425 5.616076 39 H 13.418395 12.578626 11.588892 5.805576 3.479034 40 H 12.606886 11.148159 10.545013 4.840411 3.483190 41 H 10.143015 8.741483 8.103978 2.459256 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960935 43 H 4.001980 3.235300 2.078205 4.646491 11.916996 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541412 1.559871 0.000000 16 C 4.068246 3.706988 3.553290 2.558529 1.394249 17 C 4.464839 4.654801 4.681795 3.822807 2.388312 18 C 4.829427 5.421918 5.065572 4.349001 2.789473 19 C 4.705823 5.310036 4.400141 3.843200 2.413313 20 C 4.257868 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504909 1.470089 2.418536 22 C 6.775696 5.522046 3.585307 2.558310 3.597331 23 C 8.810223 7.226369 5.645935 4.717364 5.816128 24 C 8.980094 7.635349 5.698166 4.777195 5.733537 25 C 10.333736 9.060107 7.016692 6.142638 7.003925 26 C 11.459226 10.042816 8.131842 7.273149 8.208393 27 C 12.714976 11.361641 9.365681 8.529208 9.400272 28 C 12.954631 11.784580 9.624467 8.810891 9.551339 29 C 11.976524 10.966122 8.708479 7.909775 8.544229 30 C 10.638512 9.595866 7.369726 6.539951 7.217708 31 C 14.323017 13.191636 10.995853 10.203600 10.903067 32 H 1.077182 3.124939 4.439164 5.192285 4.710314 33 H 3.142129 1.075976 2.843078 3.315959 3.998919 34 H 4.270102 3.491402 3.787465 2.786791 2.173575 35 H 5.594874 6.364032 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906645 2.184959 2.662871 37 H 9.652969 7.958312 6.555196 5.661019 6.775031 38 H 11.450482 9.888704 8.170367 7.317114 8.344242 39 H 13.592612 12.154191 10.243022 9.413916 10.328704 40 H 12.348780 11.493777 9.159903 8.402484 8.915600 41 H 9.914946 9.036226 6.734869 5.929263 6.484219 42 H 3.737849 3.331765 1.083346 2.174205 2.846757 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541752 4.672921 4.970163 4.255711 2.982605 22 C 4.477661 5.648437 6.065572 5.463702 4.270988 23 C 6.409071 7.601735 8.196473 7.757489 6.631768 24 C 6.519630 7.605300 7.969101 7.362841 6.276773 25 C 7.820449 8.817043 9.060659 8.394192 7.386410 26 C 8.935029 9.967890 10.305249 9.708652 8.692783 27 C 10.156717 11.126689 11.373100 10.733010 9.773913 28 C 10.394775 11.263645 11.339582 10.606152 9.728414 29 C 9.460369 10.265131 10.226469 9.421727 8.585557 30 C 8.139175 9.001235 9.030697 8.243691 7.338584 31 C 11.752285 12.573122 12.587755 11.835169 11.010182 32 H 4.711196 4.820893 5.014512 4.970341 4.786034 33 H 4.038453 5.139223 6.064688 6.009276 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856325 4.844021 3.893365 2.680818 37 H 7.262565 8.460770 9.133948 8.766017 7.656207 38 H 8.974818 10.075896 10.551279 10.042991 8.984581 39 H 11.033706 12.027656 12.334394 11.736922 10.766978 40 H 9.877108 10.584376 10.405797 9.537259 8.792071 41 H 7.477795 8.271752 8.187961 7.327393 6.460648 42 H 4.063708 5.011429 5.099783 4.184247 2.939016 43 H 4.395956 5.620863 6.103185 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547542 1.468014 0.000000 26 C 6.010456 4.719319 3.011774 2.500729 1.397178 27 C 7.205016 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203005 4.253064 2.785264 29 C 6.454879 5.534888 4.956617 3.746843 2.414286 30 C 5.092368 4.154119 3.784283 2.471717 1.397916 31 C 8.775005 7.728047 6.605788 5.681092 4.213312 32 H 6.493450 7.732352 9.825940 9.944630 11.274391 33 H 4.644018 5.315294 6.714485 7.299639 8.749056 34 H 3.870530 4.583444 6.219695 6.559726 7.924879 35 H 6.000108 7.053457 9.130955 8.871201 9.900872 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931295 38 H 6.191049 4.831542 2.704730 2.735677 2.158687 39 H 8.137432 6.859310 5.045370 4.639825 3.394118 40 H 6.934153 6.174696 5.898707 4.612131 3.394926 41 H 4.461772 3.764199 4.055198 2.659209 2.141463 42 H 2.690030 3.883689 6.084165 5.897226 7.090284 43 H 2.824691 3.557194 5.283768 5.475852 6.797068 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447207 3.708840 32 H 12.433706 13.669890 13.855808 12.831344 11.510484 33 H 9.619303 10.968794 11.509256 10.800014 9.427967 34 H 8.924538 10.201572 10.579958 9.758795 8.417814 35 H 11.140980 12.162616 12.076069 10.946870 9.806294 36 H 6.237844 7.306336 7.293499 6.203944 4.908274 37 H 2.876026 4.206237 5.250975 5.289526 4.302834 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288226 9.436558 9.547713 8.533211 7.248835 43 H 7.799592 9.052602 9.415951 8.609928 7.284284 31 32 33 34 35 31 C 0.000000 32 H 15.207854 0.000000 33 H 12.928812 4.153570 0.000000 34 H 11.964325 4.994226 3.572077 0.000000 35 H 13.280479 5.614155 7.027089 4.251233 0.000000 36 H 8.608952 6.639790 5.408614 4.507400 5.821528 37 H 6.581282 10.686170 7.341753 6.964657 10.052457 38 H 4.567735 12.459284 9.360127 8.835128 11.415569 39 H 2.664615 14.568422 11.695901 11.010602 13.124817 40 H 2.667203 13.149482 11.415268 10.275585 11.068276 41 H 4.584696 10.739304 8.978310 7.870137 8.950770 42 H 10.869886 4.577122 3.827890 4.524858 6.133985 43 H 10.791520 5.146400 2.780894 4.434263 7.180136 36 37 38 39 40 36 H 0.000000 37 H 5.523247 0.000000 38 H 6.589911 2.204810 0.000000 39 H 8.304151 4.648185 2.447511 0.000000 40 H 6.526461 6.310842 4.945002 4.290606 0.000000 41 H 4.100060 4.783135 4.286676 4.943769 2.473746 42 H 2.673122 7.055216 8.455034 10.365361 8.872140 43 H 3.378779 6.106326 7.748867 9.869320 9.142178 41 42 43 41 H 0.000000 42 H 6.512739 0.000000 43 H 6.771172 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356219 0.0584773 0.0557155 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708366526 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356244599 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= -0.000045 0.000026 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3197. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2051 648. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2672. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2148 1814. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000523 -0.000000135 -0.000000302 2 9 -0.000001739 0.000001569 0.000000680 3 9 0.000000288 -0.000000011 0.000000101 4 8 -0.000001160 0.000000040 -0.000000423 5 1 -0.000001232 0.000000359 -0.000000157 6 7 -0.000002101 -0.000000188 -0.000001019 7 7 -0.000001081 -0.000000346 -0.000000705 8 7 -0.000001191 -0.000000414 -0.000000845 9 7 0.000000611 -0.000000160 0.000000072 10 7 0.000003292 -0.000000418 0.000000916 11 6 -0.000001681 -0.000000220 -0.000000834 12 6 -0.000001783 -0.000000332 -0.000000961 13 6 -0.000000669 -0.000000531 -0.000000700 14 6 -0.000000620 0.000000009 -0.000000343 15 6 -0.000000657 0.000000303 0.000000126 16 6 -0.000001163 0.000000825 0.000000253 17 6 -0.000001218 0.000001218 0.000000568 18 6 -0.000000752 0.000001203 0.000000754 19 6 -0.000000281 0.000000857 0.000000545 20 6 -0.000000233 0.000000370 0.000000269 21 6 -0.000000056 -0.000000084 -0.000000110 22 6 0.000000011 -0.000000155 -0.000000060 23 6 0.000000019 -0.000000217 -0.000000203 24 6 0.000000630 -0.000000214 0.000000055 25 6 0.000001155 -0.000000248 0.000000223 26 6 0.000001182 -0.000000346 0.000000185 27 6 0.000001709 -0.000000376 0.000000357 28 6 0.000002268 -0.000000341 0.000000605 29 6 0.000002278 -0.000000260 0.000000662 30 6 0.000001720 -0.000000219 0.000000464 31 6 0.000002842 -0.000000383 0.000000766 32 1 -0.000001770 -0.000000117 -0.000000786 33 1 -0.000001959 -0.000000381 -0.000001096 34 1 -0.000001582 0.000000822 0.000000092 35 1 -0.000000763 0.000001539 0.000001046 36 1 0.000000365 -0.000000133 0.000000035 37 1 -0.000000110 -0.000000222 -0.000000249 38 1 0.000000757 -0.000000354 -0.000000007 39 1 0.000001734 -0.000000431 0.000000298 40 1 0.000002689 -0.000000238 0.000000836 41 1 0.000001714 -0.000000167 0.000000525 42 1 -0.000000237 -0.000000656 -0.000000656 43 1 -0.000000702 -0.000000818 -0.000000976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003292 RMS 0.000000947 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 0.000000017 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= -2.96D-11 DEPred=-5.97D-12 R= 4.95D+00 Trust test= 4.95D+00 RLast= 9.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-6.46467991D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003255 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91887 -0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 -0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 -0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 -0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 -0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 -0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 -0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85223 -0.00000 0.00000 -0.00000 -0.00000 -2.85223 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09302 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90182 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08543 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00001 -0.00001 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07765 -0.00000 0.00000 -0.00005 -0.00005 -3.07770 D80 0.06462 -0.00000 0.00000 -0.00005 -0.00005 0.06457 D81 0.07536 -0.00000 0.00000 -0.00005 -0.00005 0.07530 D82 -3.06556 -0.00000 0.00000 -0.00005 -0.00005 -3.06561 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00001 -0.00001 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 -0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-6.740065D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233982 5.336064 7.763116 2 9 0 -0.209405 7.358265 1.454109 3 9 0 3.029546 10.099841 4.840812 4 8 0 2.783138 5.893664 5.091164 5 1 0 1.838052 5.707568 5.036014 6 7 0 4.851968 6.240118 1.504166 7 7 0 4.808760 8.241241 2.550049 8 7 0 4.710840 7.232910 3.444441 9 7 0 1.916311 7.709220 8.767770 10 7 0 -0.156718 9.187811 15.911222 11 6 0 4.895023 7.593335 1.406763 12 6 0 4.725924 6.052028 2.801493 13 6 0 4.463372 7.507986 4.834620 14 6 0 2.973946 7.286569 5.178664 15 6 0 2.074388 8.054477 4.161653 16 6 0 1.282075 7.344779 3.260266 17 6 0 0.549350 8.050799 2.323644 18 6 0 0.525393 9.443958 2.303935 19 6 0 1.347031 10.131582 3.171369 20 6 0 2.119877 9.440128 4.055791 21 6 0 2.621986 7.813804 6.505054 22 6 0 2.249861 7.098282 7.625131 23 6 0 1.780215 5.496556 9.376804 24 6 0 1.658580 6.838349 9.749278 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069377 6.441027 12.146907 27 6 0 0.701793 6.917129 13.391352 28 6 0 0.532258 8.290733 13.584709 29 6 0 0.734620 9.179573 12.524850 30 6 0 1.101644 8.693342 11.284922 31 6 0 0.152068 8.786248 14.868938 32 1 0 4.999116 8.114564 0.469850 33 1 0 4.645947 5.110885 3.316837 34 1 0 1.267085 6.266241 3.226291 35 1 0 -0.180104 9.936442 1.642547 36 1 0 2.637967 8.887360 6.627330 37 1 0 1.614070 4.623521 9.985539 38 1 0 1.201861 5.376796 12.016260 39 1 0 0.546978 6.233938 14.213245 40 1 0 0.602814 10.240441 12.678933 41 1 0 1.259921 9.370020 10.458574 42 1 0 4.745250 8.537401 5.020324 43 1 0 5.057017 6.840067 5.455603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061374 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443751 4.555198 0.964812 0.000000 6 N 6.844386 5.183653 5.417739 4.155315 4.673462 7 N 6.499662 5.211785 3.444937 4.008931 4.628675 8 N 5.327645 5.309044 3.604982 2.867283 3.621144 9 N 2.596559 7.624401 4.730261 4.191070 4.235415 10 N 9.324326 14.572513 11.555868 11.686223 11.591435 11 C 7.251181 5.110056 4.642765 4.574249 5.106138 12 C 5.598221 5.280073 4.839556 3.007007 3.667634 13 C 4.273583 5.769325 2.962028 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408634 1.950346 15 C 4.515061 3.609878 2.357350 2.456711 2.515620 16 C 5.021625 2.342412 3.625211 2.776889 2.478477 17 C 6.308378 1.345883 4.084860 4.159592 3.808994 18 C 7.042494 2.369018 3.624460 5.046845 4.811230 19 C 6.698345 3.614244 2.370423 4.869083 4.825962 20 C 5.531783 4.065520 1.370758 3.753574 3.869401 21 C 2.805792 5.808299 2.856881 2.389977 2.684932 22 C 1.767684 6.648089 4.167697 2.855954 2.967693 23 C 1.683940 8.378165 6.582271 4.419306 4.346301 24 C 2.555932 8.518774 6.050613 4.884166 4.850333 25 C 3.983919 9.739919 7.053200 6.339976 6.281830 26 C 4.668498 10.807985 8.402869 7.281489 7.189828 27 C 6.043543 11.980094 9.415935 8.618155 8.518556 28 C 6.746621 12.188972 9.271735 9.107838 9.025411 29 C 6.300378 11.259203 8.072052 8.381724 8.327968 30 C 4.995661 10.007306 6.871798 7.002018 6.964625 31 C 8.168895 13.495460 10.515166 10.530642 10.440652 32 H 8.279961 5.354385 5.189011 5.585651 6.052752 33 H 5.063366 5.665237 5.461221 2.689059 3.346024 34 H 4.731057 2.552091 4.517681 2.432074 1.978185 35 H 8.028241 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142712 7.646037 5.189883 5.071797 38 H 4.376776 10.838677 8.782634 7.122116 7.016978 39 H 6.727283 12.830892 10.437953 9.398327 9.282538 40 H 7.132944 11.617371 8.206396 9.012354 8.971453 41 H 4.948444 9.342723 5.934936 6.573761 6.569014 42 H 4.906927 6.217463 2.327462 3.293060 4.057093 43 H 3.944130 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970966 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799755 14.336608 13 C 3.584748 2.424092 1.438577 4.690169 12.118505 14 C 4.257225 3.344781 2.455037 3.765490 11.340352 15 C 4.250775 3.179456 2.853111 4.621743 12.013104 16 C 4.128959 3.707501 3.435530 5.555869 12.865209 17 C 4.739476 4.269672 4.386699 6.596365 13.653338 18 C 5.442746 4.455821 4.869031 6.835579 13.626781 19 C 5.496149 3.992868 4.448829 6.124674 12.862964 20 C 4.920893 3.306763 3.458128 5.023966 12.074676 21 C 5.697209 4.539466 3.750746 2.372510 9.903792 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483336 7.956757 6.840791 2.298984 7.750851 24 C 8.862137 7.982521 7.015906 1.337236 6.839945 25 C 10.280803 9.280531 8.375349 2.432201 5.372172 26 C 11.296738 10.455785 9.466796 3.707313 4.818527 27 C 12.609024 11.668518 10.729082 4.845613 3.498969 28 C 12.992477 11.834469 11.018375 5.045460 2.586909 29 C 12.126352 10.815532 10.102160 4.204043 3.501724 30 C 10.758552 9.499744 8.753988 2.822806 4.819816 31 C 14.394060 13.180927 12.398160 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314732 33 H 2.145550 3.227011 2.126848 6.626835 14.082097 34 H 3.977158 4.111130 3.583503 5.762958 13.094666 35 H 6.245295 5.346590 5.871732 7.753985 14.288320 36 H 6.177095 4.664122 4.143041 2.547604 9.700061 37 H 9.221228 8.864562 7.693169 3.331043 7.686492 38 H 11.161215 10.527294 9.446384 4.062429 5.616075 39 H 13.418408 12.578641 11.588910 5.805577 3.479034 40 H 12.606876 11.148143 10.544997 4.840408 3.483190 41 H 10.143003 8.741463 8.103958 2.459252 5.636616 42 H 4.201460 2.488775 2.046042 4.767823 11.960936 43 H 4.001980 3.235301 2.078205 4.646495 11.917001 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068249 3.706990 3.553291 2.558529 1.394249 17 C 4.464842 4.654804 4.681796 3.822807 2.388312 18 C 4.829430 5.421920 5.065573 4.349001 2.789473 19 C 4.705824 5.310037 4.400141 3.843200 2.413313 20 C 4.257867 4.454657 3.135557 2.574508 1.390433 21 C 5.586401 4.609422 2.504910 1.470089 2.418535 22 C 6.775696 5.522048 3.585309 2.558310 3.597329 23 C 8.810226 7.226373 5.645938 4.717364 5.816124 24 C 8.980096 7.635352 5.698169 4.777196 5.733534 25 C 10.333737 9.060111 7.016696 6.142638 7.003921 26 C 11.459235 10.042829 8.131859 7.273151 8.208382 27 C 12.714984 11.361652 9.365695 8.529209 9.400262 28 C 12.954631 11.784582 9.624470 8.810890 9.551334 29 C 11.976517 10.966116 8.708469 7.909772 8.544231 30 C 10.638505 9.595859 7.369714 6.539948 7.217711 31 C 14.323017 13.191639 10.995855 10.203599 10.903061 32 H 1.077182 3.124939 4.439164 5.192284 4.710314 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270105 3.491405 3.787466 2.786791 2.173575 35 H 5.594877 6.364035 6.135845 5.428994 3.869163 36 H 5.832934 5.199586 2.906645 2.184959 2.662870 37 H 9.652971 7.958315 6.555198 5.661019 6.775027 38 H 11.450499 9.888725 8.170396 7.317120 8.344227 39 H 13.592625 12.154208 10.243044 9.413919 10.328690 40 H 12.348767 11.493766 9.159883 8.402480 8.915606 41 H 9.914931 9.036212 6.734844 5.929258 6.484229 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541750 4.672919 4.970161 4.255709 2.982604 22 C 4.477657 5.648432 6.065567 5.463699 4.270986 23 C 6.409065 7.601727 8.196465 7.757483 6.631765 24 C 6.519624 7.605292 7.969093 7.362835 6.276770 25 C 7.820442 8.817034 9.060649 8.394184 7.386406 26 C 8.935009 9.967863 10.305222 9.708634 8.692773 27 C 10.156698 11.126662 11.373073 10.732991 9.773903 28 C 10.394767 11.263635 11.339570 10.606142 9.728408 29 C 9.460375 10.265138 10.226474 9.421729 8.585556 30 C 8.139182 9.001245 9.030704 8.243695 7.338585 31 C 11.752277 12.573111 12.587742 11.835159 11.010176 32 H 4.711198 4.820896 5.014515 4.970342 4.786033 33 H 4.038455 5.139225 6.064690 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893363 2.680818 37 H 7.262559 8.460762 9.133940 8.766012 7.656204 38 H 8.974788 10.075856 10.551240 10.042966 8.984569 39 H 11.033680 12.027619 12.334357 11.736897 10.766965 40 H 9.877122 10.584395 10.405814 9.537268 8.792073 41 H 7.477816 8.271780 8.187987 7.327409 6.460655 42 H 4.063709 5.011431 5.099785 4.184249 2.939017 43 H 4.395956 5.620863 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719320 3.011774 2.500730 1.397178 27 C 7.205017 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253065 2.785265 29 C 6.454876 5.534887 4.956619 3.746843 2.414286 30 C 5.092364 4.154118 3.784285 2.471717 1.397916 31 C 8.775004 7.728046 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825942 9.944631 11.274392 33 H 4.644020 5.315296 6.714490 7.299643 8.749061 34 H 3.870529 4.583441 6.219689 6.559720 7.924873 35 H 6.000106 7.053452 9.130946 8.871191 9.900860 36 H 1.080614 2.084953 4.448921 3.860596 4.914488 37 H 4.827793 3.478534 1.077196 2.227838 2.931297 38 H 6.191055 4.831546 2.704729 2.735679 2.158688 39 H 8.137435 6.859311 5.045370 4.639825 3.394118 40 H 6.934148 6.174694 5.898709 4.612131 3.394926 41 H 4.461766 3.764196 4.055201 2.659209 2.141463 42 H 2.690031 3.883690 6.084168 5.897230 7.090288 43 H 2.824692 3.557197 5.283774 5.475858 6.797074 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422923 1.397959 0.000000 30 C 2.411842 2.784216 2.403189 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447207 3.708840 32 H 12.433713 13.669896 13.855807 12.831336 11.510476 33 H 9.619317 10.968807 11.509261 10.800010 9.427963 34 H 8.924518 10.201553 10.579952 9.758802 8.417822 35 H 11.140947 12.162583 12.076053 10.946875 9.806303 36 H 6.237847 7.306338 7.293497 6.203939 4.908268 37 H 2.876027 4.206239 5.250980 5.289531 4.302839 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288245 9.436575 9.547715 8.533197 7.248819 43 H 7.799618 9.052625 9.415957 8.609916 7.284269 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928816 4.153570 0.000000 34 H 11.964319 4.994229 3.572080 0.000000 35 H 13.280463 5.614159 7.027091 4.251232 0.000000 36 H 8.608950 6.639789 5.408614 4.507399 5.821526 37 H 6.581287 10.686171 7.341757 6.964651 10.052448 38 H 4.567735 12.459298 9.360150 8.835096 11.415521 39 H 2.664615 14.568432 11.695919 11.010575 13.124772 40 H 2.667203 13.149469 11.415258 10.275600 11.068297 41 H 4.584696 10.739290 8.978297 7.870160 8.950801 42 H 10.869887 4.577122 3.827890 4.524860 6.133987 43 H 10.791525 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589918 2.204806 0.000000 39 H 8.304155 4.648186 2.447511 0.000000 40 H 6.526452 6.310848 4.945001 4.290606 0.000000 41 H 4.100049 4.783141 4.286676 4.943769 2.473745 42 H 2.673122 7.055219 8.455067 10.365386 8.872114 43 H 3.378780 6.106331 7.748910 9.869353 9.142153 41 42 43 41 H 0.000000 42 H 6.512706 0.000000 43 H 6.771139 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356215 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709345661 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357223753 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2047 1763. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2364 1507. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 A.U. after 6 cycles NFock= 6 Conv=0.10D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000549 -0.000000146 -0.000000339 2 9 -0.000001732 0.000001592 0.000000697 3 9 0.000000266 0.000000005 0.000000098 4 8 -0.000001129 0.000000034 -0.000000413 5 1 -0.000001237 0.000000375 -0.000000162 6 7 -0.000002127 -0.000000216 -0.000000984 7 7 -0.000001106 -0.000000329 -0.000000720 8 7 -0.000001160 -0.000000423 -0.000000794 9 7 0.000000601 -0.000000179 0.000000106 10 7 0.000003298 -0.000000421 0.000000909 11 6 -0.000001652 -0.000000202 -0.000000822 12 6 -0.000001789 -0.000000343 -0.000001015 13 6 -0.000000656 -0.000000522 -0.000000719 14 6 -0.000000639 -0.000000081 -0.000000246 15 6 -0.000000677 0.000000448 0.000000067 16 6 -0.000001214 0.000000803 0.000000223 17 6 -0.000001233 0.000001201 0.000000542 18 6 -0.000000744 0.000001188 0.000000745 19 6 -0.000000236 0.000000789 0.000000603 20 6 -0.000000223 0.000000391 0.000000249 21 6 -0.000000030 -0.000000140 -0.000000111 22 6 0.000000074 -0.000000103 -0.000000107 23 6 0.000000011 -0.000000194 -0.000000148 24 6 0.000000568 -0.000000208 0.000000027 25 6 0.000001185 -0.000000265 0.000000251 26 6 0.000001186 -0.000000321 0.000000154 27 6 0.000001750 -0.000000401 0.000000340 28 6 0.000002278 -0.000000350 0.000000567 29 6 0.000002257 -0.000000250 0.000000616 30 6 0.000001721 -0.000000237 0.000000466 31 6 0.000002808 -0.000000353 0.000000850 32 1 -0.000001767 -0.000000115 -0.000000789 33 1 -0.000001963 -0.000000386 -0.000001087 34 1 -0.000001583 0.000000823 0.000000090 35 1 -0.000000772 0.000001547 0.000001028 36 1 0.000000377 -0.000000120 0.000000034 37 1 -0.000000108 -0.000000225 -0.000000233 38 1 0.000000781 -0.000000364 -0.000000014 39 1 0.000001738 -0.000000432 0.000000317 40 1 0.000002677 -0.000000234 0.000000843 41 1 0.000001694 -0.000000169 0.000000516 42 1 -0.000000240 -0.000000644 -0.000000649 43 1 -0.000000704 -0.000000820 -0.000000984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003298 RMS 0.000000947 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 0.000000012 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= 2.82D-11 DEPred=-6.74D-12 R=-4.18D+00 Trust test=-4.18D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-2.69608228D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 -0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 -0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 0.00000 0.00000 2.91887 R19 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 -0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 -0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 -0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 -0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 -0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 -0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 -0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 -0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 -0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 -0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 -0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 -0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 -0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 -0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 -0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 -0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 -0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13432 D5 -2.85223 0.00000 0.00000 0.00000 0.00000 -2.85223 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90183 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 -0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00000 0.00000 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07770 0.00000 0.00000 0.00003 0.00003 -3.07767 D80 0.06457 0.00000 0.00000 0.00003 0.00003 0.06460 D81 0.07530 0.00000 0.00000 0.00003 0.00003 0.07534 D82 -3.06561 0.00000 0.00000 0.00003 0.00003 -3.06558 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 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=-2.579632D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233970 5.336064 7.763114 2 9 0 -0.209400 7.358280 1.454101 3 9 0 3.029554 10.099841 4.840814 4 8 0 2.783128 5.893664 5.091163 5 1 0 1.838041 5.707572 5.036011 6 7 0 4.851965 6.240110 1.504169 7 7 0 4.808765 8.241233 2.550051 8 7 0 4.710839 7.232903 3.444444 9 7 0 1.916309 7.709221 8.767770 10 7 0 -0.156712 9.187808 15.911226 11 6 0 4.895026 7.593327 1.406766 12 6 0 4.725919 6.052021 2.801496 13 6 0 4.463369 7.507979 4.834622 14 6 0 2.973942 7.286568 5.178664 15 6 0 2.074389 8.054481 4.161651 16 6 0 1.282075 7.344786 3.260262 17 6 0 0.549356 8.050810 2.323638 18 6 0 0.525404 9.443969 2.303930 19 6 0 1.347043 10.131590 3.171367 20 6 0 2.119884 9.440132 4.055791 21 6 0 2.621983 7.813804 6.505053 22 6 0 2.249855 7.098283 7.625130 23 6 0 1.780205 5.496557 9.376803 24 6 0 1.658575 6.838349 9.749277 25 6 0 1.271826 7.320941 11.080665 26 6 0 1.069412 6.441030 12.146916 27 6 0 0.701830 6.917130 13.391362 28 6 0 0.532260 8.290731 13.584712 29 6 0 0.734587 9.179569 12.524843 30 6 0 1.101609 8.693340 11.284915 31 6 0 0.152072 8.786246 14.868941 32 1 0 4.999124 8.114555 0.469853 33 1 0 4.645936 5.110878 3.316839 34 1 0 1.267081 6.266249 3.226286 35 1 0 -0.180088 9.936457 1.642540 36 1 0 2.637968 8.887359 6.627331 37 1 0 1.614055 4.623522 9.985537 38 1 0 1.201924 5.376801 12.016275 39 1 0 0.547043 6.233941 14.213262 40 1 0 0.602754 10.240435 12.678920 41 1 0 1.259859 9.370015 10.458560 42 1 0 4.745251 8.537394 5.020326 43 1 0 5.057011 6.840057 5.455606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061378 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780624 4.443751 4.555198 0.964812 0.000000 6 N 6.844384 5.183650 5.417741 4.155315 4.673461 7 N 6.499661 5.211783 3.444940 4.008931 4.628675 8 N 5.327643 5.309042 3.604984 2.867283 3.621144 9 N 2.596559 7.624405 4.730260 4.191070 4.235417 10 N 9.324325 14.572523 11.555869 11.686223 11.591436 11 C 7.251180 5.110054 4.642768 4.574248 5.106138 12 C 5.598219 5.280071 4.839558 3.007006 3.667634 13 C 4.273581 5.769324 2.962029 2.344149 3.189729 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515062 3.609878 2.357350 2.456711 2.515620 16 C 5.021628 2.342412 3.625211 2.776889 2.478478 17 C 6.308381 1.345883 4.084861 4.159593 3.808994 18 C 7.042497 2.369018 3.624460 5.046846 4.811231 19 C 6.698347 3.614244 2.370423 4.869083 4.825962 20 C 5.531784 4.065520 1.370758 3.753574 3.869401 21 C 2.805792 5.808300 2.856881 2.389977 2.684933 22 C 1.767684 6.648092 4.167697 2.855954 2.967693 23 C 1.683940 8.378171 6.582271 4.419305 4.346303 24 C 2.555932 8.518779 6.050613 4.884166 4.850335 25 C 3.983919 9.739926 7.053200 6.339976 6.281832 26 C 4.668497 10.808006 8.402867 7.281489 7.189835 27 C 6.043543 11.980115 9.415934 8.618155 8.518562 28 C 6.746620 12.188980 9.271736 9.107838 9.025412 29 C 6.300377 11.259198 8.072055 8.381724 8.327964 30 C 4.995661 10.007299 6.871801 7.002018 6.964621 31 C 8.168894 13.495468 10.515168 10.530642 10.440653 32 H 8.279960 5.354382 5.189014 5.585651 6.052752 33 H 5.063364 5.665236 5.461222 2.689058 3.346023 34 H 4.731059 2.552091 4.517681 2.432074 1.978185 35 H 8.028245 2.585220 4.534033 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142718 7.646036 5.189883 5.071799 38 H 4.376775 10.838709 8.782629 7.122116 7.016990 39 H 6.727282 12.830921 10.437951 9.398327 9.282547 40 H 7.132943 11.617357 8.206402 9.012353 8.971446 41 H 4.948443 9.342702 5.934941 6.573760 6.569005 42 H 4.906926 6.217462 2.327463 3.293060 4.057093 43 H 3.944128 6.634431 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799754 14.336606 13 C 3.584748 2.424092 1.438577 4.690168 12.118504 14 C 4.257224 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621745 12.013107 16 C 4.128957 3.707500 3.435529 5.555872 12.865214 17 C 4.739474 4.269671 4.386698 6.596369 13.653346 18 C 5.442744 4.455819 4.869030 6.835583 13.626790 19 C 5.496148 3.992868 4.448829 6.124677 12.862971 20 C 4.920893 3.306764 3.458129 5.023967 12.074680 21 C 5.697208 4.539466 3.750746 2.372510 9.903793 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483334 7.956756 6.840789 2.298984 7.750850 24 C 8.862135 7.982520 7.015904 1.337236 6.839944 25 C 10.280802 9.280531 8.375347 2.432201 5.372172 26 C 11.296732 10.455778 9.466788 3.707312 4.818527 27 C 12.609019 11.668512 10.729075 4.845613 3.498969 28 C 12.992475 11.834469 11.018373 5.045460 2.586909 29 C 12.126355 10.815538 10.102165 4.204044 3.501724 30 C 10.758555 9.499750 8.753994 2.822807 4.819816 31 C 14.394059 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314733 33 H 2.145550 3.227011 2.126848 6.626833 14.082095 34 H 3.977156 4.111129 3.583501 5.762961 13.094671 35 H 6.245293 5.346589 5.871731 7.753990 14.288332 36 H 6.177095 4.664123 4.143041 2.547604 9.700063 37 H 9.221227 8.864561 7.693168 3.331043 7.686489 38 H 11.161204 10.527282 9.446369 4.062426 5.616076 39 H 13.418400 12.578632 11.588898 5.805576 3.479034 40 H 12.606882 11.148153 10.545007 4.840410 3.483190 41 H 10.143011 8.741475 8.103971 2.459255 5.636616 42 H 4.201460 2.488775 2.046042 4.767822 11.960936 43 H 4.001980 3.235300 2.078205 4.646492 11.916997 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068247 3.706989 3.553290 2.558529 1.394249 17 C 4.464840 4.654802 4.681795 3.822807 2.388312 18 C 4.829428 5.421919 5.065573 4.349001 2.789473 19 C 4.705824 5.310036 4.400141 3.843200 2.413313 20 C 4.257868 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522047 3.585307 2.558310 3.597330 23 C 8.810224 7.226371 5.645936 4.717364 5.816126 24 C 8.980095 7.635350 5.698167 4.777196 5.733536 25 C 10.333736 9.060108 7.016694 6.142638 7.003923 26 C 11.459229 10.042820 8.131849 7.273150 8.208389 27 C 12.714979 11.361645 9.365686 8.529208 9.400268 28 C 12.954631 11.784580 9.624468 8.810891 9.551337 29 C 11.976522 10.966119 8.708475 7.909774 8.544230 30 C 10.638509 9.595863 7.369721 6.539950 7.217709 31 C 14.323017 13.191637 10.995854 10.203600 10.903065 32 H 1.077182 3.124939 4.439164 5.192284 4.710314 33 H 3.142129 1.075976 2.843078 3.315959 3.998920 34 H 4.270103 3.491403 3.787466 2.786791 2.173575 35 H 5.594875 6.364033 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906644 2.184959 2.662871 37 H 9.652970 7.958313 6.555197 5.661019 6.775030 38 H 11.450488 9.888712 8.170378 7.317116 8.344236 39 H 13.592617 12.154197 10.243030 9.413917 10.328699 40 H 12.348775 11.493773 9.159895 8.402482 8.915603 41 H 9.914940 9.036221 6.734859 5.929261 6.484223 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672921 4.970163 4.255710 2.982605 22 C 4.477659 5.648435 6.065570 5.463701 4.270987 23 C 6.409069 7.601732 8.196470 7.757487 6.631767 24 C 6.519628 7.605297 7.969098 7.362839 6.276772 25 C 7.820447 8.817040 9.060655 8.394189 7.386409 26 C 8.935022 9.967880 10.305239 9.708645 8.692779 27 C 10.156710 11.126679 11.373090 10.733003 9.773909 28 C 10.394773 11.263642 11.339578 10.606148 9.728412 29 C 9.460372 10.265135 10.226472 9.421728 8.585557 30 C 8.139178 9.001239 9.030700 8.243693 7.338584 31 C 11.752282 12.573119 12.587751 11.835166 11.010180 32 H 4.711197 4.820894 5.014513 4.970342 4.786034 33 H 4.038454 5.139224 6.064689 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262562 8.460767 9.133945 8.766015 7.656205 38 H 8.974807 10.075881 10.551264 10.042982 8.984577 39 H 11.033697 12.027642 12.334380 11.736912 10.766973 40 H 9.877114 10.584384 10.405804 9.537263 8.792072 41 H 7.477803 8.271764 8.187972 7.327400 6.460651 42 H 4.063708 5.011430 5.099784 4.184248 2.939017 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010457 4.719319 3.011774 2.500729 1.397178 27 C 7.205016 5.973159 4.392904 3.766477 2.413976 28 C 7.397024 6.315748 5.203006 4.253064 2.785264 29 C 6.454878 5.534888 4.956617 3.746843 2.414286 30 C 5.092367 4.154119 3.784284 2.471717 1.397916 31 C 8.775005 7.728047 6.605789 5.681092 4.213312 32 H 6.493450 7.732352 9.825941 9.944630 11.274392 33 H 4.644019 5.315295 6.714487 7.299640 8.749058 34 H 3.870530 4.583443 6.219693 6.559724 7.924877 35 H 6.000108 7.053455 9.130952 8.871197 9.900868 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478534 1.077196 2.227838 2.931296 38 H 6.191051 4.831544 2.704730 2.735678 2.158687 39 H 8.137433 6.859310 5.045370 4.639825 3.394118 40 H 6.934151 6.174695 5.898708 4.612131 3.394926 41 H 4.461770 3.764198 4.055199 2.659209 2.141463 42 H 2.690030 3.883689 6.084166 5.897228 7.090286 43 H 2.824691 3.557195 5.283771 5.475854 6.797070 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433709 13.669892 13.855808 12.831341 11.510481 33 H 9.619308 10.968799 11.509258 10.800012 9.427965 34 H 8.924531 10.201565 10.579956 9.758799 8.417818 35 H 11.140968 12.162604 12.076064 10.946873 9.806298 36 H 6.237845 7.306336 7.293498 6.203942 4.908272 37 H 2.876026 4.206238 5.250977 5.289528 4.302836 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288233 9.436564 9.547713 8.533205 7.248829 43 H 7.799602 9.052611 9.415953 8.609923 7.284277 31 32 33 34 35 31 C 0.000000 32 H 15.207853 0.000000 33 H 12.928813 4.153570 0.000000 34 H 11.964324 4.994227 3.572078 0.000000 35 H 13.280474 5.614156 7.027090 4.251232 0.000000 36 H 8.608951 6.639790 5.408614 4.507400 5.821527 37 H 6.581284 10.686170 7.341754 6.964655 10.052453 38 H 4.567735 12.459289 9.360135 8.835116 11.415550 39 H 2.664615 14.568425 11.695907 11.010592 13.124800 40 H 2.667203 13.149477 11.415264 10.275592 11.068285 41 H 4.584696 10.739299 8.978305 7.870147 8.950783 42 H 10.869886 4.577122 3.827890 4.524859 6.133986 43 H 10.791521 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589914 2.204808 0.000000 39 H 8.304152 4.648185 2.447511 0.000000 40 H 6.526457 6.310844 4.945002 4.290606 0.000000 41 H 4.100056 4.783137 4.286676 4.943769 2.473746 42 H 2.673122 7.055217 8.455046 10.365371 8.872130 43 H 3.378779 6.106328 7.748883 9.869332 9.142168 41 42 43 41 H 0.000000 42 H 6.512726 0.000000 43 H 6.771159 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356218 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708567613 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356445696 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1979. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2910 548. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1979. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2464 1716. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000525 -0.000000148 -0.000000323 2 9 -0.000001736 0.000001576 0.000000684 3 9 0.000000242 -0.000000042 0.000000064 4 8 -0.000001162 0.000000021 -0.000000427 5 1 -0.000001224 0.000000372 -0.000000157 6 7 -0.000002106 -0.000000203 -0.000001002 7 7 -0.000001083 -0.000000329 -0.000000712 8 7 -0.000001187 -0.000000423 -0.000000833 9 7 0.000000603 -0.000000179 0.000000101 10 7 0.000003291 -0.000000416 0.000000923 11 6 -0.000001678 -0.000000211 -0.000000830 12 6 -0.000001785 -0.000000342 -0.000000981 13 6 -0.000000657 -0.000000522 -0.000000706 14 6 -0.000000626 -0.000000043 -0.000000298 15 6 -0.000000659 0.000000402 0.000000109 16 6 -0.000001187 0.000000809 0.000000231 17 6 -0.000001236 0.000001171 0.000000553 18 6 -0.000000751 0.000001208 0.000000745 19 6 -0.000000223 0.000000830 0.000000611 20 6 -0.000000200 0.000000416 0.000000284 21 6 -0.000000053 -0.000000086 -0.000000105 22 6 0.000000026 -0.000000132 -0.000000084 23 6 0.000000014 -0.000000191 -0.000000180 24 6 0.000000619 -0.000000208 0.000000061 25 6 0.000001160 -0.000000257 0.000000222 26 6 0.000001188 -0.000000326 0.000000166 27 6 0.000001723 -0.000000392 0.000000347 28 6 0.000002276 -0.000000343 0.000000575 29 6 0.000002273 -0.000000255 0.000000642 30 6 0.000001714 -0.000000239 0.000000475 31 6 0.000002833 -0.000000375 0.000000790 32 1 -0.000001769 -0.000000116 -0.000000788 33 1 -0.000001961 -0.000000378 -0.000001095 34 1 -0.000001581 0.000000813 0.000000092 35 1 -0.000000777 0.000001549 0.000001028 36 1 0.000000368 -0.000000132 0.000000033 37 1 -0.000000111 -0.000000223 -0.000000249 38 1 0.000000763 -0.000000354 -0.000000004 39 1 0.000001736 -0.000000429 0.000000307 40 1 0.000002684 -0.000000240 0.000000840 41 1 0.000001708 -0.000000166 0.000000524 42 1 -0.000000239 -0.000000650 -0.000000656 43 1 -0.000000705 -0.000000818 -0.000000977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003291 RMS 0.000000947 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 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= 2.27D-12 DEPred=-2.58D-12 R=-8.81D-01 Trust test=-8.81D-01 RLast= 6.56D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-1.06969618D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001269 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 -0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91887 0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 -0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 -0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 -0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 -0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 -0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 -0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 -0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 -0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 -0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 -0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 -0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 -0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 -0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 -0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 -0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 -0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13432 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85223 0.00000 0.00000 -0.00000 -0.00000 -2.85223 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09301 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90183 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 -0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00000 -0.00000 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07767 -0.00000 0.00000 -0.00002 -0.00002 -3.07769 D80 0.06460 -0.00000 0.00000 -0.00002 -0.00002 0.06458 D81 0.07534 -0.00000 0.00000 -0.00002 -0.00002 0.07531 D82 -3.06558 -0.00000 0.00000 -0.00002 -0.00002 -3.06560 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00000 -0.00000 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 -0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 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=-1.035887D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233978 5.336064 7.763115 2 9 0 -0.209403 7.358271 1.454106 3 9 0 3.029549 10.099841 4.840813 4 8 0 2.783135 5.893664 5.091164 5 1 0 1.838048 5.707570 5.036013 6 7 0 4.851967 6.240115 1.504167 7 7 0 4.808762 8.241238 2.550050 8 7 0 4.710840 7.232907 3.444442 9 7 0 1.916310 7.709221 8.767770 10 7 0 -0.156716 9.187810 15.911224 11 6 0 4.895024 7.593332 1.406764 12 6 0 4.725922 6.052026 2.801494 13 6 0 4.463371 7.507983 4.834621 14 6 0 2.973945 7.286569 5.178664 15 6 0 2.074389 8.054478 4.161652 16 6 0 1.282075 7.344781 3.260264 17 6 0 0.549352 8.050803 2.323642 18 6 0 0.525397 9.443962 2.303933 19 6 0 1.347035 10.131585 3.171368 20 6 0 2.119879 9.440129 4.055791 21 6 0 2.621985 7.813804 6.505054 22 6 0 2.249858 7.098283 7.625130 23 6 0 1.780211 5.496557 9.376804 24 6 0 1.658578 6.838349 9.749277 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069390 6.441028 12.146910 27 6 0 0.701806 6.917129 13.391356 28 6 0 0.532259 8.290732 13.584710 29 6 0 0.734608 9.179572 12.524847 30 6 0 1.101631 8.693341 11.284920 31 6 0 0.152069 8.786247 14.868939 32 1 0 4.999119 8.114560 0.469851 33 1 0 4.645943 5.110883 3.316837 34 1 0 1.267083 6.266244 3.226289 35 1 0 -0.180098 9.936447 1.642544 36 1 0 2.637967 8.887359 6.627330 37 1 0 1.614064 4.623522 9.985538 38 1 0 1.201884 5.376798 12.016265 39 1 0 0.547001 6.233939 14.213251 40 1 0 0.602792 10.240439 12.678928 41 1 0 1.259899 9.370018 10.458569 42 1 0 4.745250 8.537399 5.020325 43 1 0 5.057015 6.840063 5.455604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061376 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443751 4.555198 0.964812 0.000000 6 N 6.844385 5.183652 5.417740 4.155315 4.673462 7 N 6.499661 5.211785 3.444938 4.008931 4.628675 8 N 5.327644 5.309043 3.604982 2.867283 3.621144 9 N 2.596559 7.624402 4.730261 4.191070 4.235416 10 N 9.324325 14.572517 11.555868 11.686223 11.591435 11 C 7.251181 5.110055 4.642766 4.574248 5.106138 12 C 5.598220 5.280072 4.839557 3.007006 3.667634 13 C 4.273582 5.769325 2.962028 2.344149 3.189728 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515061 3.609878 2.357350 2.456711 2.515620 16 C 5.021626 2.342412 3.625211 2.776889 2.478477 17 C 6.308379 1.345883 4.084861 4.159593 3.808994 18 C 7.042496 2.369018 3.624460 5.046845 4.811230 19 C 6.698346 3.614244 2.370423 4.869083 4.825962 20 C 5.531783 4.065520 1.370758 3.753574 3.869401 21 C 2.805791 5.808299 2.856881 2.389977 2.684933 22 C 1.767684 6.648090 4.167697 2.855954 2.967693 23 C 1.683940 8.378167 6.582271 4.419306 4.346302 24 C 2.555932 8.518776 6.050613 4.884166 4.850334 25 C 3.983919 9.739922 7.053200 6.339976 6.281831 26 C 4.668498 10.807992 8.402868 7.281489 7.189830 27 C 6.043543 11.980102 9.415935 8.618155 8.518558 28 C 6.746620 12.188975 9.271736 9.107838 9.025411 29 C 6.300378 11.259201 8.072053 8.381724 8.327966 30 C 4.995661 10.007303 6.871799 7.002018 6.964624 31 C 8.168895 13.495463 10.515167 10.530642 10.440652 32 H 8.279960 5.354384 5.189012 5.585651 6.052752 33 H 5.063365 5.665237 5.461221 2.689059 3.346024 34 H 4.731058 2.552091 4.517681 2.432074 1.978185 35 H 8.028242 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142714 7.646037 5.189883 5.071798 38 H 4.376776 10.838689 8.782632 7.122116 7.016983 39 H 6.727282 12.830902 10.437952 9.398327 9.282541 40 H 7.132944 11.617366 8.206398 9.012354 8.971450 41 H 4.948443 9.342715 5.934938 6.573760 6.569011 42 H 4.906927 6.217463 2.327462 3.293060 4.057093 43 H 3.944129 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799755 14.336607 13 C 3.584748 2.424092 1.438577 4.690168 12.118505 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621744 12.013105 16 C 4.128959 3.707500 3.435530 5.555870 12.865211 17 C 4.739476 4.269672 4.386699 6.596366 13.653341 18 C 5.442745 4.455820 4.869030 6.835581 13.626785 19 C 5.496149 3.992868 4.448829 6.124675 12.862967 20 C 4.920893 3.306764 3.458128 5.023966 12.074678 21 C 5.697209 4.539466 3.750746 2.372510 9.903793 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483335 7.956756 6.840790 2.298984 7.750850 24 C 8.862136 7.982521 7.015905 1.337236 6.839945 25 C 10.280803 9.280531 8.375348 2.432201 5.372172 26 C 11.296735 10.455782 9.466793 3.707313 4.818527 27 C 12.609022 11.668516 10.729080 4.845613 3.498969 28 C 12.992476 11.834469 11.018374 5.045460 2.586909 29 C 12.126354 10.815535 10.102162 4.204043 3.501724 30 C 10.758553 9.499746 8.753990 2.822806 4.819816 31 C 14.394060 13.180927 12.398160 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314732 33 H 2.145550 3.227011 2.126848 6.626834 14.082096 34 H 3.977157 4.111130 3.583502 5.762959 13.094668 35 H 6.245294 5.346589 5.871732 7.753987 14.288325 36 H 6.177095 4.664122 4.143041 2.547604 9.700062 37 H 9.221228 8.864562 7.693169 3.331043 7.686491 38 H 11.161211 10.527290 9.446378 4.062428 5.616076 39 H 13.418405 12.578637 11.588906 5.805577 3.479034 40 H 12.606878 11.148146 10.545000 4.840408 3.483190 41 H 10.143006 8.741467 8.103963 2.459253 5.636616 42 H 4.201460 2.488775 2.046042 4.767822 11.960936 43 H 4.001980 3.235301 2.078205 4.646494 11.916999 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706990 3.553291 2.558529 1.394249 17 C 4.464841 4.654803 4.681796 3.822807 2.388312 18 C 4.829429 5.421920 5.065573 4.349001 2.789473 19 C 4.705824 5.310037 4.400141 3.843200 2.413313 20 C 4.257867 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522048 3.585308 2.558310 3.597329 23 C 8.810225 7.226372 5.645937 4.717364 5.816125 24 C 8.980095 7.635352 5.698168 4.777196 5.733535 25 C 10.333737 9.060110 7.016695 6.142638 7.003922 26 C 11.459233 10.042825 8.131855 7.273151 8.208385 27 C 12.714982 11.361649 9.365692 8.529209 9.400264 28 C 12.954631 11.784582 9.624469 8.810891 9.551335 29 C 11.976519 10.966117 8.708471 7.909773 8.544230 30 C 10.638506 9.595861 7.369717 6.539949 7.217710 31 C 14.323017 13.191638 10.995854 10.203600 10.903063 32 H 1.077182 3.124939 4.439164 5.192284 4.710314 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270104 3.491405 3.787466 2.786791 2.173575 35 H 5.594876 6.364034 6.135845 5.428995 3.869163 36 H 5.832935 5.199586 2.906644 2.184959 2.662870 37 H 9.652970 7.958314 6.555197 5.661019 6.775028 38 H 11.450495 9.888720 8.170390 7.317118 8.344230 39 H 13.592622 12.154204 10.243039 9.413918 10.328694 40 H 12.348770 11.493768 9.159888 8.402481 8.915605 41 H 9.914935 9.036215 6.734850 5.929259 6.484227 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672920 4.970162 4.255710 2.982605 22 C 4.477658 5.648433 6.065568 5.463700 4.270987 23 C 6.409066 7.601729 8.196467 7.757485 6.631766 24 C 6.519626 7.605294 7.969095 7.362836 6.276771 25 C 7.820444 8.817036 9.060651 8.394186 7.386407 26 C 8.935014 9.967869 10.305228 9.708638 8.692775 27 C 10.156703 11.126669 11.373080 10.732996 9.773906 28 C 10.394769 11.263637 11.339573 10.606145 9.728410 29 C 9.460374 10.265137 10.226473 9.421729 8.585557 30 C 8.139181 9.001243 9.030703 8.243694 7.338585 31 C 11.752279 12.573114 12.587745 11.835161 11.010177 32 H 4.711197 4.820895 5.014514 4.970342 4.786033 33 H 4.038455 5.139225 6.064689 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856323 4.844019 3.893364 2.680818 37 H 7.262560 8.460764 9.133942 8.766013 7.656204 38 H 8.974795 10.075865 10.551249 10.042972 8.984572 39 H 11.033686 12.027627 12.334365 11.736903 10.766968 40 H 9.877119 10.584391 10.405811 9.537267 8.792073 41 H 7.477812 8.271774 8.187982 7.327406 6.460654 42 H 4.063709 5.011430 5.099784 4.184248 2.939017 43 H 4.395956 5.620863 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010458 4.719320 3.011774 2.500730 1.397178 27 C 7.205017 5.973160 4.392904 3.766477 2.413976 28 C 7.397023 6.315748 5.203007 4.253064 2.785264 29 C 6.454876 5.534887 4.956618 3.746843 2.414286 30 C 5.092365 4.154118 3.784285 2.471717 1.397916 31 C 8.775005 7.728047 6.605790 5.681092 4.213312 32 H 6.493450 7.732352 9.825941 9.944631 11.274392 33 H 4.644019 5.315296 6.714489 7.299642 8.749059 34 H 3.870529 4.583442 6.219690 6.559722 7.924874 35 H 6.000107 7.053453 9.130948 8.871193 9.900863 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478534 1.077196 2.227838 2.931297 38 H 6.191054 4.831545 2.704729 2.735678 2.158688 39 H 8.137435 6.859311 5.045370 4.639825 3.394118 40 H 6.934149 6.174694 5.898709 4.612131 3.394926 41 H 4.461767 3.764197 4.055200 2.659209 2.141463 42 H 2.690030 3.883690 6.084167 5.897229 7.090287 43 H 2.824692 3.557196 5.283773 5.475856 6.797073 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381501 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433711 13.669894 13.855808 12.831338 11.510478 33 H 9.619314 10.968804 11.509260 10.800010 9.427963 34 H 8.924523 10.201557 10.579953 9.758801 8.417821 35 H 11.140955 12.162591 12.076057 10.946875 9.806301 36 H 6.237847 7.306337 7.293498 6.203940 4.908270 37 H 2.876027 4.206239 5.250979 5.289530 4.302838 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288241 9.436571 9.547714 8.533200 7.248823 43 H 7.799612 9.052620 9.415955 8.609918 7.284272 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928815 4.153570 0.000000 34 H 11.964320 4.994228 3.572080 0.000000 35 H 13.280467 5.614158 7.027091 4.251232 0.000000 36 H 8.608950 6.639789 5.408614 4.507400 5.821526 37 H 6.581285 10.686171 7.341756 6.964652 10.052450 38 H 4.567735 12.459294 9.360144 8.835103 11.415532 39 H 2.664615 14.568429 11.695914 11.010581 13.124782 40 H 2.667203 13.149472 11.415260 10.275597 11.068293 41 H 4.584696 10.739294 8.978300 7.870155 8.950795 42 H 10.869887 4.577122 3.827890 4.524859 6.133986 43 H 10.791524 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589917 2.204806 0.000000 39 H 8.304154 4.648185 2.447511 0.000000 40 H 6.526454 6.310847 4.945001 4.290606 0.000000 41 H 4.100052 4.783140 4.286676 4.943769 2.473745 42 H 2.673122 7.055218 8.455059 10.365381 8.872120 43 H 3.378780 6.106330 7.748900 9.869346 9.142158 41 42 43 41 H 0.000000 42 H 6.512713 0.000000 43 H 6.771146 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356216 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709097739 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356975825 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= 0.000019 -0.000011 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3191 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3285 1771. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000546 -0.000000122 -0.000000318 2 9 -0.000001745 0.000001575 0.000000676 3 9 0.000000232 -0.000000027 0.000000069 4 8 -0.000001164 0.000000028 -0.000000414 5 1 -0.000001210 0.000000374 -0.000000162 6 7 -0.000002120 -0.000000219 -0.000000996 7 7 -0.000001095 -0.000000340 -0.000000712 8 7 -0.000001170 -0.000000428 -0.000000812 9 7 0.000000624 -0.000000199 0.000000045 10 7 0.000003286 -0.000000406 0.000000949 11 6 -0.000001660 -0.000000196 -0.000000827 12 6 -0.000001788 -0.000000335 -0.000000990 13 6 -0.000000650 -0.000000517 -0.000000702 14 6 -0.000000663 -0.000000045 -0.000000207 15 6 -0.000000673 0.000000428 0.000000074 16 6 -0.000001178 0.000000820 0.000000253 17 6 -0.000001241 0.000001150 0.000000548 18 6 -0.000000790 0.000001122 0.000000699 19 6 -0.000000208 0.000001004 0.000000624 20 6 -0.000000158 0.000000304 0.000000318 21 6 -0.000000055 -0.000000135 -0.000000069 22 6 0.000000074 -0.000000074 -0.000000144 23 6 0.000000018 -0.000000222 -0.000000192 24 6 0.000000582 -0.000000180 0.000000036 25 6 0.000001179 -0.000000256 0.000000242 26 6 0.000001181 -0.000000337 0.000000210 27 6 0.000001728 -0.000000272 0.000000378 28 6 0.000002258 -0.000000319 0.000000636 29 6 0.000002234 -0.000000326 0.000000724 30 6 0.000001701 -0.000000194 0.000000499 31 6 0.000002884 -0.000000449 0.000000603 32 1 -0.000001767 -0.000000115 -0.000000792 33 1 -0.000001962 -0.000000378 -0.000001093 34 1 -0.000001585 0.000000825 0.000000087 35 1 -0.000000781 0.000001562 0.000001015 36 1 0.000000376 -0.000000167 0.000000027 37 1 -0.000000110 -0.000000234 -0.000000229 38 1 0.000000786 -0.000000370 -0.000000017 39 1 0.000001754 -0.000000426 0.000000287 40 1 0.000002677 -0.000000262 0.000000820 41 1 0.000001692 -0.000000172 0.000000507 42 1 -0.000000240 -0.000000661 -0.000000657 43 1 -0.000000707 -0.000000813 -0.000000992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003286 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000027 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= 2.46D-11 DEPred=-1.04D-12 R=-2.37D+01 Trust test=-2.37D+01 RLast= 4.16D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-9.90045876D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003627 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 -0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 -0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 -0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91886 0.00000 0.00000 0.00000 0.00000 2.91887 R19 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 -0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 -0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 -0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 -0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 -0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 -0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 -0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96104 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 -0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 -0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 -0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 -0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 -0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 -0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13431 D5 -2.85223 0.00000 0.00000 0.00000 0.00000 -2.85222 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09302 D46 -3.03093 0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96714 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90182 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08543 D59 3.13766 -0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06180 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00001 0.00001 -3.12906 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07769 0.00000 0.00000 0.00006 0.00006 -3.07763 D80 0.06458 0.00000 0.00000 0.00006 0.00006 0.06464 D81 0.07531 0.00000 0.00000 0.00006 0.00006 0.07537 D82 -3.06560 0.00000 0.00000 0.00006 0.00006 -3.06554 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00872 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00001 0.00001 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 -0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-8.401868D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233957 5.336064 7.763111 2 9 0 -0.209393 7.358298 1.454091 3 9 0 3.029562 10.099840 4.840818 4 8 0 2.783116 5.893664 5.091161 5 1 0 1.838028 5.707577 5.036007 6 7 0 4.851962 6.240101 1.504172 7 7 0 4.808771 8.241224 2.550055 8 7 0 4.710837 7.232893 3.444447 9 7 0 1.916305 7.709221 8.767770 10 7 0 -0.156705 9.187804 15.911230 11 6 0 4.895031 7.593318 1.406769 12 6 0 4.725911 6.052012 2.801498 13 6 0 4.463366 7.507971 4.834625 14 6 0 2.973937 7.286568 5.178663 15 6 0 2.074391 8.054485 4.161650 16 6 0 1.282076 7.344796 3.260257 17 6 0 0.549363 8.050824 2.323632 18 6 0 0.525419 9.443983 2.303925 19 6 0 1.347058 10.131599 3.171365 20 6 0 2.119892 9.440136 4.055791 21 6 0 2.621979 7.813804 6.505053 22 6 0 2.249848 7.098283 7.625129 23 6 0 1.780196 5.496557 9.376801 24 6 0 1.658571 6.838350 9.749277 25 6 0 1.271824 7.320941 11.080666 26 6 0 1.069452 6.441032 12.146926 27 6 0 0.701872 6.917132 13.391374 28 6 0 0.532263 8.290729 13.584714 29 6 0 0.734548 9.179565 12.524835 30 6 0 1.101569 8.693336 11.284906 31 6 0 0.152077 8.786243 14.868944 32 1 0 4.999134 8.114546 0.469857 33 1 0 4.645922 5.110869 3.316841 34 1 0 1.267077 6.266258 3.226280 35 1 0 -0.180068 9.936475 1.642532 36 1 0 2.637968 8.887358 6.627331 37 1 0 1.614040 4.623523 9.985535 38 1 0 1.201999 5.376807 12.016293 39 1 0 0.547118 6.233946 14.213282 40 1 0 0.602684 10.240428 12.678905 41 1 0 1.259787 9.370010 10.458544 42 1 0 4.745252 8.537384 5.020330 43 1 0 5.057003 6.840046 5.455610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061383 0.000000 3 F 5.645029 5.429254 0.000000 4 O 2.784207 4.932397 4.220820 0.000000 5 H 2.780626 4.443752 4.555197 0.964812 0.000000 6 N 6.844381 5.183647 5.417743 4.155314 4.673461 7 N 6.499659 5.211781 3.444943 4.008932 4.628675 8 N 5.327641 5.309040 3.604986 2.867283 3.621144 9 N 2.596559 7.624411 4.730259 4.191069 4.235418 10 N 9.324324 14.572534 11.555870 11.686223 11.591438 11 C 7.251179 5.110051 4.642771 4.574248 5.106138 12 C 5.598216 5.280068 4.839560 3.007006 3.667633 13 C 4.273579 5.769323 2.962029 2.344149 3.189729 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515064 3.609878 2.357350 2.456711 2.515620 16 C 5.021631 2.342413 3.625211 2.776889 2.478478 17 C 6.308385 1.345883 4.084861 4.159593 3.808995 18 C 7.042501 2.369018 3.624460 5.046846 4.811231 19 C 6.698350 3.614245 2.370423 4.869084 4.825962 20 C 5.531785 4.065520 1.370758 3.753574 3.869401 21 C 2.805791 5.808302 2.856880 2.389977 2.684933 22 C 1.767684 6.648096 4.167696 2.855954 2.967695 23 C 1.683940 8.378179 6.582270 4.419305 4.346306 24 C 2.555932 8.518788 6.050611 4.884165 4.850337 25 C 3.983918 9.739935 7.053199 6.339975 6.281834 26 C 4.668497 10.808031 8.402864 7.281489 7.189843 27 C 6.043542 11.980139 9.415932 8.618155 8.518570 28 C 6.746619 12.188990 9.271736 9.107837 9.025413 29 C 6.300377 11.259192 8.072058 8.381723 8.327960 30 C 4.995660 10.007291 6.871804 7.002017 6.964616 31 C 8.168893 13.495479 10.515168 10.530641 10.440654 32 H 8.279959 5.354380 5.189018 5.585651 6.052752 33 H 5.063360 5.665233 5.461223 2.689057 3.346022 34 H 4.731063 2.552091 4.517681 2.432074 1.978186 35 H 8.028250 2.585220 4.534033 6.084227 5.785495 36 H 3.750322 6.099828 2.194331 3.367950 3.644616 37 H 2.414783 9.142726 7.646035 5.189884 5.071802 38 H 4.376774 10.838747 8.782623 7.122115 7.017004 39 H 6.727281 12.830955 10.437947 9.398327 9.282558 40 H 7.132943 11.617340 8.206407 9.012352 8.971438 41 H 4.948443 9.342678 5.934947 6.573759 6.568994 42 H 4.906924 6.217460 2.327463 3.293061 4.057093 43 H 3.944124 6.634430 3.887768 2.489784 3.438074 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970964 6.878180 6.031092 0.000000 10 N 15.535091 14.285411 13.525359 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799752 14.336604 13 C 3.584748 2.424092 1.438577 4.690166 12.118501 14 C 4.257225 3.344782 2.455037 3.765489 11.340353 15 C 4.250775 3.179457 2.853111 4.621747 12.013111 16 C 4.128956 3.707499 3.435528 5.555876 12.865220 17 C 4.739472 4.269670 4.386696 6.596374 13.653355 18 C 5.442743 4.455818 4.869028 6.835588 13.626800 19 C 5.496149 3.992869 4.448829 6.124681 12.862979 20 C 4.920894 3.306766 3.458129 5.023969 12.074685 21 C 5.697208 4.539466 3.750746 2.372510 9.903794 22 C 6.706235 5.797480 4.853111 1.337956 8.877898 23 C 8.483331 7.956754 6.840786 2.298984 7.750848 24 C 8.862133 7.982519 7.015901 1.337235 6.839944 25 C 10.280800 9.280530 8.375345 2.432201 5.372171 26 C 11.296724 10.455770 9.466777 3.707311 4.818527 27 C 12.609012 11.668505 10.729066 4.845612 3.498969 28 C 12.992474 11.834469 11.018371 5.045460 2.586909 29 C 12.126359 10.815545 10.102171 4.204045 3.501724 30 C 10.758559 9.499757 8.754000 2.822809 4.819816 31 C 14.394058 13.180928 12.398158 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861348 16.314734 33 H 2.145550 3.227011 2.126848 6.626830 14.082091 34 H 3.977153 4.111127 3.583499 5.762964 13.094676 35 H 6.245291 5.346587 5.871729 7.753997 14.288345 36 H 6.177095 4.664124 4.143041 2.547603 9.700064 37 H 9.221225 8.864560 7.693165 3.331043 7.686486 38 H 11.161192 10.527267 9.446351 4.062424 5.616076 39 H 13.418390 12.578621 11.588885 5.805575 3.479034 40 H 12.606889 11.148165 10.545018 4.840411 3.483190 41 H 10.143019 8.741489 8.103984 2.459258 5.636616 42 H 4.201460 2.488775 2.046042 4.767820 11.960934 43 H 4.001980 3.235300 2.078205 4.646488 11.916992 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244041 3.200696 1.544597 0.000000 15 C 3.969642 3.590330 2.541412 1.559871 0.000000 16 C 4.068246 3.706987 3.553289 2.558529 1.394249 17 C 4.464838 4.654800 4.681794 3.822807 2.388312 18 C 4.829427 5.421917 5.065572 4.349001 2.789473 19 C 4.705825 5.310036 4.400141 3.843201 2.413313 20 C 4.257869 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504909 1.470089 2.418537 22 C 6.775695 5.522045 3.585306 2.558310 3.597332 23 C 8.810222 7.226367 5.645933 4.717364 5.816129 24 C 8.980093 7.635347 5.698163 4.777195 5.733539 25 C 10.333735 9.060105 7.016690 6.142638 7.003926 26 C 11.459223 10.042811 8.131836 7.273148 8.208396 27 C 12.714973 11.361636 9.365675 8.529207 9.400276 28 C 12.954631 11.784578 9.624465 8.810891 9.551340 29 C 11.976527 10.966123 8.708481 7.909775 8.544229 30 C 10.638514 9.595867 7.369729 6.539951 7.217707 31 C 14.323017 13.191634 10.995851 10.203600 10.903068 32 H 1.077182 3.124939 4.439164 5.192285 4.710314 33 H 3.142129 1.075976 2.843078 3.315959 3.998919 34 H 4.270100 3.491400 3.787464 2.786791 2.173575 35 H 5.594873 6.364031 6.135843 5.428995 3.869163 36 H 5.832936 5.199586 2.906645 2.184959 2.662871 37 H 9.652968 7.958310 6.555194 5.661019 6.775032 38 H 11.450476 9.888696 8.170357 7.317112 8.344247 39 H 13.592608 12.154185 10.243014 9.413915 10.328709 40 H 12.348785 11.493781 9.159908 8.402485 8.915599 41 H 9.914951 9.036231 6.734877 5.929264 6.484216 42 H 3.737849 3.331765 1.083346 2.174205 2.846757 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541753 4.672922 4.970164 4.255712 2.982606 22 C 4.477662 5.648439 6.065574 5.463704 4.270988 23 C 6.409074 7.601739 8.196476 7.757491 6.631769 24 C 6.519633 7.605304 7.969105 7.362843 6.276774 25 C 7.820452 8.817048 9.060663 8.394195 7.386412 26 C 8.935037 9.967900 10.305259 9.708659 8.692786 27 C 10.156725 11.126699 11.373110 10.733017 9.773916 28 C 10.394778 11.263650 11.339588 10.606156 9.728416 29 C 9.460369 10.265130 10.226469 9.421728 8.585557 30 C 8.139173 9.001233 9.030695 8.243690 7.338583 31 C 11.752288 12.573127 12.587760 11.835173 11.010184 32 H 4.711196 4.820892 5.014512 4.970343 4.786036 33 H 4.038452 5.139221 6.064687 6.009276 5.066501 34 H 1.079177 2.124750 3.390978 3.866559 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.944000 4.856325 4.844021 3.893365 2.680818 37 H 7.262568 8.460774 9.133952 8.766020 7.656208 38 H 8.974829 10.075911 10.551293 10.043000 8.984585 39 H 11.033717 12.027669 12.334407 11.736931 10.766982 40 H 9.877105 10.584371 10.405793 9.537257 8.792070 41 H 7.477789 8.271744 8.187953 7.327388 6.460646 42 H 4.063707 5.011428 5.099782 4.184247 2.939016 43 H 4.395955 5.620862 6.103185 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784860 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796046 3.598172 2.547542 1.468014 0.000000 26 C 6.010455 4.719318 3.011774 2.500729 1.397178 27 C 7.205015 5.973158 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203005 4.253064 2.785264 29 C 6.454880 5.534889 4.956616 3.746843 2.414285 30 C 5.092369 4.154120 3.784282 2.471717 1.397916 31 C 8.775005 7.728047 6.605787 5.681092 4.213311 32 H 6.493451 7.732352 9.825939 9.944630 11.274391 33 H 4.644018 5.315292 6.714482 7.299636 8.749054 34 H 3.870531 4.583446 6.219698 6.559729 7.924882 35 H 6.000110 7.053460 9.130960 8.871205 9.900878 36 H 1.080614 2.084953 4.448920 3.860595 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931294 38 H 6.191047 4.831541 2.704731 2.735677 2.158687 39 H 8.137431 6.859309 5.045370 4.639824 3.394118 40 H 6.934155 6.174697 5.898706 4.612131 3.394926 41 H 4.461774 3.764200 4.055197 2.659209 2.141463 42 H 2.690030 3.883688 6.084163 5.897224 7.090283 43 H 2.824691 3.557192 5.283765 5.475848 6.797065 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397959 0.000000 30 C 2.411842 2.784217 2.403189 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447206 3.708839 32 H 12.433703 13.669888 13.855809 12.831346 11.510486 33 H 9.619298 10.968789 11.509254 10.800014 9.427968 34 H 8.924547 10.201579 10.579961 9.758795 8.417812 35 H 11.140993 12.162628 12.076076 10.946870 9.806292 36 H 6.237843 7.306335 7.293499 6.203946 4.908276 37 H 2.876026 4.206237 5.250974 5.289524 4.302833 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288219 9.436552 9.547711 8.533214 7.248839 43 H 7.799582 9.052593 9.415948 8.609931 7.284287 31 32 33 34 35 31 C 0.000000 32 H 15.207854 0.000000 33 H 12.928809 4.153570 0.000000 34 H 11.964329 4.994225 3.572075 0.000000 35 H 13.280487 5.614154 7.027088 4.251233 0.000000 36 H 8.608952 6.639791 5.408613 4.507401 5.821529 37 H 6.581280 10.686169 7.341750 6.964660 10.052461 38 H 4.567735 12.459279 9.360118 8.835140 11.415586 39 H 2.664615 14.568418 11.695893 11.010613 13.124834 40 H 2.667202 13.149486 11.415271 10.275581 11.068271 41 H 4.584696 10.739309 8.978313 7.870131 8.950761 42 H 10.869884 4.577122 3.827890 4.524857 6.133984 43 H 10.791517 5.146400 2.780895 4.434263 7.180136 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589908 2.204811 0.000000 39 H 8.304149 4.648185 2.447512 0.000000 40 H 6.526463 6.310840 4.945002 4.290606 0.000000 41 H 4.100064 4.783134 4.286676 4.943769 2.473746 42 H 2.673122 7.055215 8.455022 10.365352 8.872148 43 H 3.378779 6.106323 7.748851 9.869307 9.142185 41 42 43 41 H 0.000000 42 H 6.512749 0.000000 43 H 6.771182 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356221 0.0584773 0.0557155 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708072697 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7355950767 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= -0.000053 0.000030 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 933 570. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 760. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2474 1725. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000505 -0.000000154 -0.000000346 2 9 -0.000001725 0.000001583 0.000000702 3 9 0.000000270 -0.000000028 0.000000081 4 8 -0.000001135 0.000000031 -0.000000427 5 1 -0.000001253 0.000000360 -0.000000152 6 7 -0.000002100 -0.000000184 -0.000001025 7 7 -0.000001083 -0.000000344 -0.000000700 8 7 -0.000001195 -0.000000406 -0.000000853 9 7 0.000000598 -0.000000107 0.000000102 10 7 0.000003295 -0.000000422 0.000000904 11 6 -0.000001684 -0.000000220 -0.000000836 12 6 -0.000001783 -0.000000332 -0.000000949 13 6 -0.000000665 -0.000000548 -0.000000718 14 6 -0.000000586 0.000000009 -0.000000397 15 6 -0.000000675 0.000000318 0.000000110 16 6 -0.000001197 0.000000814 0.000000226 17 6 -0.000001199 0.000001271 0.000000572 18 6 -0.000000689 0.000001296 0.000000820 19 6 -0.000000323 0.000000582 0.000000517 20 6 -0.000000250 0.000000521 0.000000235 21 6 -0.000000034 -0.000000052 -0.000000177 22 6 -0.000000013 -0.000000219 -0.000000003 23 6 0.000000003 -0.000000204 -0.000000160 24 6 0.000000627 -0.000000253 0.000000088 25 6 0.000001157 -0.000000248 0.000000216 26 6 0.000001185 -0.000000351 0.000000176 27 6 0.000001719 -0.000000454 0.000000332 28 6 0.000002272 -0.000000343 0.000000588 29 6 0.000002293 -0.000000220 0.000000605 30 6 0.000001726 -0.000000224 0.000000447 31 6 0.000002809 -0.000000338 0.000000883 32 1 -0.000001771 -0.000000118 -0.000000784 33 1 -0.000001958 -0.000000385 -0.000001096 34 1 -0.000001579 0.000000814 0.000000093 35 1 -0.000000748 0.000001522 0.000001068 36 1 0.000000359 -0.000000090 0.000000043 37 1 -0.000000111 -0.000000231 -0.000000244 38 1 0.000000750 -0.000000353 -0.000000009 39 1 0.000001726 -0.000000438 0.000000310 40 1 0.000002691 -0.000000222 0.000000842 41 1 0.000001719 -0.000000166 0.000000527 42 1 -0.000000238 -0.000000642 -0.000000650 43 1 -0.000000702 -0.000000823 -0.000000963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003295 RMS 0.000000948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000031 Search for a local minimum. Step number 163 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= 1.18D-11 DEPred=-8.40D-12 R=-1.41D+00 Trust test=-1.41D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-1.56604204D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004763 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91887 -0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 -0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 -0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 -0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96104 0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 -0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 -0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 -0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 -0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 -0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00001 0.00001 3.13432 D5 -2.85222 -0.00000 0.00000 -0.00000 -0.00000 -2.85223 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09302 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96714 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00001 -0.00001 2.22212 D50 -0.90182 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08543 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06180 -0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12906 0.00000 0.00000 -0.00001 -0.00001 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00001 -0.00001 0.00169 D79 -3.07763 -0.00000 0.00000 -0.00008 -0.00008 -3.07771 D80 0.06464 -0.00000 0.00000 -0.00007 -0.00007 0.06456 D81 0.07537 -0.00000 0.00000 -0.00008 -0.00008 0.07530 D82 -3.06554 -0.00000 0.00000 -0.00008 -0.00008 -3.06562 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00872 -0.00000 0.00000 -0.00001 -0.00001 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00001 -0.00001 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 0.00000 0.00000 0.00001 0.00001 3.13533 D94 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000291 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.442756D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233985 5.336064 7.763116 2 9 0 -0.209406 7.358262 1.454111 3 9 0 3.029545 10.099841 4.840811 4 8 0 2.783140 5.893664 5.091164 5 1 0 1.838054 5.707567 5.036014 6 7 0 4.851969 6.240119 1.504165 7 7 0 4.808759 8.241243 2.550048 8 7 0 4.710840 7.232912 3.444441 9 7 0 1.916312 7.709220 8.767770 10 7 0 -0.156720 9.187812 15.911222 11 6 0 4.895022 7.593337 1.406762 12 6 0 4.725926 6.052030 2.801493 13 6 0 4.463372 7.507987 4.834619 14 6 0 2.973947 7.286569 5.178664 15 6 0 2.074388 8.054476 4.161653 16 6 0 1.282075 7.344777 3.260267 17 6 0 0.549348 8.050796 2.323645 18 6 0 0.525390 9.443956 2.303937 19 6 0 1.347028 10.131581 3.171370 20 6 0 2.119876 9.440127 4.055791 21 6 0 2.621987 7.813804 6.505054 22 6 0 2.249862 7.098282 7.625131 23 6 0 1.780216 5.496556 9.376805 24 6 0 1.658580 6.838348 9.749278 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069370 6.441027 12.146905 27 6 0 0.701786 6.917129 13.391350 28 6 0 0.532257 8.290733 13.584709 29 6 0 0.734626 9.179574 12.524851 30 6 0 1.101650 8.693343 11.284924 31 6 0 0.152067 8.786249 14.868937 32 1 0 4.999114 8.114565 0.469849 33 1 0 4.645950 5.110887 3.316836 34 1 0 1.267085 6.266239 3.226292 35 1 0 -0.180107 9.936439 1.642549 36 1 0 2.637967 8.887360 6.627330 37 1 0 1.614072 4.623521 9.985539 38 1 0 1.201848 5.376795 12.016257 39 1 0 0.546965 6.233938 14.213242 40 1 0 0.602826 10.240443 12.678935 41 1 0 1.259933 9.370021 10.458577 42 1 0 4.745250 8.537403 5.020323 43 1 0 5.057018 6.840068 5.455602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061373 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780622 4.443751 4.555198 0.964812 0.000000 6 N 6.844386 5.183654 5.417738 4.155315 4.673463 7 N 6.499662 5.211786 3.444936 4.008931 4.628675 8 N 5.327645 5.309044 3.604981 2.867283 3.621144 9 N 2.596559 7.624399 4.730261 4.191070 4.235415 10 N 9.324326 14.572511 11.555867 11.686223 11.591434 11 C 7.251182 5.110057 4.642764 4.574249 5.106139 12 C 5.598221 5.280074 4.839556 3.007007 3.667635 13 C 4.273583 5.769325 2.962028 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408634 1.950346 15 C 4.515060 3.609878 2.357350 2.456711 2.515620 16 C 5.021625 2.342412 3.625211 2.776889 2.478477 17 C 6.308377 1.345883 4.084860 4.159593 3.808994 18 C 7.042494 2.369018 3.624460 5.046845 4.811230 19 C 6.698344 3.614244 2.370423 4.869083 4.825962 20 C 5.531783 4.065520 1.370758 3.753574 3.869401 21 C 2.805792 5.808298 2.856882 2.389977 2.684932 22 C 1.767684 6.648088 4.167697 2.855955 2.967692 23 C 1.683940 8.378163 6.582271 4.419306 4.346301 24 C 2.555932 8.518772 6.050614 4.884166 4.850333 25 C 3.983919 9.739917 7.053200 6.339976 6.281830 26 C 4.668498 10.807980 8.402870 7.281489 7.189826 27 C 6.043543 11.980090 9.415936 8.618155 8.518555 28 C 6.746621 12.188969 9.271735 9.107838 9.025410 29 C 6.300378 11.259203 8.072051 8.381724 8.327968 30 C 4.995661 10.007307 6.871798 7.002018 6.964626 31 C 8.168895 13.495457 10.515166 10.530642 10.440651 32 H 8.279961 5.354386 5.189010 5.585651 6.052752 33 H 5.063367 5.665238 5.461221 2.689059 3.346024 34 H 4.731056 2.552091 4.517681 2.432074 1.978185 35 H 8.028240 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099825 2.194333 3.367951 3.644616 37 H 2.414782 9.142710 7.646037 5.189883 5.071796 38 H 4.376776 10.838670 8.782635 7.122117 7.016976 39 H 6.727283 12.830885 10.437954 9.398328 9.282536 40 H 7.132944 11.617373 8.206395 9.012354 8.971454 41 H 4.948444 9.342726 5.934935 6.573761 6.569016 42 H 4.906928 6.217464 2.327462 3.293060 4.057093 43 H 3.944131 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970966 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799756 14.336608 13 C 3.584748 2.424092 1.438577 4.690169 12.118505 14 C 4.257225 3.344781 2.455037 3.765490 11.340352 15 C 4.250775 3.179456 2.853111 4.621742 12.013103 16 C 4.128960 3.707501 3.435530 5.555868 12.865207 17 C 4.739477 4.269673 4.386700 6.596364 13.653335 18 C 5.442746 4.455821 4.869031 6.835578 13.626778 19 C 5.496149 3.992869 4.448830 6.124673 12.862962 20 C 4.920892 3.306763 3.458128 5.023965 12.074675 21 C 5.697209 4.539465 3.750746 2.372510 9.903792 22 C 6.706238 5.797481 4.853114 1.337956 8.877898 23 C 8.483337 7.956757 6.840792 2.298984 7.750851 24 C 8.862138 7.982521 7.015906 1.337236 6.839945 25 C 10.280804 9.280532 8.375350 2.432201 5.372172 26 C 11.296739 10.455786 9.466798 3.707314 4.818527 27 C 12.609026 11.668519 10.729084 4.845614 3.498969 28 C 12.992477 11.834469 11.018375 5.045460 2.586909 29 C 12.126352 10.815531 10.102159 4.204043 3.501724 30 C 10.758551 9.499742 8.753987 2.822806 4.819816 31 C 14.394060 13.180927 12.398161 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314731 33 H 2.145550 3.227011 2.126848 6.626835 14.082098 34 H 3.977159 4.111131 3.583503 5.762957 13.094665 35 H 6.245296 5.346591 5.871733 7.753983 14.288317 36 H 6.177095 4.664122 4.143041 2.547604 9.700061 37 H 9.221229 8.864562 7.693170 3.331043 7.686493 38 H 11.161218 10.527297 9.446387 4.062429 5.616075 39 H 13.418410 12.578643 11.588912 5.805577 3.479034 40 H 12.606875 11.148140 10.544995 4.840407 3.483191 41 H 10.143002 8.741461 8.103956 2.459252 5.636616 42 H 4.201460 2.488775 2.046042 4.767823 11.960937 43 H 4.001979 3.235301 2.078205 4.646495 11.917002 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068249 3.706991 3.553291 2.558529 1.394249 17 C 4.464843 4.654804 4.681796 3.822807 2.388312 18 C 4.829430 5.421921 5.065574 4.349001 2.789473 19 C 4.705824 5.310037 4.400142 3.843200 2.413313 20 C 4.257867 4.454657 3.135557 2.574508 1.390433 21 C 5.586400 4.609422 2.504910 1.470089 2.418535 22 C 6.775696 5.522048 3.585309 2.558310 3.597329 23 C 8.810226 7.226374 5.645939 4.717364 5.816124 24 C 8.980096 7.635353 5.698170 4.777196 5.733533 25 C 10.333738 9.060111 7.016696 6.142639 7.003920 26 C 11.459236 10.042830 8.131862 7.273152 8.208381 27 C 12.714985 11.361654 9.365697 8.529210 9.400260 28 C 12.954631 11.784583 9.624470 8.810890 9.551333 29 C 11.976516 10.966116 8.708468 7.909772 8.544230 30 C 10.638504 9.595859 7.369713 6.539948 7.217711 31 C 14.323017 13.191639 10.995855 10.203599 10.903060 32 H 1.077182 3.124939 4.439164 5.192284 4.710314 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270105 3.491406 3.787467 2.786792 2.173575 35 H 5.594878 6.364035 6.135845 5.428994 3.869163 36 H 5.832934 5.199586 2.906645 2.184959 2.662870 37 H 9.652971 7.958316 6.555199 5.661019 6.775027 38 H 11.450501 9.888728 8.170400 7.317121 8.344225 39 H 13.592626 12.154210 10.243047 9.413919 10.328689 40 H 12.348765 11.493764 9.159881 8.402479 8.915606 41 H 9.914929 9.036210 6.734841 5.929257 6.484230 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541750 4.672919 4.970161 4.255709 2.982604 22 C 4.477657 5.648431 6.065566 5.463698 4.270986 23 C 6.409064 7.601726 8.196464 7.757482 6.631765 24 C 6.519623 7.605290 7.969091 7.362834 6.276769 25 C 7.820441 8.817032 9.060647 8.394183 7.386405 26 C 8.935006 9.967859 10.305218 9.708631 8.692772 27 C 10.156695 11.126658 11.373069 10.732989 9.773902 28 C 10.394766 11.263633 11.339568 10.606140 9.728407 29 C 9.460375 10.265138 10.226474 9.421728 8.585556 30 C 8.139183 9.001245 9.030705 8.243694 7.338585 31 C 11.752275 12.573109 12.587739 11.835157 11.010175 32 H 4.711198 4.820897 5.014516 4.970342 4.786033 33 H 4.038455 5.139225 6.064690 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844018 3.893363 2.680818 37 H 7.262558 8.460761 9.133939 8.766011 7.656203 38 H 8.974784 10.075850 10.551235 10.042963 8.984568 39 H 11.033676 12.027613 12.334352 11.736893 10.766963 40 H 9.877123 10.584396 10.405815 9.537269 8.792073 41 H 7.477818 8.271783 8.187990 7.327411 6.460656 42 H 4.063710 5.011431 5.099785 4.184249 2.939017 43 H 4.395956 5.620864 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719320 3.011774 2.500730 1.397178 27 C 7.205018 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253065 2.785265 29 C 6.454875 5.534887 4.956619 3.746843 2.414286 30 C 5.092364 4.154117 3.784285 2.471717 1.397916 31 C 8.775004 7.728046 6.605790 5.681092 4.213312 32 H 6.493449 7.732353 9.825942 9.944631 11.274392 33 H 4.644020 5.315297 6.714491 7.299644 8.749062 34 H 3.870529 4.583441 6.219688 6.559719 7.924871 35 H 6.000105 7.053451 9.130944 8.871189 9.900857 36 H 1.080614 2.084953 4.448921 3.860596 4.914488 37 H 4.827793 3.478534 1.077196 2.227838 2.931298 38 H 6.191056 4.831546 2.704729 2.735679 2.158688 39 H 8.137436 6.859312 5.045371 4.639825 3.394118 40 H 6.934147 6.174693 5.898709 4.612131 3.394926 41 H 4.461765 3.764196 4.055201 2.659209 2.141463 42 H 2.690031 3.883691 6.084168 5.897230 7.090288 43 H 2.824693 3.557198 5.283776 5.475859 6.797076 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422923 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381501 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433714 13.669897 13.855807 12.831335 11.510475 33 H 9.619320 10.968809 11.509262 10.800009 9.427962 34 H 8.924515 10.201550 10.579950 9.758802 8.417823 35 H 11.140942 12.162578 12.076050 10.946875 9.806303 36 H 6.237848 7.306338 7.293497 6.203938 4.908268 37 H 2.876027 4.206240 5.250980 5.289532 4.302840 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288248 9.436577 9.547715 8.533195 7.248818 43 H 7.799622 9.052628 9.415958 8.609915 7.284267 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928817 4.153570 0.000000 34 H 11.964317 4.994229 3.572081 0.000000 35 H 13.280460 5.614160 7.027092 4.251232 0.000000 36 H 8.608949 6.639789 5.408615 4.507399 5.821525 37 H 6.581287 10.686171 7.341758 6.964650 10.052446 38 H 4.567735 12.459300 9.360153 8.835092 11.415514 39 H 2.664615 14.568433 11.695922 11.010571 13.124765 40 H 2.667203 13.149467 11.415257 10.275602 11.068298 41 H 4.584696 10.739289 8.978296 7.870162 8.950804 42 H 10.869887 4.577122 3.827890 4.524860 6.133987 43 H 10.791526 5.146400 2.780894 4.434264 7.180138 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589919 2.204805 0.000000 39 H 8.304155 4.648186 2.447510 0.000000 40 H 6.526451 6.310849 4.945001 4.290606 0.000000 41 H 4.100048 4.783142 4.286676 4.943769 2.473745 42 H 2.673122 7.055219 8.455071 10.365390 8.872112 43 H 3.378780 6.106332 7.748916 9.869358 9.142150 41 42 43 41 H 0.000000 42 H 6.512702 0.000000 43 H 6.771135 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356215 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709458139 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357336235 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= 0.000070 -0.000040 0.000022 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1487. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2429 1998. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1487. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3332 1195. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000554 -0.000000141 -0.000000356 2 9 -0.000001727 0.000001600 0.000000705 3 9 0.000000272 0.000000005 0.000000103 4 8 -0.000001126 0.000000037 -0.000000415 5 1 -0.000001234 0.000000382 -0.000000164 6 7 -0.000002129 -0.000000230 -0.000000981 7 7 -0.000001112 -0.000000326 -0.000000721 8 7 -0.000001149 -0.000000429 -0.000000791 9 7 0.000000607 -0.000000176 0.000000095 10 7 0.000003295 -0.000000415 0.000000927 11 6 -0.000001647 -0.000000191 -0.000000819 12 6 -0.000001795 -0.000000341 -0.000001018 13 6 -0.000000649 -0.000000518 -0.000000721 14 6 -0.000000649 -0.000000120 -0.000000225 15 6 -0.000000674 0.000000490 0.000000065 16 6 -0.000001235 0.000000792 0.000000196 17 6 -0.000001237 0.000001204 0.000000539 18 6 -0.000000737 0.000001190 0.000000747 19 6 -0.000000212 0.000000728 0.000000626 20 6 -0.000000248 0.000000425 0.000000232 21 6 -0.000000034 -0.000000153 -0.000000081 22 6 0.000000093 -0.000000078 -0.000000140 23 6 0.000000011 -0.000000206 -0.000000135 24 6 0.000000556 -0.000000198 0.000000018 25 6 0.000001188 -0.000000265 0.000000260 26 6 0.000001182 -0.000000316 0.000000177 27 6 0.000001750 -0.000000322 0.000000358 28 6 0.000002275 -0.000000346 0.000000577 29 6 0.000002235 -0.000000296 0.000000673 30 6 0.000001710 -0.000000222 0.000000488 31 6 0.000002838 -0.000000396 0.000000740 32 1 -0.000001766 -0.000000115 -0.000000791 33 1 -0.000001963 -0.000000384 -0.000001086 34 1 -0.000001581 0.000000822 0.000000095 35 1 -0.000000778 0.000001546 0.000001019 36 1 0.000000380 -0.000000121 0.000000032 37 1 -0.000000109 -0.000000236 -0.000000223 38 1 0.000000791 -0.000000374 -0.000000020 39 1 0.000001745 -0.000000428 0.000000308 40 1 0.000002675 -0.000000249 0.000000835 41 1 0.000001689 -0.000000169 0.000000505 42 1 -0.000000242 -0.000000641 -0.000000649 43 1 -0.000000706 -0.000000819 -0.000000987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003295 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000020 Search for a local minimum. Step number 164 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= -2.55D-11 DEPred=-1.44D-11 R= 1.77D+00 Trust test= 1.77D+00 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-9.49657410D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003996 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 0.00000 0.00000 2.91887 R19 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 -0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 -0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 -0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 -0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 -0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 -0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 -0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 -0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 -0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 -0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 -0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 -0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 -0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00001 -0.00001 3.13431 D5 -2.85223 0.00000 0.00000 0.00000 0.00000 -2.85223 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09302 D46 -3.03093 0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90182 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08543 D59 3.13766 -0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00001 0.00001 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07771 0.00000 0.00000 0.00006 0.00006 -3.07765 D80 0.06456 0.00000 0.00000 0.00006 0.00006 0.06463 D81 0.07530 0.00000 0.00000 0.00007 0.00007 0.07536 D82 -3.06562 0.00000 0.00000 0.00006 0.00006 -3.06555 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00001 0.00001 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00001 0.00001 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 -0.00000 0.00000 -0.00001 -0.00001 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 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=-1.014678D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233961 5.336064 7.763112 2 9 0 -0.209396 7.358293 1.454096 3 9 0 3.029561 10.099841 4.840817 4 8 0 2.783121 5.893664 5.091162 5 1 0 1.838033 5.707576 5.036008 6 7 0 4.851963 6.240104 1.504170 7 7 0 4.808769 8.241227 2.550054 8 7 0 4.710838 7.232896 3.444445 9 7 0 1.916307 7.709221 8.767770 10 7 0 -0.156708 9.187806 15.911229 11 6 0 4.895029 7.593321 1.406768 12 6 0 4.725914 6.052015 2.801497 13 6 0 4.463368 7.507973 4.834624 14 6 0 2.973940 7.286568 5.178663 15 6 0 2.074391 8.054484 4.161651 16 6 0 1.282076 7.344793 3.260259 17 6 0 0.549360 8.050819 2.323635 18 6 0 0.525414 9.443979 2.303927 19 6 0 1.347053 10.131596 3.171366 20 6 0 2.119890 9.440135 4.055791 21 6 0 2.621981 7.813804 6.505053 22 6 0 2.249851 7.098283 7.625129 23 6 0 1.780198 5.496557 9.376802 24 6 0 1.658573 6.838350 9.749277 25 6 0 1.271825 7.320941 11.080666 26 6 0 1.069439 6.441032 12.146923 27 6 0 0.701858 6.917132 13.391370 28 6 0 0.532262 8.290730 13.584713 29 6 0 0.734560 9.179567 12.524837 30 6 0 1.101581 8.693337 11.284909 31 6 0 0.152075 8.786244 14.868942 32 1 0 4.999130 8.114550 0.469856 33 1 0 4.645927 5.110872 3.316839 34 1 0 1.267078 6.266255 3.226283 35 1 0 -0.180075 9.936469 1.642536 36 1 0 2.637969 8.887358 6.627331 37 1 0 1.614044 4.623523 9.985536 38 1 0 1.201975 5.376805 12.016287 39 1 0 0.547094 6.233945 14.213275 40 1 0 0.602707 10.240430 12.678910 41 1 0 1.259810 9.370012 10.458549 42 1 0 4.745253 8.537387 5.020328 43 1 0 5.057006 6.840050 5.455608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061380 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780625 4.443752 4.555198 0.964812 0.000000 6 N 6.844383 5.183648 5.417742 4.155314 4.673461 7 N 6.499660 5.211782 3.444941 4.008931 4.628675 8 N 5.327642 5.309041 3.604985 2.867283 3.621144 9 N 2.596559 7.624408 4.730260 4.191070 4.235417 10 N 9.324324 14.572529 11.555870 11.686223 11.591437 11 C 7.251180 5.110052 4.642769 4.574248 5.106138 12 C 5.598217 5.280069 4.839559 3.007006 3.667633 13 C 4.273580 5.769323 2.962029 2.344149 3.189729 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515063 3.609878 2.357350 2.456711 2.515620 16 C 5.021630 2.342412 3.625211 2.776889 2.478478 17 C 6.308383 1.345883 4.084861 4.159593 3.808995 18 C 7.042500 2.369018 3.624460 5.046846 4.811231 19 C 6.698348 3.614244 2.370423 4.869083 4.825962 20 C 5.531785 4.065520 1.370758 3.753574 3.869401 21 C 2.805792 5.808301 2.856881 2.389977 2.684933 22 C 1.767684 6.648094 4.167697 2.855954 2.967694 23 C 1.683940 8.378175 6.582271 4.419305 4.346304 24 C 2.555932 8.518784 6.050613 4.884166 4.850336 25 C 3.983919 9.739931 7.053200 6.339976 6.281833 26 C 4.668497 10.808022 8.402865 7.281489 7.189840 27 C 6.043542 11.980130 9.415933 8.618155 8.518567 28 C 6.746619 12.188985 9.271737 9.107837 9.025413 29 C 6.300377 11.259192 8.072057 8.381724 8.327961 30 C 4.995661 10.007292 6.871803 7.002018 6.964617 31 C 8.168894 13.495474 10.515168 10.530642 10.440654 32 H 8.279959 5.354381 5.189015 5.585651 6.052752 33 H 5.063362 5.665234 5.461223 2.689058 3.346023 34 H 4.731061 2.552091 4.517681 2.432074 1.978186 35 H 8.028247 2.585220 4.534033 6.084227 5.785495 36 H 3.750322 6.099828 2.194332 3.367951 3.644616 37 H 2.414783 9.142722 7.646037 5.189884 5.071800 38 H 4.376775 10.838734 8.782626 7.122116 7.016999 39 H 6.727282 12.830943 10.437949 9.398328 9.282554 40 H 7.132943 11.617344 8.206406 9.012353 8.971441 41 H 4.948443 9.342684 5.934946 6.573759 6.568997 42 H 4.906925 6.217461 2.327463 3.293061 4.057093 43 H 3.944126 6.634431 3.887768 2.489783 3.438074 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970964 6.878181 6.031093 0.000000 10 N 15.535091 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799753 14.336605 13 C 3.584748 2.424092 1.438577 4.690167 12.118503 14 C 4.257224 3.344781 2.455037 3.765490 11.340353 15 C 4.250774 3.179456 2.853111 4.621746 12.013110 16 C 4.128956 3.707499 3.435528 5.555874 12.865218 17 C 4.739473 4.269670 4.386697 6.596372 13.653351 18 C 5.442743 4.455819 4.869029 6.835586 13.626796 19 C 5.496148 3.992868 4.448829 6.124679 12.862976 20 C 4.920893 3.306765 3.458129 5.023968 12.074683 21 C 5.697208 4.539466 3.750746 2.372510 9.903794 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483333 7.956755 6.840788 2.298984 7.750849 24 C 8.862134 7.982519 7.015903 1.337236 6.839944 25 C 10.280801 9.280530 8.375346 2.432201 5.372172 26 C 11.296727 10.455773 9.466781 3.707312 4.818527 27 C 12.609015 11.668508 10.729069 4.845613 3.498969 28 C 12.992475 11.834469 11.018373 5.045460 2.586909 29 C 12.126358 10.815543 10.102170 4.204045 3.501724 30 C 10.758558 9.499755 8.753998 2.822809 4.819816 31 C 14.394058 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314734 33 H 2.145550 3.227011 2.126848 6.626832 14.082093 34 H 3.977154 4.111128 3.583500 5.762962 13.094674 35 H 6.245291 5.346588 5.871730 7.753993 14.288339 36 H 6.177095 4.664124 4.143041 2.547604 9.700064 37 H 9.221226 8.864561 7.693167 3.331043 7.686487 38 H 11.161197 10.527272 9.446357 4.062425 5.616076 39 H 13.418394 12.578624 11.588890 5.805576 3.479034 40 H 12.606887 11.148161 10.545015 4.840411 3.483190 41 H 10.143016 8.741485 8.103980 2.459257 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960935 43 H 4.001980 3.235300 2.078205 4.646490 11.916995 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590330 2.541412 1.559871 0.000000 16 C 4.068246 3.706987 3.553290 2.558529 1.394249 17 C 4.464839 4.654801 4.681795 3.822807 2.388312 18 C 4.829427 5.421918 5.065572 4.349001 2.789473 19 C 4.705824 5.310036 4.400141 3.843200 2.413313 20 C 4.257868 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504909 1.470089 2.418537 22 C 6.775696 5.522046 3.585307 2.558310 3.597331 23 C 8.810223 7.226369 5.645935 4.717364 5.816128 24 C 8.980094 7.635349 5.698165 4.777195 5.733538 25 C 10.333736 9.060107 7.016692 6.142638 7.003925 26 C 11.459225 10.042815 8.131841 7.273149 8.208394 27 C 12.714975 11.361640 9.365679 8.529207 9.400273 28 C 12.954631 11.784579 9.624467 8.810891 9.551339 29 C 11.976525 10.966122 8.708480 7.909775 8.544229 30 C 10.638513 9.595866 7.369727 6.539951 7.217707 31 C 14.323017 13.191636 10.995853 10.203600 10.903067 32 H 1.077182 3.124939 4.439164 5.192285 4.710314 33 H 3.142129 1.075976 2.843078 3.315959 3.998919 34 H 4.270101 3.491401 3.787465 2.786791 2.173575 35 H 5.594874 6.364032 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906645 2.184959 2.662871 37 H 9.652969 7.958312 6.555196 5.661019 6.775031 38 H 11.450480 9.888701 8.170364 7.317114 8.344243 39 H 13.592611 12.154189 10.243020 9.413916 10.328705 40 H 12.348782 11.493779 9.159905 8.402485 8.915600 41 H 9.914947 9.036228 6.734872 5.929263 6.484218 42 H 3.737849 3.331765 1.083346 2.174205 2.846757 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384238 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541752 4.672922 4.970164 4.255711 2.982606 22 C 4.477661 5.648437 6.065572 5.463702 4.270988 23 C 6.409071 7.601736 8.196473 7.757489 6.631769 24 C 6.519631 7.605301 7.969102 7.362841 6.276773 25 C 7.820450 8.817044 9.060660 8.394192 7.386411 26 C 8.935032 9.967893 10.305252 9.708654 8.692783 27 C 10.156719 11.126691 11.373103 10.733012 9.773914 28 C 10.394776 11.263646 11.339583 10.606152 9.728415 29 C 9.460369 10.265131 10.226469 9.421727 8.585557 30 C 8.139174 9.001234 9.030696 8.243690 7.338583 31 C 11.752286 12.573123 12.587756 11.835170 11.010182 32 H 4.711196 4.820893 5.014512 4.970341 4.786035 33 H 4.038452 5.139222 6.064687 6.009276 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856325 4.844021 3.893365 2.680818 37 H 7.262565 8.460771 9.133949 8.766017 7.656207 38 H 8.974822 10.075901 10.551283 10.042994 8.984582 39 H 11.033709 12.027659 12.334397 11.736924 10.766979 40 H 9.877107 10.584374 10.405795 9.537258 8.792070 41 H 7.477792 8.271749 8.187958 7.327391 6.460647 42 H 4.063708 5.011429 5.099783 4.184247 2.939016 43 H 4.395956 5.620863 6.103185 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547542 1.468014 0.000000 26 C 6.010456 4.719319 3.011774 2.500729 1.397178 27 C 7.205015 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203005 4.253064 2.785264 29 C 6.454879 5.534888 4.956616 3.746843 2.414286 30 C 5.092368 4.154120 3.784283 2.471717 1.397916 31 C 8.775005 7.728047 6.605788 5.681092 4.213312 32 H 6.493450 7.732352 9.825940 9.944630 11.274392 33 H 4.644018 5.315294 6.714485 7.299638 8.749056 34 H 3.870530 4.583445 6.219696 6.559727 7.924880 35 H 6.000109 7.053458 9.130956 8.871201 9.900873 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931295 38 H 6.191048 4.831542 2.704730 2.735677 2.158687 39 H 8.137432 6.859310 5.045370 4.639825 3.394118 40 H 6.934154 6.174696 5.898706 4.612131 3.394926 41 H 4.461773 3.764200 4.055198 2.659209 2.141463 42 H 2.690030 3.883689 6.084164 5.897226 7.090284 43 H 2.824691 3.557194 5.283768 5.475851 6.797068 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447206 3.708840 32 H 12.433705 13.669889 13.855808 12.831345 11.510485 33 H 9.619302 10.968793 11.509256 10.800014 9.427968 34 H 8.924541 10.201574 10.579959 9.758795 8.417813 35 H 11.140983 12.162619 12.076070 10.946869 9.806293 36 H 6.237844 7.306335 7.293499 6.203945 4.908275 37 H 2.876026 4.206237 5.250975 5.289526 4.302834 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288224 9.436556 9.547712 8.533212 7.248836 43 H 7.799590 9.052600 9.415951 8.609929 7.284285 31 32 33 34 35 31 C 0.000000 32 H 15.207854 0.000000 33 H 12.928811 4.153570 0.000000 34 H 11.964326 4.994226 3.572077 0.000000 35 H 13.280481 5.614155 7.027089 4.251232 0.000000 36 H 8.608952 6.639790 5.408614 4.507400 5.821528 37 H 6.581281 10.686170 7.341753 6.964657 10.052457 38 H 4.567735 12.459282 9.360124 8.835131 11.415573 39 H 2.664615 14.568421 11.695899 11.010605 13.124822 40 H 2.667203 13.149483 11.415269 10.275584 11.068274 41 H 4.584696 10.739305 8.978311 7.870135 8.950767 42 H 10.869885 4.577122 3.827890 4.524858 6.133985 43 H 10.791519 5.146400 2.780895 4.434263 7.180136 36 37 38 39 40 36 H 0.000000 37 H 5.523247 0.000000 38 H 6.589910 2.204810 0.000000 39 H 8.304150 4.648185 2.447512 0.000000 40 H 6.526462 6.310841 4.945002 4.290606 0.000000 41 H 4.100061 4.783135 4.286676 4.943769 2.473746 42 H 2.673122 7.055216 8.455030 10.365358 8.872143 43 H 3.378779 6.106326 7.748862 9.869316 9.142180 41 42 43 41 H 0.000000 42 H 6.512742 0.000000 43 H 6.771176 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356220 0.0584773 0.0557155 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708181001 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356059075 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2870. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1218 919. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2870. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2488 1706. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000518 -0.000000136 -0.000000302 2 9 -0.000001753 0.000001554 0.000000660 3 9 0.000000253 -0.000000041 0.000000072 4 8 -0.000001173 0.000000033 -0.000000425 5 1 -0.000001219 0.000000363 -0.000000155 6 7 -0.000002100 -0.000000180 -0.000001010 7 7 -0.000001077 -0.000000331 -0.000000712 8 7 -0.000001196 -0.000000416 -0.000000848 9 7 0.000000601 -0.000000168 0.000000101 10 7 0.000003289 -0.000000415 0.000000923 11 6 -0.000001685 -0.000000230 -0.000000832 12 6 -0.000001779 -0.000000344 -0.000000971 13 6 -0.000000671 -0.000000522 -0.000000687 14 6 -0.000000625 -0.000000002 -0.000000352 15 6 -0.000000656 0.000000356 0.000000127 16 6 -0.000001144 0.000000814 0.000000277 17 6 -0.000001226 0.000001171 0.000000563 18 6 -0.000000757 0.000001241 0.000000746 19 6 -0.000000230 0.000000858 0.000000604 20 6 -0.000000216 0.000000378 0.000000269 21 6 -0.000000057 -0.000000064 -0.000000114 22 6 0.000000007 -0.000000169 -0.000000071 23 6 0.000000019 -0.000000198 -0.000000201 24 6 0.000000637 -0.000000215 0.000000072 25 6 0.000001153 -0.000000251 0.000000211 26 6 0.000001187 -0.000000343 0.000000163 27 6 0.000001707 -0.000000406 0.000000351 28 6 0.000002268 -0.000000335 0.000000603 29 6 0.000002287 -0.000000243 0.000000641 30 6 0.000001723 -0.000000236 0.000000461 31 6 0.000002838 -0.000000377 0.000000785 32 1 -0.000001771 -0.000000117 -0.000000783 33 1 -0.000001959 -0.000000377 -0.000001096 34 1 -0.000001584 0.000000817 0.000000089 35 1 -0.000000778 0.000001544 0.000001033 36 1 0.000000365 -0.000000140 0.000000034 37 1 -0.000000110 -0.000000216 -0.000000257 38 1 0.000000752 -0.000000347 -0.000000003 39 1 0.000001732 -0.000000433 0.000000302 40 1 0.000002690 -0.000000235 0.000000838 41 1 0.000001716 -0.000000167 0.000000530 42 1 -0.000000239 -0.000000659 -0.000000659 43 1 -0.000000701 -0.000000818 -0.000000976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003289 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000088 RMS 0.000000020 Search for a local minimum. Step number 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= -1.50D-11 DEPred=-1.01D-11 R= 1.48D+00 Trust test= 1.48D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-9.66736646D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004110 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 -0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91887 -0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 -0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 -0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 -0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 -0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 -0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 -0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 -0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 -0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 -0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 -0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00001 0.00001 3.13432 D5 -2.85223 -0.00000 0.00000 -0.00000 -0.00000 -2.85223 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09302 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90182 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08543 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 -0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00001 -0.00001 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07765 -0.00000 0.00000 -0.00007 -0.00007 -3.07771 D80 0.06463 -0.00000 0.00000 -0.00006 -0.00006 0.06456 D81 0.07536 -0.00000 0.00000 -0.00007 -0.00007 0.07529 D82 -3.06555 -0.00000 0.00000 -0.00007 -0.00007 -3.06562 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00001 -0.00001 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00001 -0.00001 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 0.00000 0.00000 0.00001 0.00001 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.071824D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233985 5.336064 7.763116 2 9 0 -0.209406 7.358261 1.454111 3 9 0 3.029544 10.099841 4.840811 4 8 0 2.783141 5.893664 5.091165 5 1 0 1.838054 5.707567 5.036015 6 7 0 4.851969 6.240119 1.504166 7 7 0 4.808759 8.241243 2.550048 8 7 0 4.710840 7.232912 3.444441 9 7 0 1.916312 7.709220 8.767770 10 7 0 -0.156720 9.187812 15.911222 11 6 0 4.895022 7.593337 1.406762 12 6 0 4.725926 6.052030 2.801493 13 6 0 4.463372 7.507988 4.834619 14 6 0 2.973947 7.286569 5.178664 15 6 0 2.074388 8.054476 4.161653 16 6 0 1.282074 7.344777 3.260267 17 6 0 0.549348 8.050796 2.323645 18 6 0 0.525390 9.443955 2.303936 19 6 0 1.347028 10.131581 3.171369 20 6 0 2.119875 9.440127 4.055791 21 6 0 2.621987 7.813805 6.505054 22 6 0 2.249862 7.098282 7.625131 23 6 0 1.780217 5.496556 9.376805 24 6 0 1.658581 6.838349 9.749278 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069368 6.441027 12.146904 27 6 0 0.701784 6.917128 13.391350 28 6 0 0.532257 8.290733 13.584709 29 6 0 0.734628 9.179574 12.524851 30 6 0 1.101652 8.693343 11.284924 31 6 0 0.152067 8.786249 14.868937 32 1 0 4.999114 8.114566 0.469849 33 1 0 4.645950 5.110887 3.316836 34 1 0 1.267086 6.266239 3.226292 35 1 0 -0.180108 9.936438 1.642548 36 1 0 2.637967 8.887360 6.627330 37 1 0 1.614073 4.623521 9.985539 38 1 0 1.201844 5.376795 12.016256 39 1 0 0.546961 6.233937 14.213241 40 1 0 0.602829 10.240443 12.678936 41 1 0 1.259937 9.370021 10.458578 42 1 0 4.745249 8.537404 5.020323 43 1 0 5.057019 6.840069 5.455603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061373 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780622 4.443751 4.555198 0.964812 0.000000 6 N 6.844386 5.183654 5.417738 4.155315 4.673462 7 N 6.499662 5.211786 3.444936 4.008931 4.628675 8 N 5.327645 5.309044 3.604981 2.867283 3.621144 9 N 2.596559 7.624399 4.730261 4.191070 4.235415 10 N 9.324326 14.572511 11.555867 11.686223 11.591434 11 C 7.251182 5.110057 4.642764 4.574249 5.106138 12 C 5.598221 5.280074 4.839556 3.007007 3.667635 13 C 4.273583 5.769325 2.962027 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408634 1.950346 15 C 4.515060 3.609878 2.357350 2.456711 2.515620 16 C 5.021625 2.342412 3.625211 2.776889 2.478477 17 C 6.308377 1.345883 4.084860 4.159592 3.808994 18 C 7.042494 2.369018 3.624460 5.046845 4.811230 19 C 6.698344 3.614244 2.370423 4.869083 4.825962 20 C 5.531782 4.065520 1.370758 3.753574 3.869401 21 C 2.805791 5.808298 2.856882 2.389977 2.684932 22 C 1.767684 6.648088 4.167697 2.855955 2.967692 23 C 1.683940 8.378164 6.582271 4.419306 4.346301 24 C 2.555932 8.518772 6.050614 4.884166 4.850333 25 C 3.983919 9.739917 7.053200 6.339976 6.281830 26 C 4.668498 10.807979 8.402870 7.281489 7.189826 27 C 6.043543 11.980089 9.415936 8.618155 8.518555 28 C 6.746621 12.188970 9.271735 9.107838 9.025410 29 C 6.300378 11.259204 8.072051 8.381724 8.327968 30 C 4.995661 10.007308 6.871798 7.002019 6.964626 31 C 8.168895 13.495457 10.515166 10.530642 10.440651 32 H 8.279961 5.354386 5.189011 5.585651 6.052752 33 H 5.063367 5.665238 5.461221 2.689059 3.346025 34 H 4.731056 2.552091 4.517681 2.432074 1.978185 35 H 8.028240 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194333 3.367951 3.644616 37 H 2.414782 9.142710 7.646037 5.189883 5.071796 38 H 4.376776 10.838669 8.782635 7.122116 7.016975 39 H 6.727283 12.830884 10.437954 9.398327 9.282536 40 H 7.132944 11.617375 8.206395 9.012354 8.971454 41 H 4.948444 9.342728 5.934935 6.573761 6.569017 42 H 4.906928 6.217464 2.327462 3.293060 4.057093 43 H 3.944131 6.634432 3.887767 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970966 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799756 14.336608 13 C 3.584748 2.424092 1.438577 4.690169 12.118505 14 C 4.257225 3.344781 2.455037 3.765490 11.340352 15 C 4.250775 3.179456 2.853111 4.621742 12.013103 16 C 4.128960 3.707501 3.435530 5.555868 12.865207 17 C 4.739477 4.269673 4.386700 6.596364 13.653336 18 C 5.442746 4.455821 4.869031 6.835578 13.626779 19 C 5.496149 3.992868 4.448829 6.124673 12.862962 20 C 4.920892 3.306763 3.458128 5.023965 12.074675 21 C 5.697209 4.539465 3.750746 2.372510 9.903792 22 C 6.706238 5.797480 4.853113 1.337956 8.877898 23 C 8.483336 7.956757 6.840792 2.298984 7.750851 24 C 8.862138 7.982521 7.015906 1.337236 6.839945 25 C 10.280804 9.280531 8.375349 2.432201 5.372172 26 C 11.296739 10.455787 9.466799 3.707314 4.818527 27 C 12.609025 11.668519 10.729084 4.845614 3.498969 28 C 12.992477 11.834469 11.018375 5.045459 2.586909 29 C 12.126352 10.815531 10.102159 4.204042 3.501724 30 C 10.758551 9.499742 8.753987 2.822806 4.819816 31 C 14.394060 13.180927 12.398161 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314731 33 H 2.145550 3.227011 2.126848 6.626835 14.082098 34 H 3.977159 4.111131 3.583503 5.762957 13.094665 35 H 6.245296 5.346591 5.871733 7.753984 14.288318 36 H 6.177095 4.664122 4.143041 2.547604 9.700061 37 H 9.221229 8.864562 7.693170 3.331043 7.686493 38 H 11.161218 10.527298 9.446388 4.062429 5.616075 39 H 13.418410 12.578643 11.588913 5.805577 3.479034 40 H 12.606874 11.148140 10.544994 4.840407 3.483190 41 H 10.143001 8.741460 8.103955 2.459251 5.636616 42 H 4.201460 2.488775 2.046042 4.767823 11.960937 43 H 4.001979 3.235301 2.078205 4.646495 11.917002 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068249 3.706991 3.553291 2.558529 1.394249 17 C 4.464843 4.654804 4.681796 3.822807 2.388312 18 C 4.829430 5.421920 5.065573 4.349001 2.789473 19 C 4.705824 5.310037 4.400141 3.843200 2.413313 20 C 4.257867 4.454657 3.135557 2.574508 1.390433 21 C 5.586400 4.609422 2.504910 1.470089 2.418535 22 C 6.775696 5.522048 3.585309 2.558310 3.597329 23 C 8.810226 7.226374 5.645939 4.717364 5.816124 24 C 8.980096 7.635353 5.698170 4.777196 5.733533 25 C 10.333737 9.060111 7.016696 6.142638 7.003920 26 C 11.459236 10.042830 8.131862 7.273152 8.208381 27 C 12.714985 11.361654 9.365698 8.529210 9.400260 28 C 12.954631 11.784583 9.624470 8.810890 9.551333 29 C 11.976516 10.966115 8.708467 7.909772 8.544231 30 C 10.638503 9.595858 7.369712 6.539948 7.217711 31 C 14.323017 13.191639 10.995855 10.203599 10.903061 32 H 1.077182 3.124939 4.439164 5.192284 4.710313 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270105 3.491406 3.787467 2.786791 2.173575 35 H 5.594878 6.364035 6.135845 5.428994 3.869163 36 H 5.832934 5.199586 2.906645 2.184959 2.662870 37 H 9.652971 7.958315 6.555198 5.661019 6.775027 38 H 11.450501 9.888728 8.170401 7.317121 8.344225 39 H 13.592626 12.154210 10.243047 9.413919 10.328688 40 H 12.348765 11.493764 9.159880 8.402479 8.915607 41 H 9.914929 9.036210 6.734840 5.929257 6.484231 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541750 4.672919 4.970161 4.255709 2.982604 22 C 4.477657 5.648432 6.065567 5.463698 4.270986 23 C 6.409064 7.601726 8.196464 7.757483 6.631765 24 C 6.519623 7.605291 7.969091 7.362834 6.276769 25 C 7.820441 8.817032 9.060647 8.394183 7.386406 26 C 8.935006 9.967858 10.305218 9.708631 8.692772 27 C 10.156695 11.126658 11.373069 10.732988 9.773902 28 C 10.394766 11.263633 11.339568 10.606141 9.728408 29 C 9.460375 10.265139 10.226475 9.421729 8.585556 30 C 8.139184 9.001246 9.030706 8.243695 7.338585 31 C 11.752275 12.573109 12.587740 11.835157 11.010175 32 H 4.711198 4.820896 5.014515 4.970341 4.786033 33 H 4.038456 5.139226 6.064690 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893363 2.680818 37 H 7.262558 8.460761 9.133939 8.766011 7.656203 38 H 8.974783 10.075849 10.551234 10.042962 8.984567 39 H 11.033675 12.027613 12.334351 11.736893 10.766963 40 H 9.877124 10.584397 10.405816 9.537270 8.792074 41 H 7.477819 8.271785 8.187992 7.327412 6.460657 42 H 4.063710 5.011431 5.099785 4.184249 2.939017 43 H 4.395956 5.620864 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719320 3.011774 2.500730 1.397178 27 C 7.205018 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253065 2.785265 29 C 6.454875 5.534887 4.956619 3.746843 2.414286 30 C 5.092364 4.154117 3.784285 2.471717 1.397916 31 C 8.775004 7.728046 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825942 9.944631 11.274392 33 H 4.644020 5.315297 6.714491 7.299644 8.749061 34 H 3.870529 4.583441 6.219688 6.559719 7.924871 35 H 6.000105 7.053451 9.130944 8.871189 9.900858 36 H 1.080614 2.084953 4.448921 3.860596 4.914488 37 H 4.827792 3.478534 1.077196 2.227838 2.931298 38 H 6.191056 4.831546 2.704729 2.735679 2.158688 39 H 8.137436 6.859312 5.045371 4.639825 3.394118 40 H 6.934147 6.174693 5.898710 4.612131 3.394926 41 H 4.461765 3.764196 4.055201 2.659208 2.141463 42 H 2.690031 3.883690 6.084168 5.897230 7.090288 43 H 2.824692 3.557198 5.283775 5.475859 6.797075 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422923 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447207 3.708840 32 H 12.433714 13.669897 13.855807 12.831335 11.510475 33 H 9.619320 10.968809 11.509261 10.800009 9.427962 34 H 8.924515 10.201550 10.579950 9.758803 8.417824 35 H 11.140942 12.162577 12.076051 10.946876 9.806304 36 H 6.237848 7.306338 7.293497 6.203938 4.908267 37 H 2.876027 4.206240 5.250980 5.289532 4.302840 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288248 9.436577 9.547715 8.533195 7.248817 43 H 7.799622 9.052629 9.415958 8.609914 7.284266 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928817 4.153570 0.000000 34 H 11.964317 4.994229 3.572081 0.000000 35 H 13.280460 5.614159 7.027092 4.251232 0.000000 36 H 8.608949 6.639789 5.408614 4.507399 5.821525 37 H 6.581287 10.686171 7.341757 6.964650 10.052446 38 H 4.567735 12.459300 9.360154 8.835091 11.415513 39 H 2.664615 14.568433 11.695922 11.010570 13.124765 40 H 2.667203 13.149467 11.415257 10.275603 11.068300 41 H 4.584696 10.739288 8.978295 7.870163 8.950806 42 H 10.869887 4.577122 3.827890 4.524860 6.133987 43 H 10.791526 5.146400 2.780893 4.434264 7.180138 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589920 2.204805 0.000000 39 H 8.304156 4.648186 2.447510 0.000000 40 H 6.526451 6.310849 4.945001 4.290606 0.000000 41 H 4.100047 4.783142 4.286676 4.943769 2.473745 42 H 2.673122 7.055219 8.455072 10.365391 8.872111 43 H 3.378780 6.106331 7.748917 9.869359 9.142149 41 42 43 41 H 0.000000 42 H 6.512701 0.000000 43 H 6.771133 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356215 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709585641 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357463732 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2117. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2676 237. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2117. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2676 237. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 A.U. after 5 cycles NFock= 5 Conv=0.83D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000549 -0.000000149 -0.000000358 2 9 -0.000001729 0.000001601 0.000000705 3 9 0.000000231 -0.000000022 0.000000067 4 8 -0.000001129 0.000000027 -0.000000412 5 1 -0.000001231 0.000000381 -0.000000162 6 7 -0.000002129 -0.000000228 -0.000000981 7 7 -0.000001109 -0.000000330 -0.000000722 8 7 -0.000001156 -0.000000434 -0.000000786 9 7 0.000000605 -0.000000168 0.000000100 10 7 0.000003293 -0.000000413 0.000000932 11 6 -0.000001648 -0.000000188 -0.000000826 12 6 -0.000001792 -0.000000339 -0.000001018 13 6 -0.000000646 -0.000000519 -0.000000718 14 6 -0.000000644 -0.000000110 -0.000000219 15 6 -0.000000693 0.000000517 0.000000041 16 6 -0.000001227 0.000000802 0.000000210 17 6 -0.000001233 0.000001185 0.000000539 18 6 -0.000000736 0.000001198 0.000000751 19 6 -0.000000207 0.000000729 0.000000631 20 6 -0.000000206 0.000000433 0.000000267 21 6 -0.000000027 -0.000000142 -0.000000103 22 6 0.000000088 -0.000000088 -0.000000139 23 6 0.000000005 -0.000000199 -0.000000135 24 6 0.000000553 -0.000000209 0.000000042 25 6 0.000001191 -0.000000265 0.000000252 26 6 0.000001184 -0.000000317 0.000000177 27 6 0.000001752 -0.000000340 0.000000353 28 6 0.000002273 -0.000000340 0.000000582 29 6 0.000002237 -0.000000288 0.000000660 30 6 0.000001708 -0.000000221 0.000000490 31 6 0.000002837 -0.000000394 0.000000747 32 1 -0.000001766 -0.000000115 -0.000000793 33 1 -0.000001964 -0.000000383 -0.000001086 34 1 -0.000001583 0.000000820 0.000000088 35 1 -0.000000777 0.000001549 0.000001020 36 1 0.000000379 -0.000000123 0.000000032 37 1 -0.000000109 -0.000000238 -0.000000223 38 1 0.000000790 -0.000000372 -0.000000017 39 1 0.000001746 -0.000000430 0.000000308 40 1 0.000002675 -0.000000247 0.000000834 41 1 0.000001689 -0.000000168 0.000000506 42 1 -0.000000241 -0.000000643 -0.000000649 43 1 -0.000000707 -0.000000819 -0.000000986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003293 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000021 Search for a local minimum. Step number 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= 3.91D-11 DEPred=-1.07D-11 R=-3.65D+00 Trust test=-3.65D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-1.06117543D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004265 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 -0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 0.00000 0.00000 2.91887 R19 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 -0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 -0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 -0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 -0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 -0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 -0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 -0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 -0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 -0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 -0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 -0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 -0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 -0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 -0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00001 -0.00001 3.13431 D5 -2.85223 0.00000 0.00000 0.00000 0.00000 -2.85223 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09302 D46 -3.03093 0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90182 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08543 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00001 0.00001 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07771 0.00000 0.00000 0.00007 0.00007 -3.07764 D80 0.06456 0.00000 0.00000 0.00007 0.00007 0.06463 D81 0.07529 0.00000 0.00000 0.00007 0.00007 0.07536 D82 -3.06562 0.00000 0.00000 0.00007 0.00007 -3.06555 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00001 0.00001 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00001 0.00001 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 -0.00000 0.00000 -0.00001 -0.00001 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.154462D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233961 5.336064 7.763112 2 9 0 -0.209396 7.358294 1.454095 3 9 0 3.029561 10.099840 4.840817 4 8 0 2.783120 5.893664 5.091162 5 1 0 1.838032 5.707576 5.036008 6 7 0 4.851962 6.240103 1.504170 7 7 0 4.808769 8.241227 2.550054 8 7 0 4.710838 7.232896 3.444446 9 7 0 1.916307 7.709221 8.767770 10 7 0 -0.156707 9.187805 15.911229 11 6 0 4.895029 7.593321 1.406768 12 6 0 4.725913 6.052014 2.801497 13 6 0 4.463367 7.507973 4.834624 14 6 0 2.973939 7.286568 5.178663 15 6 0 2.074391 8.054484 4.161650 16 6 0 1.282076 7.344793 3.260259 17 6 0 0.549361 8.050820 2.323634 18 6 0 0.525415 9.443980 2.303927 19 6 0 1.347054 10.131596 3.171365 20 6 0 2.119891 9.440135 4.055791 21 6 0 2.621981 7.813804 6.505053 22 6 0 2.249851 7.098283 7.625129 23 6 0 1.780198 5.496557 9.376802 24 6 0 1.658572 6.838350 9.749277 25 6 0 1.271825 7.320941 11.080666 26 6 0 1.069442 6.441032 12.146923 27 6 0 0.701861 6.917132 13.391370 28 6 0 0.532262 8.290730 13.584713 29 6 0 0.734557 9.179566 12.524837 30 6 0 1.101579 8.693337 11.284908 31 6 0 0.152075 8.786244 14.868943 32 1 0 4.999130 8.114549 0.469856 33 1 0 4.645926 5.110872 3.316839 34 1 0 1.267078 6.266256 3.226282 35 1 0 -0.180074 9.936470 1.642535 36 1 0 2.637969 8.887358 6.627331 37 1 0 1.614043 4.623523 9.985535 38 1 0 1.201980 5.376806 12.016289 39 1 0 0.547099 6.233945 14.213276 40 1 0 0.602702 10.240430 12.678909 41 1 0 1.259805 9.370011 10.458548 42 1 0 4.745253 8.537386 5.020329 43 1 0 5.057006 6.840049 5.455608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061381 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780625 4.443752 4.555198 0.964812 0.000000 6 N 6.844383 5.183648 5.417742 4.155314 4.673461 7 N 6.499660 5.211782 3.444941 4.008931 4.628675 8 N 5.327642 5.309041 3.604985 2.867283 3.621144 9 N 2.596559 7.624409 4.730260 4.191070 4.235417 10 N 9.324324 14.572529 11.555871 11.686223 11.591437 11 C 7.251179 5.110052 4.642769 4.574248 5.106138 12 C 5.598217 5.280069 4.839559 3.007006 3.667633 13 C 4.273580 5.769323 2.962029 2.344149 3.189729 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515063 3.609878 2.357350 2.456711 2.515620 16 C 5.021630 2.342413 3.625211 2.776889 2.478478 17 C 6.308383 1.345883 4.084861 4.159593 3.808995 18 C 7.042500 2.369018 3.624460 5.046846 4.811231 19 C 6.698349 3.614244 2.370423 4.869083 4.825962 20 C 5.531785 4.065521 1.370758 3.753574 3.869401 21 C 2.805792 5.808301 2.856881 2.389977 2.684933 22 C 1.767684 6.648094 4.167697 2.855954 2.967694 23 C 1.683940 8.378176 6.582271 4.419305 4.346305 24 C 2.555932 8.518784 6.050613 4.884166 4.850336 25 C 3.983919 9.739932 7.053200 6.339976 6.281833 26 C 4.668497 10.808024 8.402865 7.281489 7.189840 27 C 6.043542 11.980132 9.415933 8.618155 8.518567 28 C 6.746619 12.188986 9.271737 9.107837 9.025413 29 C 6.300377 11.259192 8.072058 8.381724 8.327961 30 C 4.995660 10.007291 6.871804 7.002017 6.964617 31 C 8.168894 13.495475 10.515169 10.530642 10.440654 32 H 8.279959 5.354380 5.189015 5.585651 6.052752 33 H 5.063362 5.665234 5.461223 2.689058 3.346023 34 H 4.731061 2.552091 4.517681 2.432074 1.978186 35 H 8.028248 2.585220 4.534033 6.084227 5.785495 36 H 3.750322 6.099828 2.194332 3.367951 3.644616 37 H 2.414783 9.142723 7.646037 5.189884 5.071801 38 H 4.376775 10.838736 8.782625 7.122116 7.017000 39 H 6.727282 12.830945 10.437949 9.398328 9.282555 40 H 7.132943 11.617343 8.206406 9.012353 8.971440 41 H 4.948443 9.342683 5.934946 6.573759 6.568996 42 H 4.906925 6.217461 2.327463 3.293061 4.057093 43 H 3.944126 6.634431 3.887768 2.489784 3.438074 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970964 6.878181 6.031093 0.000000 10 N 15.535091 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799753 14.336605 13 C 3.584748 2.424092 1.438577 4.690167 12.118503 14 C 4.257224 3.344781 2.455037 3.765490 11.340353 15 C 4.250774 3.179456 2.853111 4.621746 12.013110 16 C 4.128956 3.707499 3.435528 5.555874 12.865218 17 C 4.739472 4.269670 4.386697 6.596372 13.653351 18 C 5.442743 4.455818 4.869029 6.835586 13.626797 19 C 5.496148 3.992868 4.448829 6.124679 12.862976 20 C 4.920893 3.306765 3.458129 5.023969 12.074684 21 C 5.697208 4.539466 3.750746 2.372510 9.903794 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483333 7.956755 6.840788 2.298984 7.750848 24 C 8.862134 7.982519 7.015902 1.337236 6.839944 25 C 10.280801 9.280530 8.375346 2.432201 5.372172 26 C 11.296727 10.455772 9.466781 3.707312 4.818527 27 C 12.609014 11.668507 10.729069 4.845613 3.498969 28 C 12.992475 11.834469 11.018372 5.045460 2.586909 29 C 12.126358 10.815543 10.102170 4.204045 3.501724 30 C 10.758558 9.499755 8.753999 2.822809 4.819816 31 C 14.394058 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314734 33 H 2.145550 3.227011 2.126848 6.626832 14.082093 34 H 3.977154 4.111128 3.583500 5.762963 13.094674 35 H 6.245291 5.346587 5.871730 7.753994 14.288340 36 H 6.177095 4.664124 4.143041 2.547604 9.700064 37 H 9.221226 8.864561 7.693167 3.331043 7.686487 38 H 11.161196 10.527271 9.446356 4.062425 5.616076 39 H 13.418393 12.578624 11.588889 5.805576 3.479034 40 H 12.606887 11.148162 10.545015 4.840411 3.483190 41 H 10.143017 8.741485 8.103981 2.459257 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960935 43 H 4.001980 3.235300 2.078205 4.646490 11.916995 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590330 2.541412 1.559871 0.000000 16 C 4.068246 3.706987 3.553290 2.558529 1.394249 17 C 4.464839 4.654801 4.681795 3.822807 2.388312 18 C 4.829427 5.421918 5.065572 4.349001 2.789473 19 C 4.705823 5.310036 4.400140 3.843200 2.413313 20 C 4.257868 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504909 1.470089 2.418537 22 C 6.775696 5.522046 3.585307 2.558310 3.597331 23 C 8.810223 7.226369 5.645934 4.717364 5.816128 24 C 8.980094 7.635349 5.698165 4.777195 5.733538 25 C 10.333736 9.060107 7.016692 6.142638 7.003925 26 C 11.459225 10.042814 8.131840 7.273149 8.208394 27 C 12.714975 11.361639 9.365679 8.529207 9.400273 28 C 12.954631 11.784579 9.624467 8.810891 9.551339 29 C 11.976525 10.966122 8.708480 7.909775 8.544229 30 C 10.638513 9.595866 7.369727 6.539951 7.217707 31 C 14.323017 13.191636 10.995852 10.203600 10.903067 32 H 1.077182 3.124939 4.439164 5.192285 4.710314 33 H 3.142129 1.075976 2.843078 3.315959 3.998919 34 H 4.270101 3.491401 3.787465 2.786791 2.173575 35 H 5.594873 6.364031 6.135843 5.428995 3.869163 36 H 5.832935 5.199586 2.906645 2.184959 2.662871 37 H 9.652969 7.958312 6.555196 5.661019 6.775031 38 H 11.450479 9.888700 8.170363 7.317113 8.344244 39 H 13.592611 12.154189 10.243019 9.413915 10.328706 40 H 12.348782 11.493779 9.159905 8.402485 8.915600 41 H 9.914948 9.036229 6.734873 5.929264 6.484217 42 H 3.737849 3.331765 1.083346 2.174205 2.846757 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384238 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541752 4.672922 4.970164 4.255711 2.982606 22 C 4.477661 5.648437 6.065572 5.463703 4.270988 23 C 6.409072 7.601736 8.196474 7.757490 6.631769 24 C 6.519631 7.605301 7.969102 7.362842 6.276774 25 C 7.820450 8.817045 9.060660 8.394193 7.386411 26 C 8.935033 9.967894 10.305253 9.708655 8.692784 27 C 10.156720 11.126693 11.373104 10.733013 9.773914 28 C 10.394776 11.263647 11.339584 10.606153 9.728415 29 C 9.460369 10.265130 10.226469 9.421727 8.585557 30 C 8.139174 9.001234 9.030695 8.243690 7.338584 31 C 11.752286 12.573124 12.587757 11.835171 11.010183 32 H 4.711196 4.820892 5.014512 4.970341 4.786035 33 H 4.038452 5.139222 6.064687 6.009276 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856325 4.844021 3.893365 2.680819 37 H 7.262566 8.460771 9.133949 8.766018 7.656207 38 H 8.974823 10.075903 10.551285 10.042995 8.984583 39 H 11.033711 12.027661 12.334399 11.736925 10.766979 40 H 9.877106 10.584373 10.405794 9.537258 8.792070 41 H 7.477791 8.271748 8.187957 7.327390 6.460647 42 H 4.063708 5.011429 5.099783 4.184247 2.939016 43 H 4.395956 5.620863 6.103185 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547542 1.468014 0.000000 26 C 6.010456 4.719318 3.011774 2.500729 1.397178 27 C 7.205015 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203005 4.253064 2.785264 29 C 6.454880 5.534888 4.956616 3.746843 2.414285 30 C 5.092368 4.154120 3.784283 2.471717 1.397916 31 C 8.775005 7.728047 6.605788 5.681092 4.213312 32 H 6.493450 7.732352 9.825940 9.944630 11.274391 33 H 4.644018 5.315294 6.714485 7.299638 8.749055 34 H 3.870531 4.583445 6.219696 6.559727 7.924880 35 H 6.000109 7.053458 9.130957 8.871202 9.900874 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931295 38 H 6.191048 4.831542 2.704730 2.735677 2.158687 39 H 8.137432 6.859310 5.045370 4.639825 3.394118 40 H 6.934154 6.174696 5.898706 4.612131 3.394926 41 H 4.461773 3.764200 4.055198 2.659209 2.141463 42 H 2.690030 3.883689 6.084164 5.897226 7.090284 43 H 2.824691 3.557194 5.283768 5.475851 6.797067 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447206 3.708839 32 H 12.433705 13.669889 13.855808 12.831345 11.510485 33 H 9.619301 10.968792 11.509256 10.800014 9.427968 34 H 8.924542 10.201575 10.579959 9.758795 8.417812 35 H 11.140985 12.162621 12.076071 10.946869 9.806292 36 H 6.237844 7.306335 7.293499 6.203945 4.908275 37 H 2.876026 4.206237 5.250975 5.289525 4.302834 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288223 9.436556 9.547712 8.533213 7.248837 43 H 7.799588 9.052599 9.415951 8.609930 7.284286 31 32 33 34 35 31 C 0.000000 32 H 15.207854 0.000000 33 H 12.928811 4.153570 0.000000 34 H 11.964327 4.994226 3.572077 0.000000 35 H 13.280482 5.614154 7.027089 4.251232 0.000000 36 H 8.608952 6.639790 5.408614 4.507400 5.821528 37 H 6.581281 10.686170 7.341753 6.964658 10.052458 38 H 4.567735 12.459282 9.360123 8.835133 11.415576 39 H 2.664615 14.568420 11.695898 11.010606 13.124824 40 H 2.667203 13.149484 11.415270 10.275583 11.068273 41 H 4.584696 10.739306 8.978312 7.870134 8.950765 42 H 10.869885 4.577122 3.827890 4.524858 6.133985 43 H 10.791519 5.146400 2.780895 4.434263 7.180136 36 37 38 39 40 36 H 0.000000 37 H 5.523247 0.000000 38 H 6.589910 2.204810 0.000000 39 H 8.304150 4.648185 2.447512 0.000000 40 H 6.526462 6.310841 4.945002 4.290606 0.000000 41 H 4.100062 4.783135 4.286676 4.943769 2.473746 42 H 2.673122 7.055216 8.455029 10.365357 8.872144 43 H 3.378779 6.106326 7.748860 9.869315 9.142182 41 42 43 41 H 0.000000 42 H 6.512744 0.000000 43 H 6.771177 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356220 0.0584773 0.0557155 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708160152 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356038224 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= -0.000063 0.000036 -0.000020 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1475. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1692 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3190. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1928 1813. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000518 -0.000000133 -0.000000295 2 9 -0.000001740 0.000001563 0.000000675 3 9 0.000000289 -0.000000015 0.000000103 4 8 -0.000001166 0.000000039 -0.000000427 5 1 -0.000001230 0.000000358 -0.000000157 6 7 -0.000002097 -0.000000185 -0.000001022 7 7 -0.000001077 -0.000000342 -0.000000702 8 7 -0.000001199 -0.000000411 -0.000000862 9 7 0.000000610 -0.000000160 0.000000073 10 7 0.000003292 -0.000000419 0.000000913 11 6 -0.000001687 -0.000000223 -0.000000830 12 6 -0.000001781 -0.000000334 -0.000000952 13 6 -0.000000672 -0.000000532 -0.000000698 14 6 -0.000000617 0.000000021 -0.000000358 15 6 -0.000000648 0.000000279 0.000000139 16 6 -0.000001155 0.000000822 0.000000259 17 6 -0.000001219 0.000001213 0.000000570 18 6 -0.000000754 0.000001212 0.000000753 19 6 -0.000000287 0.000000873 0.000000541 20 6 -0.000000228 0.000000370 0.000000268 21 6 -0.000000061 -0.000000073 -0.000000111 22 6 -0.000000000 -0.000000167 -0.000000049 23 6 0.000000021 -0.000000215 -0.000000213 24 6 0.000000642 -0.000000215 0.000000060 25 6 0.000001150 -0.000000247 0.000000216 26 6 0.000001183 -0.000000351 0.000000180 27 6 0.000001704 -0.000000396 0.000000354 28 6 0.000002268 -0.000000340 0.000000605 29 6 0.000002287 -0.000000248 0.000000651 30 6 0.000001722 -0.000000222 0.000000458 31 6 0.000002837 -0.000000375 0.000000788 32 1 -0.000001770 -0.000000118 -0.000000784 33 1 -0.000001959 -0.000000380 -0.000001097 34 1 -0.000001582 0.000000821 0.000000093 35 1 -0.000000763 0.000001538 0.000001048 36 1 0.000000363 -0.000000133 0.000000036 37 1 -0.000000111 -0.000000219 -0.000000254 38 1 0.000000751 -0.000000350 -0.000000005 39 1 0.000001732 -0.000000432 0.000000298 40 1 0.000002691 -0.000000235 0.000000837 41 1 0.000001717 -0.000000168 0.000000529 42 1 -0.000000237 -0.000000657 -0.000000658 43 1 -0.000000702 -0.000000818 -0.000000974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003292 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000022 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= -5.55D-11 DEPred=-1.15D-11 R= 4.81D+00 Trust test= 4.81D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-1.18291790D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004471 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 -0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91887 -0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 -0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 -0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 -0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 -0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 -0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 -0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00001 0.00001 3.13432 D5 -2.85223 -0.00000 0.00000 -0.00000 -0.00000 -2.85223 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09302 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90182 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08543 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00001 -0.00001 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00001 -0.00001 0.00169 D79 -3.07764 -0.00000 0.00000 -0.00007 -0.00007 -3.07771 D80 0.06463 -0.00000 0.00000 -0.00007 -0.00007 0.06456 D81 0.07536 -0.00000 0.00000 -0.00007 -0.00007 0.07529 D82 -3.06555 -0.00000 0.00000 -0.00007 -0.00007 -3.06562 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00001 -0.00001 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00001 -0.00001 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 0.00000 0.00000 0.00001 0.00001 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000272 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.269520D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233986 5.336064 7.763116 2 9 0 -0.209407 7.358260 1.454112 3 9 0 3.029543 10.099842 4.840811 4 8 0 2.783142 5.893664 5.091165 5 1 0 1.838056 5.707567 5.036015 6 7 0 4.851970 6.240120 1.504165 7 7 0 4.808758 8.241244 2.550047 8 7 0 4.710841 7.232913 3.444440 9 7 0 1.916312 7.709220 8.767770 10 7 0 -0.156720 9.187812 15.911221 11 6 0 4.895021 7.593338 1.406762 12 6 0 4.725927 6.052031 2.801493 13 6 0 4.463372 7.507988 4.834619 14 6 0 2.973948 7.286570 5.178664 15 6 0 2.074388 8.054475 4.161654 16 6 0 1.282074 7.344776 3.260267 17 6 0 0.549348 8.050795 2.323646 18 6 0 0.525388 9.443954 2.303937 19 6 0 1.347026 10.131580 3.171369 20 6 0 2.119874 9.440127 4.055791 21 6 0 2.621987 7.813805 6.505054 22 6 0 2.249863 7.098282 7.625131 23 6 0 1.780218 5.496556 9.376805 24 6 0 1.658581 6.838348 9.749278 25 6 0 1.271828 7.320941 11.080665 26 6 0 1.069365 6.441026 12.146903 27 6 0 0.701780 6.917128 13.391349 28 6 0 0.532257 8.290733 13.584709 29 6 0 0.734632 9.179574 12.524852 30 6 0 1.101656 8.693343 11.284925 31 6 0 0.152066 8.786249 14.868937 32 1 0 4.999113 8.114566 0.469849 33 1 0 4.645951 5.110888 3.316836 34 1 0 1.267086 6.266238 3.226293 35 1 0 -0.180110 9.936437 1.642549 36 1 0 2.637967 8.887360 6.627330 37 1 0 1.614075 4.623521 9.985539 38 1 0 1.201838 5.376794 12.016254 39 1 0 0.546954 6.233937 14.213239 40 1 0 0.602835 10.240443 12.678937 41 1 0 1.259943 9.370022 10.458579 42 1 0 4.745249 8.537404 5.020323 43 1 0 5.057019 6.840070 5.455602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061373 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780622 4.443751 4.555198 0.964812 0.000000 6 N 6.844386 5.183654 5.417738 4.155315 4.673463 7 N 6.499662 5.211786 3.444936 4.008931 4.628675 8 N 5.327645 5.309044 3.604981 2.867283 3.621144 9 N 2.596559 7.624399 4.730261 4.191070 4.235415 10 N 9.324326 14.572510 11.555867 11.686223 11.591434 11 C 7.251182 5.110057 4.642764 4.574249 5.106138 12 C 5.598221 5.280074 4.839556 3.007007 3.667635 13 C 4.273583 5.769325 2.962027 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408634 1.950346 15 C 4.515060 3.609878 2.357350 2.456711 2.515620 16 C 5.021624 2.342412 3.625211 2.776889 2.478477 17 C 6.308376 1.345883 4.084860 4.159592 3.808993 18 C 7.042493 2.369018 3.624460 5.046845 4.811230 19 C 6.698344 3.614244 2.370423 4.869083 4.825962 20 C 5.531782 4.065520 1.370758 3.753574 3.869401 21 C 2.805792 5.808298 2.856882 2.389977 2.684932 22 C 1.767684 6.648088 4.167697 2.855955 2.967692 23 C 1.683940 8.378163 6.582271 4.419306 4.346301 24 C 2.555932 8.518771 6.050614 4.884166 4.850333 25 C 3.983919 9.739916 7.053200 6.339976 6.281830 26 C 4.668498 10.807977 8.402870 7.281489 7.189825 27 C 6.043544 11.980087 9.415936 8.618155 8.518554 28 C 6.746621 12.188969 9.271735 9.107838 9.025410 29 C 6.300378 11.259205 8.072051 8.381725 8.327969 30 C 4.995662 10.007309 6.871797 7.002019 6.964627 31 C 8.168895 13.495456 10.515166 10.530642 10.440651 32 H 8.279961 5.354386 5.189010 5.585651 6.052752 33 H 5.063367 5.665238 5.461221 2.689059 3.346025 34 H 4.731056 2.552091 4.517681 2.432074 1.978185 35 H 8.028240 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099825 2.194333 3.367951 3.644616 37 H 2.414782 9.142710 7.646037 5.189883 5.071796 38 H 4.376777 10.838666 8.782635 7.122117 7.016974 39 H 6.727283 12.830881 10.437954 9.398327 9.282535 40 H 7.132944 11.617377 8.206395 9.012354 8.971455 41 H 4.948444 9.342731 5.934934 6.573761 6.569018 42 H 4.906928 6.217464 2.327462 3.293060 4.057093 43 H 3.944131 6.634432 3.887767 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970966 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799756 14.336608 13 C 3.584748 2.424092 1.438577 4.690169 12.118505 14 C 4.257225 3.344781 2.455037 3.765490 11.340352 15 C 4.250775 3.179456 2.853111 4.621742 12.013103 16 C 4.128960 3.707501 3.435531 5.555868 12.865207 17 C 4.739477 4.269673 4.386700 6.596363 13.653335 18 C 5.442746 4.455821 4.869031 6.835577 13.626778 19 C 5.496149 3.992869 4.448830 6.124673 12.862961 20 C 4.920892 3.306763 3.458128 5.023965 12.074675 21 C 5.697209 4.539465 3.750746 2.372510 9.903792 22 C 6.706238 5.797480 4.853114 1.337956 8.877898 23 C 8.483337 7.956757 6.840792 2.298984 7.750851 24 C 8.862138 7.982521 7.015906 1.337236 6.839945 25 C 10.280804 9.280532 8.375350 2.432201 5.372172 26 C 11.296740 10.455787 9.466799 3.707314 4.818527 27 C 12.609026 11.668520 10.729085 4.845614 3.498969 28 C 12.992477 11.834469 11.018375 5.045459 2.586909 29 C 12.126351 10.815530 10.102158 4.204042 3.501724 30 C 10.758551 9.499741 8.753986 2.822805 4.819816 31 C 14.394060 13.180927 12.398161 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314731 33 H 2.145550 3.227011 2.126848 6.626835 14.082098 34 H 3.977159 4.111131 3.583503 5.762957 13.094664 35 H 6.245296 5.346591 5.871733 7.753983 14.288316 36 H 6.177095 4.664122 4.143041 2.547604 9.700061 37 H 9.221229 8.864562 7.693170 3.331043 7.686493 38 H 11.161219 10.527299 9.446389 4.062429 5.616075 39 H 13.418411 12.578644 11.588914 5.805577 3.479034 40 H 12.606874 11.148139 10.544993 4.840407 3.483190 41 H 10.143001 8.741459 8.103954 2.459251 5.636616 42 H 4.201460 2.488775 2.046042 4.767823 11.960937 43 H 4.001979 3.235301 2.078205 4.646495 11.917002 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068249 3.706991 3.553291 2.558529 1.394249 17 C 4.464843 4.654804 4.681796 3.822807 2.388312 18 C 4.829430 5.421921 5.065574 4.349001 2.789473 19 C 4.705824 5.310037 4.400141 3.843200 2.413313 20 C 4.257867 4.454657 3.135557 2.574508 1.390433 21 C 5.586400 4.609422 2.504910 1.470089 2.418535 22 C 6.775696 5.522048 3.585309 2.558310 3.597328 23 C 8.810226 7.226374 5.645939 4.717364 5.816123 24 C 8.980096 7.635353 5.698170 4.777196 5.733533 25 C 10.333738 9.060111 7.016696 6.142638 7.003920 26 C 11.459237 10.042831 8.131863 7.273152 8.208380 27 C 12.714985 11.361654 9.365699 8.529210 9.400260 28 C 12.954631 11.784583 9.624470 8.810890 9.551333 29 C 11.976515 10.966115 8.708466 7.909771 8.544231 30 C 10.638503 9.595858 7.369712 6.539948 7.217711 31 C 14.323017 13.191639 10.995855 10.203599 10.903060 32 H 1.077182 3.124939 4.439164 5.192284 4.710314 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270105 3.491406 3.787467 2.786791 2.173575 35 H 5.594878 6.364035 6.135845 5.428994 3.869163 36 H 5.832934 5.199586 2.906645 2.184959 2.662870 37 H 9.652971 7.958316 6.555199 5.661019 6.775027 38 H 11.450502 9.888730 8.170403 7.317121 8.344224 39 H 13.592627 12.154211 10.243049 9.413919 10.328687 40 H 12.348764 11.493763 9.159879 8.402479 8.915607 41 H 9.914928 9.036209 6.734839 5.929257 6.484231 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541750 4.672919 4.970161 4.255709 2.982604 22 C 4.477656 5.648431 6.065566 5.463698 4.270986 23 C 6.409063 7.601726 8.196463 7.757482 6.631765 24 C 6.519623 7.605290 7.969091 7.362833 6.276769 25 C 7.820440 8.817032 9.060646 8.394182 7.386405 26 C 8.935005 9.967857 10.305216 9.708630 8.692771 27 C 10.156694 11.126656 11.373067 10.732987 9.773901 28 C 10.394766 11.263632 11.339567 10.606140 9.728407 29 C 9.460376 10.265139 10.226475 9.421729 8.585556 30 C 8.139184 9.001247 9.030706 8.243696 7.338585 31 C 11.752275 12.573108 12.587739 11.835156 11.010174 32 H 4.711198 4.820897 5.014515 4.970342 4.786033 33 H 4.038456 5.139226 6.064690 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844018 3.893363 2.680818 37 H 7.262557 8.460760 9.133939 8.766011 7.656203 38 H 8.974781 10.075847 10.551232 10.042961 8.984567 39 H 11.033674 12.027610 12.334349 11.736891 10.766962 40 H 9.877125 10.584399 10.405817 9.537270 8.792074 41 H 7.477821 8.271786 8.187993 7.327413 6.460657 42 H 4.063710 5.011431 5.099785 4.184249 2.939017 43 H 4.395956 5.620864 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010460 4.719321 3.011774 2.500730 1.397178 27 C 7.205018 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253065 2.785265 29 C 6.454875 5.534886 4.956619 3.746843 2.414286 30 C 5.092363 4.154117 3.784286 2.471717 1.397916 31 C 8.775004 7.728046 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825942 9.944631 11.274392 33 H 4.644020 5.315297 6.714491 7.299644 8.749062 34 H 3.870529 4.583440 6.219688 6.559719 7.924871 35 H 6.000105 7.053451 9.130944 8.871188 9.900857 36 H 1.080614 2.084953 4.448921 3.860596 4.914488 37 H 4.827792 3.478534 1.077196 2.227838 2.931298 38 H 6.191056 4.831547 2.704729 2.735679 2.158688 39 H 8.137436 6.859312 5.045371 4.639825 3.394118 40 H 6.934147 6.174693 5.898710 4.612131 3.394926 41 H 4.461764 3.764196 4.055201 2.659209 2.141463 42 H 2.690031 3.883691 6.084169 5.897231 7.090288 43 H 2.824692 3.557198 5.283776 5.475859 6.797076 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422923 1.397959 0.000000 30 C 2.411842 2.784216 2.403189 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447207 3.708840 32 H 12.433715 13.669897 13.855807 12.831335 11.510475 33 H 9.619321 10.968810 11.509262 10.800009 9.427961 34 H 8.924514 10.201548 10.579950 9.758803 8.417824 35 H 11.140940 12.162575 12.076050 10.946877 9.806305 36 H 6.237848 7.306338 7.293497 6.203938 4.908267 37 H 2.876027 4.206240 5.250981 5.289533 4.302840 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288250 9.436578 9.547715 8.533194 7.248816 43 H 7.799624 9.052630 9.415958 8.609913 7.284265 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928817 4.153570 0.000000 34 H 11.964317 4.994229 3.572081 0.000000 35 H 13.280459 5.614160 7.027092 4.251232 0.000000 36 H 8.608949 6.639789 5.408615 4.507399 5.821525 37 H 6.581287 10.686171 7.341758 6.964649 10.052445 38 H 4.567735 12.459301 9.360155 8.835089 11.415510 39 H 2.664615 14.568434 11.695923 11.010569 13.124762 40 H 2.667203 13.149466 11.415256 10.275604 11.068301 41 H 4.584696 10.739287 8.978294 7.870165 8.950808 42 H 10.869887 4.577122 3.827890 4.524860 6.133987 43 H 10.791526 5.146400 2.780893 4.434264 7.180138 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589920 2.204805 0.000000 39 H 8.304156 4.648186 2.447510 0.000000 40 H 6.526450 6.310849 4.945001 4.290606 0.000000 41 H 4.100047 4.783142 4.286676 4.943769 2.473745 42 H 2.673122 7.055219 8.455074 10.365392 8.872109 43 H 3.378780 6.106332 7.748920 9.869361 9.142148 41 42 43 41 H 0.000000 42 H 6.512699 0.000000 43 H 6.771131 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356215 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709634667 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357512761 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= 0.000066 -0.000037 0.000021 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2532. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2609 628. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2532. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2445 2420. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 A.U. after 6 cycles NFock= 6 Conv=0.14D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000556 -0.000000149 -0.000000338 2 9 -0.000001730 0.000001597 0.000000701 3 9 0.000000266 0.000000011 0.000000098 4 8 -0.000001122 0.000000035 -0.000000409 5 1 -0.000001239 0.000000377 -0.000000163 6 7 -0.000002131 -0.000000218 -0.000000980 7 7 -0.000001111 -0.000000331 -0.000000725 8 7 -0.000001154 -0.000000425 -0.000000777 9 7 0.000000599 -0.000000183 0.000000114 10 7 0.000003300 -0.000000422 0.000000907 11 6 -0.000001646 -0.000000200 -0.000000825 12 6 -0.000001790 -0.000000343 -0.000001027 13 6 -0.000000655 -0.000000521 -0.000000722 14 6 -0.000000642 -0.000000096 -0.000000231 15 6 -0.000000681 0.000000470 0.000000058 16 6 -0.000001221 0.000000801 0.000000218 17 6 -0.000001236 0.000001202 0.000000535 18 6 -0.000000743 0.000001179 0.000000744 19 6 -0.000000232 0.000000787 0.000000606 20 6 -0.000000225 0.000000387 0.000000251 21 6 -0.000000026 -0.000000152 -0.000000111 22 6 0.000000084 -0.000000094 -0.000000115 23 6 0.000000010 -0.000000189 -0.000000141 24 6 0.000000555 -0.000000210 0.000000020 25 6 0.000001192 -0.000000269 0.000000256 26 6 0.000001187 -0.000000315 0.000000146 27 6 0.000001757 -0.000000405 0.000000337 28 6 0.000002280 -0.000000353 0.000000560 29 6 0.000002253 -0.000000248 0.000000609 30 6 0.000001722 -0.000000244 0.000000466 31 6 0.000002802 -0.000000348 0.000000865 32 1 -0.000001767 -0.000000115 -0.000000790 33 1 -0.000001963 -0.000000386 -0.000001085 34 1 -0.000001583 0.000000824 0.000000088 35 1 -0.000000772 0.000001548 0.000001026 36 1 0.000000379 -0.000000117 0.000000033 37 1 -0.000000106 -0.000000223 -0.000000232 38 1 0.000000785 -0.000000365 -0.000000015 39 1 0.000001738 -0.000000431 0.000000321 40 1 0.000002675 -0.000000233 0.000000845 41 1 0.000001691 -0.000000169 0.000000514 42 1 -0.000000240 -0.000000642 -0.000000648 43 1 -0.000000703 -0.000000821 -0.000000985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003300 RMS 0.000000947 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 0.000000017 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= 3.68D-11 DEPred=-1.27D-11 R=-2.90D+00 Trust test=-2.90D+00 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-5.25787622D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002837 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 -0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 -0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 0.00000 0.00000 2.91887 R19 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 -0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 -0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 -0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 -0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 -0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 -0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 -0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 -0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 -0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 -0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 -0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 -0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 -0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 -0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 -0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13432 D5 -2.85223 0.00000 0.00000 0.00000 0.00000 -2.85222 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90183 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 -0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00000 0.00000 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07771 0.00000 0.00000 0.00005 0.00005 -3.07767 D80 0.06456 0.00000 0.00000 0.00004 0.00004 0.06460 D81 0.07529 0.00000 0.00000 0.00005 0.00005 0.07534 D82 -3.06562 0.00000 0.00000 0.00005 0.00005 -3.06558 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-5.160510D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233969 5.336064 7.763113 2 9 0 -0.209399 7.358281 1.454100 3 9 0 3.029554 10.099841 4.840815 4 8 0 2.783128 5.893664 5.091163 5 1 0 1.838041 5.707573 5.036010 6 7 0 4.851965 6.240109 1.504169 7 7 0 4.808765 8.241233 2.550052 8 7 0 4.710839 7.232902 3.444444 9 7 0 1.916308 7.709221 8.767770 10 7 0 -0.156711 9.187807 15.911227 11 6 0 4.895026 7.593327 1.406766 12 6 0 4.725918 6.052021 2.801496 13 6 0 4.463369 7.507979 4.834622 14 6 0 2.973942 7.286568 5.178664 15 6 0 2.074389 8.054481 4.161651 16 6 0 1.282075 7.344787 3.260262 17 6 0 0.549356 8.050811 2.323638 18 6 0 0.525405 9.443970 2.303930 19 6 0 1.347044 10.131590 3.171367 20 6 0 2.119884 9.440132 4.055791 21 6 0 2.621983 7.813804 6.505053 22 6 0 2.249855 7.098283 7.625130 23 6 0 1.780204 5.496557 9.376803 24 6 0 1.658575 6.838349 9.749277 25 6 0 1.271826 7.320941 11.080665 26 6 0 1.069414 6.441030 12.146916 27 6 0 0.701832 6.917130 13.391363 28 6 0 0.532261 8.290731 13.584712 29 6 0 0.734585 9.179569 12.524843 30 6 0 1.101607 8.693339 11.284915 31 6 0 0.152073 8.786246 14.868941 32 1 0 4.999124 8.114555 0.469853 33 1 0 4.645936 5.110878 3.316839 34 1 0 1.267081 6.266249 3.226286 35 1 0 -0.180087 9.936458 1.642540 36 1 0 2.637968 8.887359 6.627331 37 1 0 1.614054 4.623522 9.985537 38 1 0 1.201928 5.376801 12.016276 39 1 0 0.547046 6.233942 14.213263 40 1 0 0.602751 10.240435 12.678920 41 1 0 1.259856 9.370015 10.458559 42 1 0 4.745251 8.537393 5.020326 43 1 0 5.057011 6.840057 5.455607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061378 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780624 4.443751 4.555198 0.964812 0.000000 6 N 6.844384 5.183650 5.417741 4.155314 4.673461 7 N 6.499661 5.211783 3.444940 4.008931 4.628674 8 N 5.327643 5.309042 3.604984 2.867283 3.621144 9 N 2.596559 7.624406 4.730260 4.191070 4.235417 10 N 9.324325 14.572524 11.555869 11.686223 11.591437 11 C 7.251180 5.110053 4.642768 4.574248 5.106138 12 C 5.598219 5.280071 4.839558 3.007006 3.667633 13 C 4.273581 5.769324 2.962029 2.344149 3.189729 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515062 3.609878 2.357350 2.456711 2.515620 16 C 5.021628 2.342412 3.625211 2.776889 2.478478 17 C 6.308381 1.345883 4.084861 4.159593 3.808994 18 C 7.042497 2.369018 3.624460 5.046846 4.811231 19 C 6.698347 3.614244 2.370423 4.869083 4.825962 20 C 5.531784 4.065520 1.370758 3.753574 3.869401 21 C 2.805792 5.808300 2.856881 2.389977 2.684933 22 C 1.767684 6.648092 4.167697 2.855954 2.967694 23 C 1.683940 8.378171 6.582271 4.419305 4.346303 24 C 2.555932 8.518780 6.050613 4.884166 4.850335 25 C 3.983919 9.739927 7.053200 6.339976 6.281832 26 C 4.668497 10.808007 8.402867 7.281489 7.189835 27 C 6.043542 11.980116 9.415934 8.618155 8.518563 28 C 6.746620 12.188981 9.271736 9.107838 9.025412 29 C 6.300377 11.259198 8.072055 8.381724 8.327964 30 C 4.995661 10.007299 6.871801 7.002018 6.964621 31 C 8.168894 13.495469 10.515168 10.530642 10.440653 32 H 8.279960 5.354382 5.189014 5.585651 6.052751 33 H 5.063364 5.665236 5.461222 2.689058 3.346023 34 H 4.731059 2.552091 4.517681 2.432074 1.978185 35 H 8.028245 2.585220 4.534033 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142718 7.646036 5.189884 5.071799 38 H 4.376775 10.838711 8.782629 7.122116 7.016991 39 H 6.727282 12.830923 10.437950 9.398327 9.282548 40 H 7.132943 11.617356 8.206402 9.012353 8.971446 41 H 4.948443 9.342701 5.934942 6.573760 6.569005 42 H 4.906926 6.217462 2.327463 3.293060 4.057093 43 H 3.944128 6.634431 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799754 14.336606 13 C 3.584748 2.424092 1.438577 4.690167 12.118504 14 C 4.257224 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621745 12.013108 16 C 4.128957 3.707500 3.435529 5.555872 12.865215 17 C 4.739474 4.269671 4.386698 6.596369 13.653346 18 C 5.442744 4.455819 4.869030 6.835583 13.626791 19 C 5.496149 3.992869 4.448829 6.124677 12.862972 20 C 4.920893 3.306764 3.458129 5.023967 12.074681 21 C 5.697208 4.539466 3.750746 2.372510 9.903793 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483334 7.956756 6.840789 2.298984 7.750849 24 C 8.862135 7.982520 7.015904 1.337236 6.839944 25 C 10.280802 9.280531 8.375347 2.432201 5.372172 26 C 11.296731 10.455778 9.466787 3.707312 4.818527 27 C 12.609018 11.668512 10.729074 4.845613 3.498969 28 C 12.992475 11.834469 11.018373 5.045460 2.586909 29 C 12.126356 10.815539 10.102166 4.204044 3.501724 30 C 10.758555 9.499750 8.753994 2.822808 4.819816 31 C 14.394059 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314733 33 H 2.145550 3.227011 2.126848 6.626833 14.082094 34 H 3.977155 4.111129 3.583501 5.762961 13.094671 35 H 6.245293 5.346588 5.871731 7.753991 14.288333 36 H 6.177095 4.664123 4.143041 2.547604 9.700063 37 H 9.221227 8.864561 7.693168 3.331043 7.686489 38 H 11.161204 10.527281 9.446368 4.062426 5.616076 39 H 13.418399 12.578631 11.588898 5.805576 3.479034 40 H 12.606882 11.148154 10.545007 4.840410 3.483190 41 H 10.143011 8.741476 8.103971 2.459255 5.636616 42 H 4.201460 2.488775 2.046042 4.767822 11.960936 43 H 4.001980 3.235300 2.078205 4.646492 11.916997 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068247 3.706989 3.553290 2.558529 1.394249 17 C 4.464840 4.654802 4.681795 3.822807 2.388312 18 C 4.829428 5.421919 5.065573 4.349001 2.789473 19 C 4.705824 5.310037 4.400141 3.843200 2.413313 20 C 4.257868 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504909 1.470089 2.418536 22 C 6.775696 5.522047 3.585307 2.558310 3.597330 23 C 8.810224 7.226371 5.645936 4.717364 5.816126 24 C 8.980095 7.635350 5.698167 4.777196 5.733536 25 C 10.333736 9.060108 7.016693 6.142638 7.003923 26 C 11.459229 10.042820 8.131848 7.273150 8.208389 27 C 12.714979 11.361644 9.365686 8.529208 9.400269 28 C 12.954631 11.784580 9.624468 8.810891 9.551337 29 C 11.976522 10.966120 8.708475 7.909774 8.544230 30 C 10.638509 9.595863 7.369721 6.539950 7.217709 31 C 14.323017 13.191637 10.995853 10.203600 10.903065 32 H 1.077182 3.124939 4.439164 5.192284 4.710314 33 H 3.142129 1.075976 2.843078 3.315959 3.998920 34 H 4.270102 3.491403 3.787466 2.786791 2.173575 35 H 5.594875 6.364033 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906644 2.184959 2.662871 37 H 9.652970 7.958313 6.555197 5.661019 6.775030 38 H 11.450487 9.888711 8.170377 7.317116 8.344236 39 H 13.592617 12.154196 10.243029 9.413917 10.328700 40 H 12.348776 11.493773 9.159896 8.402483 8.915603 41 H 9.914941 9.036221 6.734860 5.929261 6.484223 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541752 4.672921 4.970163 4.255711 2.982605 22 C 4.477660 5.648435 6.065570 5.463701 4.270987 23 C 6.409069 7.601732 8.196470 7.757487 6.631767 24 C 6.519628 7.605297 7.969098 7.362839 6.276772 25 C 7.820447 8.817040 9.060656 8.394189 7.386409 26 C 8.935023 9.967881 10.305240 9.708646 8.692779 27 C 10.156711 11.126680 11.373091 10.733004 9.773910 28 C 10.394773 11.263642 11.339579 10.606149 9.728412 29 C 9.460372 10.265135 10.226472 9.421728 8.585557 30 C 8.139178 9.001239 9.030700 8.243693 7.338584 31 C 11.752283 12.573119 12.587751 11.835166 11.010180 32 H 4.711196 4.820894 5.014513 4.970342 4.786034 33 H 4.038454 5.139224 6.064689 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844021 3.893364 2.680818 37 H 7.262563 8.460767 9.133945 8.766015 7.656205 38 H 8.974808 10.075882 10.551266 10.042982 8.984577 39 H 11.033698 12.027643 12.334381 11.736913 10.766973 40 H 9.877114 10.584383 10.405804 9.537263 8.792072 41 H 7.477803 8.271763 8.187971 7.327399 6.460651 42 H 4.063708 5.011430 5.099784 4.184248 2.939017 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010457 4.719319 3.011773 2.500729 1.397178 27 C 7.205016 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203006 4.253064 2.785264 29 C 6.454878 5.534888 4.956617 3.746843 2.414286 30 C 5.092367 4.154119 3.784284 2.471717 1.397916 31 C 8.775005 7.728047 6.605789 5.681092 4.213312 32 H 6.493450 7.732352 9.825941 9.944630 11.274392 33 H 4.644019 5.315295 6.714487 7.299640 8.749057 34 H 3.870530 4.583443 6.219693 6.559724 7.924877 35 H 6.000108 7.053456 9.130952 8.871197 9.900868 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478534 1.077196 2.227837 2.931296 38 H 6.191051 4.831543 2.704730 2.735678 2.158687 39 H 8.137433 6.859310 5.045370 4.639825 3.394118 40 H 6.934152 6.174695 5.898707 4.612131 3.394926 41 H 4.461770 3.764198 4.055199 2.659209 2.141463 42 H 2.690030 3.883689 6.084166 5.897227 7.090285 43 H 2.824691 3.557195 5.283771 5.475854 6.797070 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433708 13.669892 13.855808 12.831341 11.510481 33 H 9.619308 10.968798 11.509258 10.800012 9.427965 34 H 8.924532 10.201566 10.579957 9.758799 8.417817 35 H 11.140969 12.162605 12.076064 10.946873 9.806298 36 H 6.237845 7.306336 7.293498 6.203943 4.908272 37 H 2.876026 4.206238 5.250977 5.289528 4.302836 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288233 9.436564 9.547713 8.533206 7.248829 43 H 7.799601 9.052610 9.415953 8.609923 7.284278 31 32 33 34 35 31 C 0.000000 32 H 15.207853 0.000000 33 H 12.928813 4.153570 0.000000 34 H 11.964324 4.994226 3.572078 0.000000 35 H 13.280475 5.614156 7.027090 4.251232 0.000000 36 H 8.608951 6.639790 5.408614 4.507400 5.821528 37 H 6.581283 10.686170 7.341754 6.964655 10.052454 38 H 4.567735 12.459288 9.360134 8.835117 11.415552 39 H 2.664615 14.568425 11.695906 11.010593 13.124802 40 H 2.667203 13.149478 11.415264 10.275591 11.068285 41 H 4.584696 10.739300 8.978305 7.870146 8.950782 42 H 10.869886 4.577122 3.827890 4.524858 6.133986 43 H 10.791521 5.146400 2.780894 4.434263 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589913 2.204808 0.000000 39 H 8.304152 4.648185 2.447511 0.000000 40 H 6.526458 6.310844 4.945002 4.290606 0.000000 41 H 4.100056 4.783137 4.286676 4.943769 2.473746 42 H 2.673122 7.055217 8.455045 10.365370 8.872131 43 H 3.378779 6.106328 7.748881 9.869331 9.142169 41 42 43 41 H 0.000000 42 H 6.512727 0.000000 43 H 6.771160 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356218 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708444157 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356322242 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3049 2923. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2963 851. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000521 -0.000000150 -0.000000320 2 9 -0.000001736 0.000001574 0.000000682 3 9 0.000000236 -0.000000050 0.000000059 4 8 -0.000001167 0.000000018 -0.000000430 5 1 -0.000001222 0.000000372 -0.000000157 6 7 -0.000002103 -0.000000202 -0.000001001 7 7 -0.000001079 -0.000000324 -0.000000711 8 7 -0.000001192 -0.000000424 -0.000000841 9 7 0.000000603 -0.000000182 0.000000102 10 7 0.000003291 -0.000000415 0.000000923 11 6 -0.000001682 -0.000000213 -0.000000827 12 6 -0.000001784 -0.000000345 -0.000000978 13 6 -0.000000658 -0.000000520 -0.000000704 14 6 -0.000000624 -0.000000039 -0.000000303 15 6 -0.000000654 0.000000395 0.000000116 16 6 -0.000001184 0.000000809 0.000000232 17 6 -0.000001238 0.000001161 0.000000554 18 6 -0.000000755 0.000001208 0.000000743 19 6 -0.000000220 0.000000846 0.000000615 20 6 -0.000000189 0.000000418 0.000000289 21 6 -0.000000057 -0.000000078 -0.000000102 22 6 0.000000019 -0.000000133 -0.000000081 23 6 0.000000016 -0.000000187 -0.000000186 24 6 0.000000629 -0.000000207 0.000000064 25 6 0.000001156 -0.000000257 0.000000217 26 6 0.000001188 -0.000000325 0.000000166 27 6 0.000001719 -0.000000395 0.000000348 28 6 0.000002277 -0.000000343 0.000000572 29 6 0.000002277 -0.000000253 0.000000642 30 6 0.000001713 -0.000000241 0.000000476 31 6 0.000002833 -0.000000374 0.000000791 32 1 -0.000001769 -0.000000116 -0.000000787 33 1 -0.000001961 -0.000000377 -0.000001096 34 1 -0.000001581 0.000000811 0.000000093 35 1 -0.000000779 0.000001551 0.000001027 36 1 0.000000367 -0.000000134 0.000000032 37 1 -0.000000112 -0.000000222 -0.000000253 38 1 0.000000760 -0.000000352 -0.000000002 39 1 0.000001735 -0.000000429 0.000000306 40 1 0.000002685 -0.000000240 0.000000840 41 1 0.000001710 -0.000000165 0.000000525 42 1 -0.000000239 -0.000000650 -0.000000657 43 1 -0.000000706 -0.000000817 -0.000000977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003291 RMS 0.000000947 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 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= -2.91D-11 DEPred=-5.16D-12 R= 5.64D+00 Trust test= 5.64D+00 RLast= 9.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-2.17778547D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001817 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 -0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91887 -0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 -0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 -0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 -0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 -0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 -0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 -0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 -0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 -0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 -0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 -0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 -0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 -0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 -0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 -0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 -0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13432 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85222 0.00000 0.00000 -0.00000 -0.00000 -2.85223 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09301 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90183 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 -0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00000 -0.00000 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07767 -0.00000 0.00000 -0.00003 -0.00003 -3.07770 D80 0.06460 -0.00000 0.00000 -0.00003 -0.00003 0.06457 D81 0.07534 -0.00000 0.00000 -0.00003 -0.00003 0.07531 D82 -3.06558 -0.00000 0.00000 -0.00003 -0.00003 -3.06561 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00000 -0.00000 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 -0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 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=-2.122853D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233980 5.336064 7.763115 2 9 0 -0.209404 7.358267 1.454107 3 9 0 3.029547 10.099841 4.840812 4 8 0 2.783137 5.893664 5.091164 5 1 0 1.838050 5.707569 5.036013 6 7 0 4.851968 6.240116 1.504167 7 7 0 4.808761 8.241240 2.550049 8 7 0 4.710840 7.232909 3.444442 9 7 0 1.916311 7.709220 8.767770 10 7 0 -0.156717 9.187810 15.911223 11 6 0 4.895023 7.593334 1.406763 12 6 0 4.725924 6.052027 2.801494 13 6 0 4.463371 7.507985 4.834620 14 6 0 2.973946 7.286569 5.178664 15 6 0 2.074388 8.054478 4.161653 16 6 0 1.282075 7.344780 3.260265 17 6 0 0.549351 8.050800 2.323643 18 6 0 0.525394 9.443960 2.303934 19 6 0 1.347033 10.131584 3.171368 20 6 0 2.119878 9.440129 4.055791 21 6 0 2.621986 7.813804 6.505054 22 6 0 2.249860 7.098283 7.625131 23 6 0 1.780213 5.496557 9.376804 24 6 0 1.658579 6.838349 9.749277 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069382 6.441028 12.146908 27 6 0 0.701799 6.917129 13.391354 28 6 0 0.532258 8.290732 13.584710 29 6 0 0.734615 9.179573 12.524849 30 6 0 1.101638 8.693342 11.284921 31 6 0 0.152069 8.786248 14.868938 32 1 0 4.999117 8.114562 0.469851 33 1 0 4.645946 5.110884 3.316837 34 1 0 1.267084 6.266242 3.226290 35 1 0 -0.180101 9.936444 1.642545 36 1 0 2.637967 8.887360 6.627330 37 1 0 1.614067 4.623521 9.985538 38 1 0 1.201870 5.376797 12.016262 39 1 0 0.546987 6.233938 14.213248 40 1 0 0.602805 10.240440 12.678931 41 1 0 1.259912 9.370019 10.458572 42 1 0 4.745250 8.537400 5.020324 43 1 0 5.057016 6.840066 5.455604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061375 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443751 4.555198 0.964812 0.000000 6 N 6.844385 5.183652 5.417739 4.155315 4.673462 7 N 6.499662 5.211785 3.444938 4.008931 4.628674 8 N 5.327645 5.309044 3.604982 2.867283 3.621144 9 N 2.596559 7.624401 4.730261 4.191070 4.235416 10 N 9.324325 14.572515 11.555868 11.686223 11.591435 11 C 7.251181 5.110056 4.642766 4.574248 5.106138 12 C 5.598220 5.280073 4.839557 3.007007 3.667634 13 C 4.273582 5.769325 2.962028 2.344149 3.189728 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515061 3.609878 2.357350 2.456711 2.515620 16 C 5.021626 2.342412 3.625211 2.776889 2.478477 17 C 6.308378 1.345883 4.084861 4.159592 3.808994 18 C 7.042495 2.369018 3.624460 5.046845 4.811230 19 C 6.698345 3.614244 2.370423 4.869083 4.825962 20 C 5.531783 4.065520 1.370758 3.753574 3.869401 21 C 2.805791 5.808299 2.856881 2.389977 2.684933 22 C 1.767684 6.648090 4.167697 2.855954 2.967693 23 C 1.683940 8.378166 6.582271 4.419305 4.346302 24 C 2.555932 8.518775 6.050613 4.884166 4.850333 25 C 3.983919 9.739920 7.053200 6.339976 6.281830 26 C 4.668498 10.807988 8.402869 7.281489 7.189829 27 C 6.043543 11.980098 9.415935 8.618155 8.518557 28 C 6.746620 12.188973 9.271735 9.107838 9.025411 29 C 6.300378 11.259202 8.072052 8.381724 8.327967 30 C 4.995661 10.007305 6.871799 7.002018 6.964625 31 C 8.168895 13.495461 10.515167 10.530642 10.440652 32 H 8.279960 5.354385 5.189012 5.585651 6.052752 33 H 5.063366 5.665237 5.461221 2.689059 3.346024 34 H 4.731057 2.552091 4.517681 2.432074 1.978185 35 H 8.028242 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142713 7.646037 5.189883 5.071797 38 H 4.376776 10.838682 8.782633 7.122116 7.016980 39 H 6.727282 12.830896 10.437953 9.398327 9.282539 40 H 7.132944 11.617370 8.206397 9.012354 8.971452 41 H 4.948444 9.342720 5.934937 6.573761 6.569013 42 H 4.906927 6.217463 2.327462 3.293060 4.057093 43 H 3.944130 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799755 14.336607 13 C 3.584748 2.424092 1.438577 4.690169 12.118505 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621743 12.013105 16 C 4.128959 3.707501 3.435530 5.555870 12.865210 17 C 4.739476 4.269672 4.386699 6.596366 13.653339 18 C 5.442745 4.455820 4.869030 6.835580 13.626783 19 C 5.496149 3.992868 4.448829 6.124675 12.862965 20 C 4.920892 3.306763 3.458128 5.023966 12.074677 21 C 5.697209 4.539466 3.750746 2.372510 9.903793 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483335 7.956756 6.840791 2.298984 7.750851 24 C 8.862137 7.982521 7.015905 1.337236 6.839945 25 C 10.280803 9.280531 8.375349 2.432201 5.372172 26 C 11.296737 10.455784 9.466795 3.707313 4.818527 27 C 12.609023 11.668517 10.729081 4.845613 3.498969 28 C 12.992476 11.834469 11.018374 5.045460 2.586909 29 C 12.126353 10.815533 10.102161 4.204043 3.501724 30 C 10.758552 9.499745 8.753989 2.822806 4.819816 31 C 14.394060 13.180927 12.398160 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314732 33 H 2.145550 3.227011 2.126848 6.626834 14.082097 34 H 3.977158 4.111130 3.583502 5.762958 13.094667 35 H 6.245295 5.346590 5.871732 7.753986 14.288323 36 H 6.177095 4.664122 4.143041 2.547604 9.700062 37 H 9.221228 8.864562 7.693169 3.331043 7.686491 38 H 11.161213 10.527292 9.446382 4.062428 5.616076 39 H 13.418406 12.578639 11.588908 5.805577 3.479034 40 H 12.606877 11.148144 10.544998 4.840408 3.483190 41 H 10.143004 8.741465 8.103960 2.459252 5.636616 42 H 4.201460 2.488775 2.046042 4.767823 11.960936 43 H 4.001980 3.235301 2.078205 4.646494 11.917000 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706990 3.553291 2.558529 1.394249 17 C 4.464842 4.654803 4.681796 3.822807 2.388312 18 C 4.829429 5.421920 5.065573 4.349001 2.789473 19 C 4.705824 5.310037 4.400141 3.843200 2.413313 20 C 4.257867 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609422 2.504910 1.470089 2.418535 22 C 6.775696 5.522048 3.585308 2.558310 3.597329 23 C 8.810225 7.226373 5.645938 4.717364 5.816124 24 C 8.980096 7.635352 5.698169 4.777196 5.733534 25 C 10.333737 9.060110 7.016695 6.142638 7.003921 26 C 11.459234 10.042827 8.131857 7.273151 8.208383 27 C 12.714983 11.361651 9.365694 8.529209 9.400263 28 C 12.954631 11.784582 9.624469 8.810890 9.551334 29 C 11.976518 10.966116 8.708469 7.909772 8.544231 30 C 10.638505 9.595860 7.369715 6.539948 7.217711 31 C 14.323017 13.191638 10.995855 10.203600 10.903062 32 H 1.077182 3.124939 4.439164 5.192284 4.710313 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270104 3.491405 3.787466 2.786791 2.173575 35 H 5.594877 6.364034 6.135845 5.428995 3.869163 36 H 5.832934 5.199586 2.906644 2.184959 2.662870 37 H 9.652970 7.958315 6.555198 5.661019 6.775028 38 H 11.450497 9.888723 8.170393 7.317119 8.344229 39 H 13.592623 12.154206 10.243042 9.413918 10.328692 40 H 12.348768 11.493767 9.159885 8.402480 8.915606 41 H 9.914933 9.036213 6.734846 5.929259 6.484228 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672920 4.970162 4.255710 2.982605 22 C 4.477658 5.648433 6.065568 5.463699 4.270986 23 C 6.409065 7.601728 8.196466 7.757484 6.631766 24 C 6.519625 7.605293 7.969094 7.362836 6.276770 25 C 7.820443 8.817035 9.060650 8.394185 7.386407 26 C 8.935011 9.967865 10.305225 9.708636 8.692774 27 C 10.156700 11.126665 11.373076 10.732993 9.773904 28 C 10.394768 11.263636 11.339572 10.606143 9.728409 29 C 9.460374 10.265138 10.226474 9.421729 8.585557 30 C 8.139182 9.001244 9.030704 8.243695 7.338585 31 C 11.752278 12.573112 12.587744 11.835160 11.010177 32 H 4.711198 4.820895 5.014514 4.970342 4.786033 33 H 4.038455 5.139225 6.064690 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893363 2.680818 37 H 7.262559 8.460763 9.133941 8.766012 7.656204 38 H 8.974791 10.075860 10.551244 10.042969 8.984570 39 H 11.033682 12.027622 12.334361 11.736900 10.766966 40 H 9.877121 10.584393 10.405813 9.537268 8.792074 41 H 7.477815 8.271778 8.187986 7.327408 6.460655 42 H 4.063709 5.011431 5.099784 4.184249 2.939017 43 H 4.395956 5.620863 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719320 3.011774 2.500730 1.397178 27 C 7.205017 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253065 2.785265 29 C 6.454876 5.534887 4.956619 3.746843 2.414286 30 C 5.092365 4.154118 3.784285 2.471717 1.397916 31 C 8.775004 7.728047 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825941 9.944631 11.274392 33 H 4.644019 5.315296 6.714489 7.299643 8.749060 34 H 3.870529 4.583441 6.219690 6.559721 7.924873 35 H 6.000106 7.053453 9.130947 8.871192 9.900861 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827792 3.478534 1.077196 2.227838 2.931297 38 H 6.191054 4.831545 2.704729 2.735678 2.158688 39 H 8.137435 6.859311 5.045370 4.639825 3.394118 40 H 6.934149 6.174694 5.898709 4.612131 3.394926 41 H 4.461766 3.764197 4.055200 2.659208 2.141463 42 H 2.690030 3.883690 6.084167 5.897229 7.090287 43 H 2.824692 3.557197 5.283774 5.475857 6.797074 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381501 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433712 13.669895 13.855807 12.831337 11.510477 33 H 9.619316 10.968806 11.509260 10.800010 9.427963 34 H 8.924520 10.201555 10.579952 9.758802 8.417822 35 H 11.140950 12.162586 12.076056 10.946876 9.806303 36 H 6.237847 7.306338 7.293498 6.203939 4.908269 37 H 2.876027 4.206239 5.250979 5.289531 4.302839 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288243 9.436573 9.547714 8.533198 7.248821 43 H 7.799615 9.052623 9.415956 8.609917 7.284270 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928815 4.153570 0.000000 34 H 11.964320 4.994228 3.572080 0.000000 35 H 13.280465 5.614158 7.027091 4.251232 0.000000 36 H 8.608950 6.639789 5.408614 4.507400 5.821526 37 H 6.581286 10.686171 7.341756 6.964651 10.052448 38 H 4.567735 12.459296 9.360147 8.835099 11.415526 39 H 2.664615 14.568430 11.695917 11.010577 13.124777 40 H 2.667203 13.149470 11.415259 10.275599 11.068296 41 H 4.584696 10.739292 8.978298 7.870158 8.950799 42 H 10.869887 4.577122 3.827890 4.524859 6.133987 43 H 10.791524 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589918 2.204806 0.000000 39 H 8.304155 4.648185 2.447511 0.000000 40 H 6.526453 6.310847 4.945001 4.290606 0.000000 41 H 4.100050 4.783140 4.286676 4.943769 2.473745 42 H 2.673122 7.055218 8.455064 10.365384 8.872117 43 H 3.378780 6.106330 7.748906 9.869350 9.142155 41 42 43 41 H 0.000000 42 H 6.512709 0.000000 43 H 6.771141 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356216 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709272925 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357151012 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2121. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1896 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2121. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2475 2417. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000540 -0.000000147 -0.000000343 2 9 -0.000001734 0.000001591 0.000000695 3 9 0.000000235 -0.000000029 0.000000065 4 8 -0.000001137 0.000000032 -0.000000413 5 1 -0.000001231 0.000000375 -0.000000159 6 7 -0.000002122 -0.000000215 -0.000000995 7 7 -0.000001099 -0.000000335 -0.000000720 8 7 -0.000001166 -0.000000429 -0.000000799 9 7 0.000000609 -0.000000165 0.000000089 10 7 0.000003293 -0.000000414 0.000000928 11 6 -0.000001658 -0.000000198 -0.000000829 12 6 -0.000001788 -0.000000337 -0.000001001 13 6 -0.000000652 -0.000000524 -0.000000711 14 6 -0.000000638 -0.000000075 -0.000000259 15 6 -0.000000688 0.000000467 0.000000062 16 6 -0.000001204 0.000000807 0.000000230 17 6 -0.000001230 0.000001197 0.000000544 18 6 -0.000000736 0.000001208 0.000000757 19 6 -0.000000228 0.000000751 0.000000608 20 6 -0.000000205 0.000000423 0.000000272 21 6 -0.000000035 -0.000000122 -0.000000106 22 6 0.000000065 -0.000000108 -0.000000115 23 6 0.000000006 -0.000000205 -0.000000154 24 6 0.000000572 -0.000000210 0.000000051 25 6 0.000001183 -0.000000260 0.000000243 26 6 0.000001186 -0.000000325 0.000000177 27 6 0.000001740 -0.000000355 0.000000357 28 6 0.000002271 -0.000000337 0.000000590 29 6 0.000002247 -0.000000275 0.000000659 30 6 0.000001711 -0.000000222 0.000000481 31 6 0.000002839 -0.000000391 0.000000752 32 1 -0.000001767 -0.000000116 -0.000000790 33 1 -0.000001962 -0.000000382 -0.000001089 34 1 -0.000001583 0.000000821 0.000000088 35 1 -0.000000772 0.000001546 0.000001028 36 1 0.000000375 -0.000000127 0.000000032 37 1 -0.000000109 -0.000000237 -0.000000228 38 1 0.000000781 -0.000000369 -0.000000014 39 1 0.000001743 -0.000000429 0.000000306 40 1 0.000002678 -0.000000245 0.000000834 41 1 0.000001695 -0.000000167 0.000000511 42 1 -0.000000240 -0.000000647 -0.000000651 43 1 -0.000000704 -0.000000819 -0.000000983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003293 RMS 0.000000946 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 0.000000012 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= 2.82D-11 DEPred=-2.12D-12 R=-1.33D+01 Trust test=-1.33D+01 RLast= 5.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-3.35046783D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002395 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 -0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 0.00000 0.00000 2.91887 R19 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 -0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 -0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 -0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 -0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 -0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 -0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 -0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 -0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13431 D5 -2.85223 0.00000 0.00000 -0.00000 -0.00000 -2.85223 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09301 D46 -3.03093 0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90183 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00000 0.00000 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07770 0.00000 0.00000 0.00004 0.00004 -3.07766 D80 0.06457 0.00000 0.00000 0.00004 0.00004 0.06461 D81 0.07531 0.00000 0.00000 0.00004 0.00004 0.07535 D82 -3.06561 0.00000 0.00000 0.00004 0.00004 -3.06557 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 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=-3.639602D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233967 5.336064 7.763113 2 9 0 -0.209398 7.358286 1.454099 3 9 0 3.029557 10.099841 4.840815 4 8 0 2.783125 5.893664 5.091162 5 1 0 1.838038 5.707574 5.036010 6 7 0 4.851964 6.240107 1.504169 7 7 0 4.808767 8.241231 2.550052 8 7 0 4.710838 7.232900 3.444445 9 7 0 1.916308 7.709221 8.767770 10 7 0 -0.156710 9.187807 15.911227 11 6 0 4.895027 7.593324 1.406767 12 6 0 4.725916 6.052018 2.801496 13 6 0 4.463368 7.507977 4.834623 14 6 0 2.973941 7.286568 5.178664 15 6 0 2.074390 8.054482 4.161651 16 6 0 1.282075 7.344789 3.260261 17 6 0 0.549358 8.050814 2.323637 18 6 0 0.525409 9.443973 2.303929 19 6 0 1.347048 10.131593 3.171366 20 6 0 2.119886 9.440133 4.055791 21 6 0 2.621982 7.813804 6.505053 22 6 0 2.249853 7.098283 7.625130 23 6 0 1.780202 5.496557 9.376803 24 6 0 1.658574 6.838349 9.749277 25 6 0 1.271825 7.320941 11.080665 26 6 0 1.069424 6.441030 12.146919 27 6 0 0.701842 6.917131 13.391365 28 6 0 0.532261 8.290731 13.584712 29 6 0 0.734575 9.179568 12.524841 30 6 0 1.101597 8.693339 11.284912 31 6 0 0.152073 8.786245 14.868941 32 1 0 4.999126 8.114553 0.469854 33 1 0 4.645932 5.110875 3.316839 34 1 0 1.267080 6.266251 3.226285 35 1 0 -0.180082 9.936462 1.642538 36 1 0 2.637969 8.887359 6.627331 37 1 0 1.614051 4.623523 9.985536 38 1 0 1.201946 5.376803 12.016280 39 1 0 0.547065 6.233943 14.213268 40 1 0 0.602734 10.240433 12.678916 41 1 0 1.259838 9.370014 10.458555 42 1 0 4.745252 8.537391 5.020327 43 1 0 5.057009 6.840054 5.455607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061379 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780624 4.443752 4.555198 0.964812 0.000000 6 N 6.844383 5.183649 5.417741 4.155314 4.673461 7 N 6.499661 5.211783 3.444940 4.008931 4.628675 8 N 5.327643 5.309042 3.604984 2.867283 3.621144 9 N 2.596559 7.624407 4.730260 4.191070 4.235417 10 N 9.324325 14.572525 11.555870 11.686223 11.591436 11 C 7.251180 5.110053 4.642768 4.574248 5.106138 12 C 5.598218 5.280070 4.839558 3.007006 3.667634 13 C 4.273581 5.769324 2.962029 2.344149 3.189729 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515063 3.609878 2.357350 2.456711 2.515620 16 C 5.021629 2.342412 3.625211 2.776889 2.478478 17 C 6.308382 1.345883 4.084861 4.159593 3.808994 18 C 7.042498 2.369018 3.624460 5.046846 4.811231 19 C 6.698348 3.614244 2.370423 4.869083 4.825962 20 C 5.531784 4.065521 1.370758 3.753574 3.869401 21 C 2.805792 5.808300 2.856881 2.389977 2.684933 22 C 1.767684 6.648093 4.167697 2.855954 2.967694 23 C 1.683940 8.378173 6.582271 4.419305 4.346304 24 C 2.555932 8.518781 6.050613 4.884166 4.850335 25 C 3.983919 9.739928 7.053200 6.339976 6.281832 26 C 4.668497 10.808013 8.402866 7.281489 7.189837 27 C 6.043542 11.980121 9.415933 8.618155 8.518564 28 C 6.746620 12.188982 9.271736 9.107838 9.025412 29 C 6.300377 11.259195 8.072056 8.381724 8.327963 30 C 4.995661 10.007296 6.871802 7.002018 6.964619 31 C 8.168894 13.495471 10.515168 10.530642 10.440653 32 H 8.279960 5.354382 5.189015 5.585651 6.052752 33 H 5.063363 5.665235 5.461222 2.689058 3.346023 34 H 4.731060 2.552091 4.517681 2.432074 1.978186 35 H 8.028246 2.585220 4.534033 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142720 7.646036 5.189884 5.071800 38 H 4.376775 10.838720 8.782628 7.122116 7.016994 39 H 6.727282 12.830930 10.437950 9.398328 9.282550 40 H 7.132943 11.617351 8.206403 9.012353 8.971444 41 H 4.948443 9.342695 5.934943 6.573760 6.569001 42 H 4.906926 6.217462 2.327463 3.293061 4.057093 43 H 3.944127 6.634431 3.887768 2.489783 3.438074 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799754 14.336606 13 C 3.584748 2.424092 1.438577 4.690167 12.118503 14 C 4.257224 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621745 12.013108 16 C 4.128957 3.707500 3.435529 5.555873 12.865216 17 C 4.739474 4.269671 4.386698 6.596370 13.653348 18 C 5.442744 4.455819 4.869029 6.835584 13.626793 19 C 5.496148 3.992868 4.448829 6.124678 12.862973 20 C 4.920893 3.306764 3.458129 5.023968 12.074682 21 C 5.697208 4.539466 3.750746 2.372510 9.903793 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483333 7.956755 6.840789 2.298984 7.750849 24 C 8.862135 7.982520 7.015903 1.337236 6.839944 25 C 10.280801 9.280530 8.375347 2.432201 5.372172 26 C 11.296730 10.455776 9.466785 3.707312 4.818527 27 C 12.609017 11.668510 10.729072 4.845613 3.498969 28 C 12.992475 11.834469 11.018373 5.045460 2.586909 29 C 12.126357 10.815540 10.102167 4.204044 3.501724 30 C 10.758556 9.499752 8.753996 2.822808 4.819816 31 C 14.394059 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314733 33 H 2.145550 3.227011 2.126848 6.626832 14.082094 34 H 3.977155 4.111129 3.583501 5.762961 13.094672 35 H 6.245292 5.346588 5.871731 7.753992 14.288335 36 H 6.177095 4.664123 4.143041 2.547604 9.700063 37 H 9.221227 8.864561 7.693168 3.331043 7.686488 38 H 11.161201 10.527278 9.446364 4.062426 5.616076 39 H 13.418397 12.578629 11.588895 5.805576 3.479034 40 H 12.606884 11.148157 10.545010 4.840410 3.483190 41 H 10.143013 8.741479 8.103975 2.459256 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960935 43 H 4.001980 3.235300 2.078205 4.646491 11.916996 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068247 3.706988 3.553290 2.558529 1.394249 17 C 4.464840 4.654802 4.681795 3.822807 2.388312 18 C 4.829428 5.421918 5.065572 4.349001 2.789473 19 C 4.705824 5.310036 4.400141 3.843200 2.413313 20 C 4.257868 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504909 1.470089 2.418536 22 C 6.775696 5.522046 3.585307 2.558310 3.597331 23 C 8.810224 7.226370 5.645935 4.717364 5.816127 24 C 8.980095 7.635350 5.698166 4.777196 5.733537 25 C 10.333736 9.060108 7.016693 6.142638 7.003924 26 C 11.459227 10.042818 8.131845 7.273149 8.208391 27 C 12.714977 11.361643 9.365683 8.529208 9.400270 28 C 12.954631 11.784580 9.624467 8.810891 9.551338 29 C 11.976523 10.966121 8.708477 7.909774 8.544230 30 C 10.638511 9.595864 7.369724 6.539950 7.217708 31 C 14.323017 13.191636 10.995853 10.203600 10.903066 32 H 1.077182 3.124939 4.439164 5.192285 4.710314 33 H 3.142129 1.075976 2.843078 3.315959 3.998920 34 H 4.270102 3.491403 3.787465 2.786791 2.173575 35 H 5.594874 6.364032 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906644 2.184959 2.662871 37 H 9.652970 7.958313 6.555196 5.661019 6.775030 38 H 11.450485 9.888707 8.170372 7.317115 8.344239 39 H 13.592615 12.154194 10.243026 9.413916 10.328702 40 H 12.348778 11.493775 9.159899 8.402483 8.915602 41 H 9.914943 9.036224 6.734865 5.929262 6.484221 42 H 3.737849 3.331765 1.083346 2.174205 2.846757 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541752 4.672921 4.970163 4.255711 2.982605 22 C 4.477660 5.648436 6.065571 5.463702 4.270988 23 C 6.409070 7.601734 8.196472 7.757488 6.631768 24 C 6.519629 7.605299 7.969100 7.362840 6.276773 25 C 7.820448 8.817042 9.060657 8.394191 7.386410 26 C 8.935026 9.967886 10.305245 9.708649 8.692781 27 C 10.156714 11.126684 11.373096 10.733007 9.773911 28 C 10.394774 11.263644 11.339581 10.606150 9.728413 29 C 9.460371 10.265133 10.226470 9.421728 8.585557 30 C 8.139176 9.001237 9.030698 8.243692 7.338584 31 C 11.752284 12.573121 12.587753 11.835168 11.010181 32 H 4.711196 4.820893 5.014513 4.970341 4.786034 33 H 4.038453 5.139223 6.064688 6.009276 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844021 3.893364 2.680818 37 H 7.262564 8.460769 9.133947 8.766016 7.656206 38 H 8.974813 10.075890 10.551273 10.042987 8.984579 39 H 11.033702 12.027649 12.334388 11.736918 10.766976 40 H 9.877111 10.584379 10.405800 9.537261 8.792071 41 H 7.477799 8.271757 8.187966 7.327396 6.460649 42 H 4.063708 5.011429 5.099783 4.184248 2.939016 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010457 4.719319 3.011774 2.500729 1.397178 27 C 7.205016 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203006 4.253064 2.785264 29 C 6.454878 5.534888 4.956617 3.746843 2.414286 30 C 5.092367 4.154119 3.784283 2.471717 1.397916 31 C 8.775005 7.728047 6.605788 5.681092 4.213312 32 H 6.493450 7.732352 9.825940 9.944630 11.274392 33 H 4.644019 5.315294 6.714486 7.299640 8.749057 34 H 3.870530 4.583444 6.219694 6.559725 7.924878 35 H 6.000108 7.053457 9.130954 8.871199 9.900870 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931295 38 H 6.191050 4.831543 2.704730 2.735678 2.158687 39 H 8.137433 6.859310 5.045370 4.639825 3.394118 40 H 6.934153 6.174696 5.898707 4.612131 3.394926 41 H 4.461771 3.764199 4.055199 2.659209 2.141463 42 H 2.690030 3.883689 6.084165 5.897227 7.090285 43 H 2.824691 3.557195 5.283770 5.475853 6.797069 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433707 13.669891 13.855808 12.831342 11.510483 33 H 9.619306 10.968796 11.509257 10.800013 9.427966 34 H 8.924535 10.201569 10.579957 9.758797 8.417816 35 H 11.140975 12.162610 12.076066 10.946871 9.806296 36 H 6.237845 7.306336 7.293499 6.203943 4.908273 37 H 2.876026 4.206238 5.250976 5.289527 4.302835 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288229 9.436561 9.547713 8.533208 7.248832 43 H 7.799597 9.052606 9.415952 8.609926 7.284281 31 32 33 34 35 31 C 0.000000 32 H 15.207853 0.000000 33 H 12.928812 4.153570 0.000000 34 H 11.964325 4.994226 3.572078 0.000000 35 H 13.280477 5.614155 7.027089 4.251232 0.000000 36 H 8.608951 6.639790 5.408614 4.507400 5.821528 37 H 6.581283 10.686170 7.341754 6.964656 10.052455 38 H 4.567735 12.459286 9.360131 8.835122 11.415561 39 H 2.664615 14.568423 11.695904 11.010598 13.124810 40 H 2.667203 13.149480 11.415266 10.275588 11.068280 41 H 4.584696 10.739302 8.978308 7.870142 8.950776 42 H 10.869886 4.577122 3.827890 4.524858 6.133985 43 H 10.791521 5.146400 2.780894 4.434263 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589912 2.204809 0.000000 39 H 8.304152 4.648185 2.447511 0.000000 40 H 6.526459 6.310843 4.945002 4.290606 0.000000 41 H 4.100058 4.783136 4.286676 4.943769 2.473746 42 H 2.673122 7.055217 8.455039 10.365365 8.872135 43 H 3.378779 6.106327 7.748874 9.869325 9.142173 41 42 43 41 H 0.000000 42 H 6.512733 0.000000 43 H 6.771166 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356219 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708371445 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356249524 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1455. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3435 1155. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1455. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2485 2409. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000526 -0.000000138 -0.000000308 2 9 -0.000001739 0.000001570 0.000000679 3 9 0.000000258 -0.000000031 0.000000081 4 8 -0.000001159 0.000000031 -0.000000427 5 1 -0.000001228 0.000000366 -0.000000157 6 7 -0.000002103 -0.000000194 -0.000001008 7 7 -0.000001084 -0.000000329 -0.000000709 8 7 -0.000001189 -0.000000419 -0.000000845 9 7 0.000000604 -0.000000170 0.000000096 10 7 0.000003292 -0.000000417 0.000000919 11 6 -0.000001680 -0.000000220 -0.000000827 12 6 -0.000001786 -0.000000340 -0.000000971 13 6 -0.000000662 -0.000000528 -0.000000699 14 6 -0.000000626 -0.000000020 -0.000000327 15 6 -0.000000652 0.000000349 0.000000120 16 6 -0.000001176 0.000000811 0.000000244 17 6 -0.000001228 0.000001190 0.000000560 18 6 -0.000000753 0.000001206 0.000000745 19 6 -0.000000252 0.000000854 0.000000582 20 6 -0.000000202 0.000000398 0.000000279 21 6 -0.000000054 -0.000000081 -0.000000105 22 6 0.000000022 -0.000000152 -0.000000076 23 6 0.000000016 -0.000000199 -0.000000192 24 6 0.000000623 -0.000000213 0.000000057 25 6 0.000001160 -0.000000255 0.000000220 26 6 0.000001187 -0.000000337 0.000000168 27 6 0.000001719 -0.000000396 0.000000349 28 6 0.000002271 -0.000000341 0.000000591 29 6 0.000002277 -0.000000251 0.000000642 30 6 0.000001719 -0.000000232 0.000000465 31 6 0.000002833 -0.000000373 0.000000794 32 1 -0.000001769 -0.000000116 -0.000000786 33 1 -0.000001960 -0.000000380 -0.000001095 34 1 -0.000001582 0.000000817 0.000000093 35 1 -0.000000772 0.000001545 0.000001036 36 1 0.000000366 -0.000000131 0.000000035 37 1 -0.000000109 -0.000000218 -0.000000252 38 1 0.000000760 -0.000000352 -0.000000006 39 1 0.000001735 -0.000000432 0.000000304 40 1 0.000002686 -0.000000237 0.000000838 41 1 0.000001709 -0.000000167 0.000000525 42 1 -0.000000239 -0.000000652 -0.000000656 43 1 -0.000000704 -0.000000818 -0.000000977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003292 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000057 RMS 0.000000011 Search for a local minimum. Step number 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= -2.27D-11 DEPred=-3.64D-12 R= 6.25D+00 Trust test= 6.25D+00 RLast= 7.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-2.66353697D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002079 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 -0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91887 -0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 -0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 -0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 -0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 -0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 -0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 -0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 -0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 -0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 -0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 -0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 -0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85223 -0.00000 0.00000 -0.00000 -0.00000 -2.85223 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09301 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90183 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 -0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00000 -0.00000 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07766 -0.00000 0.00000 -0.00003 -0.00003 -3.07769 D80 0.06461 -0.00000 0.00000 -0.00003 -0.00003 0.06458 D81 0.07535 -0.00000 0.00000 -0.00003 -0.00003 0.07531 D82 -3.06557 -0.00000 0.00000 -0.00003 -0.00003 -3.06560 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00000 -0.00000 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 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=-2.758957D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233979 5.336064 7.763115 2 9 0 -0.209403 7.358270 1.454106 3 9 0 3.029549 10.099841 4.840812 4 8 0 2.783135 5.893664 5.091164 5 1 0 1.838048 5.707570 5.036013 6 7 0 4.851967 6.240115 1.504167 7 7 0 4.808761 8.241239 2.550049 8 7 0 4.710840 7.232908 3.444442 9 7 0 1.916310 7.709220 8.767770 10 7 0 -0.156716 9.187810 15.911224 11 6 0 4.895024 7.593332 1.406764 12 6 0 4.725923 6.052026 2.801494 13 6 0 4.463371 7.507984 4.834621 14 6 0 2.973945 7.286569 5.178664 15 6 0 2.074389 8.054478 4.161653 16 6 0 1.282075 7.344781 3.260265 17 6 0 0.549352 8.050802 2.323642 18 6 0 0.525396 9.443961 2.303933 19 6 0 1.347035 10.131585 3.171368 20 6 0 2.119879 9.440129 4.055791 21 6 0 2.621985 7.813804 6.505054 22 6 0 2.249859 7.098283 7.625130 23 6 0 1.780212 5.496557 9.376804 24 6 0 1.658578 6.838349 9.749277 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069388 6.441028 12.146909 27 6 0 0.701804 6.917129 13.391355 28 6 0 0.532259 8.290732 13.584710 29 6 0 0.734610 9.179572 12.524848 30 6 0 1.101633 8.693341 11.284920 31 6 0 0.152069 8.786247 14.868939 32 1 0 4.999118 8.114561 0.469851 33 1 0 4.645944 5.110883 3.316837 34 1 0 1.267084 6.266243 3.226289 35 1 0 -0.180099 9.936447 1.642545 36 1 0 2.637967 8.887360 6.627330 37 1 0 1.614066 4.623521 9.985538 38 1 0 1.201880 5.376798 12.016264 39 1 0 0.546998 6.233939 14.213250 40 1 0 0.602796 10.240439 12.678929 41 1 0 1.259902 9.370019 10.458570 42 1 0 4.745250 8.537399 5.020324 43 1 0 5.057015 6.840064 5.455604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061375 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443751 4.555198 0.964812 0.000000 6 N 6.844385 5.183652 5.417739 4.155315 4.673462 7 N 6.499662 5.211785 3.444938 4.008931 4.628675 8 N 5.327644 5.309043 3.604982 2.867283 3.621144 9 N 2.596559 7.624402 4.730261 4.191070 4.235416 10 N 9.324325 14.572516 11.555868 11.686223 11.591435 11 C 7.251181 5.110056 4.642766 4.574249 5.106138 12 C 5.598220 5.280073 4.839557 3.007007 3.667634 13 C 4.273582 5.769325 2.962028 2.344149 3.189728 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515061 3.609878 2.357350 2.456711 2.515620 16 C 5.021626 2.342412 3.625211 2.776889 2.478477 17 C 6.308379 1.345883 4.084861 4.159593 3.808994 18 C 7.042495 2.369018 3.624460 5.046845 4.811230 19 C 6.698346 3.614244 2.370423 4.869083 4.825962 20 C 5.531783 4.065520 1.370758 3.753574 3.869401 21 C 2.805791 5.808299 2.856881 2.389977 2.684933 22 C 1.767684 6.648090 4.167697 2.855954 2.967693 23 C 1.683940 8.378167 6.582271 4.419305 4.346302 24 C 2.555932 8.518775 6.050613 4.884166 4.850334 25 C 3.983919 9.739921 7.053200 6.339976 6.281831 26 C 4.668498 10.807991 8.402868 7.281489 7.189830 27 C 6.043543 11.980101 9.415935 8.618155 8.518558 28 C 6.746620 12.188974 9.271736 9.107838 9.025411 29 C 6.300378 11.259201 8.072053 8.381724 8.327966 30 C 4.995661 10.007304 6.871799 7.002018 6.964624 31 C 8.168895 13.495462 10.515167 10.530642 10.440652 32 H 8.279960 5.354384 5.189012 5.585651 6.052752 33 H 5.063365 5.665237 5.461221 2.689059 3.346024 34 H 4.731058 2.552091 4.517681 2.432074 1.978185 35 H 8.028242 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142714 7.646036 5.189883 5.071798 38 H 4.376776 10.838687 8.782632 7.122116 7.016982 39 H 6.727282 12.830901 10.437952 9.398327 9.282541 40 H 7.132944 11.617367 8.206398 9.012354 8.971451 41 H 4.948443 9.342717 5.934938 6.573760 6.569012 42 H 4.906927 6.217463 2.327462 3.293060 4.057093 43 H 3.944129 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799755 14.336607 13 C 3.584748 2.424092 1.438577 4.690168 12.118505 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621744 12.013105 16 C 4.128959 3.707501 3.435530 5.555870 12.865211 17 C 4.739476 4.269672 4.386699 6.596366 13.653340 18 C 5.442745 4.455820 4.869030 6.835580 13.626784 19 C 5.496149 3.992868 4.448829 6.124675 12.862966 20 C 4.920893 3.306764 3.458128 5.023966 12.074678 21 C 5.697209 4.539466 3.750746 2.372510 9.903793 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483335 7.956756 6.840790 2.298984 7.750850 24 C 8.862137 7.982521 7.015905 1.337236 6.839945 25 C 10.280803 9.280531 8.375348 2.432201 5.372172 26 C 11.296736 10.455783 9.466794 3.707313 4.818527 27 C 12.609022 11.668516 10.729080 4.845613 3.498969 28 C 12.992476 11.834469 11.018374 5.045460 2.586909 29 C 12.126353 10.815534 10.102162 4.204043 3.501724 30 C 10.758553 9.499745 8.753990 2.822806 4.819816 31 C 14.394060 13.180927 12.398160 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314732 33 H 2.145550 3.227011 2.126848 6.626834 14.082097 34 H 3.977157 4.111130 3.583502 5.762958 13.094667 35 H 6.245295 5.346590 5.871732 7.753987 14.288324 36 H 6.177095 4.664122 4.143041 2.547604 9.700062 37 H 9.221228 8.864562 7.693169 3.331043 7.686491 38 H 11.161212 10.527290 9.446379 4.062428 5.616076 39 H 13.418405 12.578638 11.588906 5.805577 3.479034 40 H 12.606878 11.148146 10.545000 4.840408 3.483190 41 H 10.143006 8.741467 8.103962 2.459253 5.636616 42 H 4.201460 2.488775 2.046042 4.767823 11.960936 43 H 4.001980 3.235301 2.078205 4.646494 11.917000 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706990 3.553291 2.558529 1.394249 17 C 4.464841 4.654803 4.681796 3.822807 2.388312 18 C 4.829429 5.421920 5.065573 4.349001 2.789473 19 C 4.705824 5.310037 4.400141 3.843200 2.413313 20 C 4.257867 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522048 3.585308 2.558310 3.597329 23 C 8.810225 7.226372 5.645937 4.717364 5.816125 24 C 8.980095 7.635352 5.698168 4.777196 5.733535 25 C 10.333737 9.060110 7.016695 6.142638 7.003921 26 C 11.459233 10.042826 8.131856 7.273151 8.208384 27 C 12.714982 11.361650 9.365692 8.529209 9.400264 28 C 12.954631 11.784582 9.624469 8.810890 9.551335 29 C 11.976518 10.966117 8.708470 7.909772 8.544231 30 C 10.638506 9.595860 7.369716 6.539949 7.217710 31 C 14.323017 13.191638 10.995855 10.203600 10.903063 32 H 1.077182 3.124939 4.439164 5.192284 4.710314 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270104 3.491405 3.787466 2.786791 2.173575 35 H 5.594876 6.364034 6.135845 5.428995 3.869163 36 H 5.832934 5.199586 2.906645 2.184959 2.662870 37 H 9.652970 7.958314 6.555197 5.661019 6.775028 38 H 11.450495 9.888721 8.170391 7.317119 8.344230 39 H 13.592622 12.154204 10.243040 9.413918 10.328693 40 H 12.348770 11.493768 9.159887 8.402481 8.915605 41 H 9.914934 9.036215 6.734849 5.929259 6.484227 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672920 4.970162 4.255710 2.982605 22 C 4.477658 5.648433 6.065568 5.463700 4.270986 23 C 6.409066 7.601729 8.196467 7.757485 6.631766 24 C 6.519625 7.605293 7.969094 7.362836 6.276771 25 C 7.820443 8.817036 9.060651 8.394186 7.386407 26 C 8.935013 9.967868 10.305227 9.708637 8.692775 27 C 10.156702 11.126667 11.373079 10.732995 9.773905 28 C 10.394769 11.263637 11.339573 10.606144 9.728410 29 C 9.460374 10.265137 10.226473 9.421729 8.585557 30 C 8.139181 9.001243 9.030703 8.243694 7.338585 31 C 11.752279 12.573113 12.587745 11.835161 11.010177 32 H 4.711198 4.820895 5.014514 4.970342 4.786033 33 H 4.038455 5.139225 6.064689 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893363 2.680818 37 H 7.262560 8.460764 9.133942 8.766013 7.656204 38 H 8.974794 10.075864 10.551248 10.042971 8.984572 39 H 11.033685 12.027626 12.334364 11.736902 10.766968 40 H 9.877120 10.584391 10.405811 9.537267 8.792073 41 H 7.477812 8.271775 8.187983 7.327407 6.460654 42 H 4.063709 5.011430 5.099784 4.184248 2.939017 43 H 4.395956 5.620863 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010458 4.719320 3.011774 2.500730 1.397178 27 C 7.205017 5.973160 4.392905 3.766477 2.413976 28 C 7.397023 6.315748 5.203007 4.253064 2.785265 29 C 6.454876 5.534887 4.956618 3.746843 2.414286 30 C 5.092365 4.154118 3.784285 2.471717 1.397916 31 C 8.775005 7.728047 6.605790 5.681092 4.213312 32 H 6.493450 7.732352 9.825941 9.944631 11.274392 33 H 4.644019 5.315296 6.714489 7.299642 8.749059 34 H 3.870529 4.583442 6.219690 6.559721 7.924874 35 H 6.000106 7.053453 9.130948 8.871193 9.900862 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827792 3.478534 1.077196 2.227838 2.931297 38 H 6.191054 4.831545 2.704729 2.735678 2.158688 39 H 8.137435 6.859311 5.045370 4.639825 3.394118 40 H 6.934149 6.174694 5.898709 4.612131 3.394926 41 H 4.461767 3.764197 4.055200 2.659209 2.141463 42 H 2.690030 3.883690 6.084167 5.897229 7.090287 43 H 2.824692 3.557196 5.283773 5.475856 6.797073 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381501 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433712 13.669895 13.855808 12.831338 11.510478 33 H 9.619314 10.968804 11.509260 10.800010 9.427963 34 H 8.924522 10.201556 10.579953 9.758801 8.417821 35 H 11.140954 12.162589 12.076057 10.946875 9.806302 36 H 6.237847 7.306337 7.293498 6.203940 4.908270 37 H 2.876027 4.206239 5.250979 5.289530 4.302838 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288242 9.436572 9.547714 8.533199 7.248822 43 H 7.799613 9.052621 9.415956 8.609918 7.284271 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928815 4.153570 0.000000 34 H 11.964320 4.994228 3.572080 0.000000 35 H 13.280467 5.614158 7.027091 4.251232 0.000000 36 H 8.608950 6.639789 5.408614 4.507400 5.821526 37 H 6.581286 10.686171 7.341756 6.964652 10.052449 38 H 4.567735 12.459295 9.360145 8.835102 11.415530 39 H 2.664615 14.568430 11.695915 11.010580 13.124781 40 H 2.667203 13.149472 11.415260 10.275598 11.068293 41 H 4.584696 10.739293 8.978299 7.870156 8.950796 42 H 10.869887 4.577122 3.827890 4.524859 6.133986 43 H 10.791524 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589917 2.204806 0.000000 39 H 8.304154 4.648185 2.447511 0.000000 40 H 6.526454 6.310847 4.945001 4.290606 0.000000 41 H 4.100051 4.783140 4.286676 4.943769 2.473745 42 H 2.673122 7.055218 8.455061 10.365382 8.872119 43 H 3.378780 6.106330 7.748902 9.869347 9.142158 41 42 43 41 H 0.000000 42 H 6.512712 0.000000 43 H 6.771145 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356216 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709171687 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357049774 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 569. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3312 2650. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 569. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2778 117. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000540 -0.000000145 -0.000000349 2 9 -0.000001732 0.000001592 0.000000697 3 9 0.000000244 -0.000000021 0.000000073 4 8 -0.000001136 0.000000030 -0.000000414 5 1 -0.000001232 0.000000376 -0.000000159 6 7 -0.000002123 -0.000000216 -0.000000995 7 7 -0.000001100 -0.000000337 -0.000000715 8 7 -0.000001165 -0.000000426 -0.000000803 9 7 0.000000607 -0.000000164 0.000000090 10 7 0.000003293 -0.000000415 0.000000925 11 6 -0.000001657 -0.000000197 -0.000000830 12 6 -0.000001787 -0.000000336 -0.000000997 13 6 -0.000000651 -0.000000525 -0.000000716 14 6 -0.000000637 -0.000000074 -0.000000258 15 6 -0.000000686 0.000000457 0.000000065 16 6 -0.000001211 0.000000808 0.000000221 17 6 -0.000001227 0.000001200 0.000000549 18 6 -0.000000735 0.000001204 0.000000756 19 6 -0.000000230 0.000000748 0.000000607 20 6 -0.000000214 0.000000426 0.000000265 21 6 -0.000000035 -0.000000122 -0.000000108 22 6 0.000000065 -0.000000112 -0.000000111 23 6 0.000000008 -0.000000205 -0.000000150 24 6 0.000000575 -0.000000208 0.000000046 25 6 0.000001181 -0.000000259 0.000000244 26 6 0.000001184 -0.000000326 0.000000182 27 6 0.000001741 -0.000000353 0.000000354 28 6 0.000002272 -0.000000340 0.000000587 29 6 0.000002249 -0.000000279 0.000000659 30 6 0.000001711 -0.000000220 0.000000482 31 6 0.000002837 -0.000000388 0.000000759 32 1 -0.000001767 -0.000000115 -0.000000791 33 1 -0.000001962 -0.000000383 -0.000001090 34 1 -0.000001582 0.000000821 0.000000089 35 1 -0.000000772 0.000001546 0.000001028 36 1 0.000000375 -0.000000125 0.000000033 37 1 -0.000000110 -0.000000237 -0.000000228 38 1 0.000000781 -0.000000369 -0.000000015 39 1 0.000001743 -0.000000430 0.000000306 40 1 0.000002678 -0.000000245 0.000000835 41 1 0.000001696 -0.000000168 0.000000511 42 1 -0.000000240 -0.000000646 -0.000000650 43 1 -0.000000705 -0.000000819 -0.000000983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003293 RMS 0.000000946 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 0.000000011 Search for a local minimum. Step number 172 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= 2.23D-11 DEPred=-2.76D-12 R=-8.08D+00 Trust test=-8.08D+00 RLast= 6.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-2.90319376D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002216 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 -0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 0.00000 0.00000 2.91887 R19 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 -0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 -0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 -0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 -0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 -0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 -0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 -0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 -0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 -0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 -0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 -0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13431 D5 -2.85223 0.00000 0.00000 -0.00000 -0.00000 -2.85223 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09301 D46 -3.03093 0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90183 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00000 0.00000 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07769 0.00000 0.00000 0.00004 0.00004 -3.07766 D80 0.06458 0.00000 0.00000 0.00003 0.00003 0.06461 D81 0.07531 0.00000 0.00000 0.00004 0.00004 0.07535 D82 -3.06560 0.00000 0.00000 0.00004 0.00004 -3.06556 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.122286D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233966 5.336064 7.763113 2 9 0 -0.209398 7.358287 1.454098 3 9 0 3.029557 10.099841 4.840815 4 8 0 2.783124 5.893664 5.091162 5 1 0 1.838037 5.707574 5.036010 6 7 0 4.851964 6.240107 1.504169 7 7 0 4.808767 8.241230 2.550053 8 7 0 4.710838 7.232899 3.444445 9 7 0 1.916308 7.709221 8.767770 10 7 0 -0.156710 9.187807 15.911228 11 6 0 4.895028 7.593324 1.406767 12 6 0 4.725916 6.052018 2.801496 13 6 0 4.463368 7.507976 4.834623 14 6 0 2.973941 7.286568 5.178664 15 6 0 2.074390 8.054482 4.161651 16 6 0 1.282075 7.344790 3.260260 17 6 0 0.549358 8.050815 2.323636 18 6 0 0.525409 9.443974 2.303929 19 6 0 1.347048 10.131593 3.171366 20 6 0 2.119887 9.440133 4.055791 21 6 0 2.621982 7.813804 6.505053 22 6 0 2.249853 7.098283 7.625130 23 6 0 1.780202 5.496557 9.376803 24 6 0 1.658574 6.838349 9.749277 25 6 0 1.271825 7.320941 11.080665 26 6 0 1.069426 6.441031 12.146919 27 6 0 0.701844 6.917131 13.391366 28 6 0 0.532261 8.290731 13.584712 29 6 0 0.734573 9.179568 12.524840 30 6 0 1.101595 8.693338 11.284912 31 6 0 0.152074 8.786245 14.868942 32 1 0 4.999127 8.114552 0.469854 33 1 0 4.645931 5.110875 3.316839 34 1 0 1.267079 6.266252 3.226284 35 1 0 -0.180081 9.936463 1.642538 36 1 0 2.637969 8.887359 6.627331 37 1 0 1.614050 4.623523 9.985536 38 1 0 1.201951 5.376803 12.016281 39 1 0 0.547069 6.233943 14.213269 40 1 0 0.602729 10.240433 12.678915 41 1 0 1.259834 9.370013 10.458554 42 1 0 4.745252 8.537390 5.020327 43 1 0 5.057009 6.840053 5.455607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061379 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780624 4.443752 4.555198 0.964812 0.000000 6 N 6.844383 5.183649 5.417741 4.155314 4.673462 7 N 6.499661 5.211783 3.444940 4.008931 4.628675 8 N 5.327643 5.309042 3.604984 2.867283 3.621144 9 N 2.596559 7.624407 4.730260 4.191070 4.235417 10 N 9.324324 14.572526 11.555870 11.686223 11.591436 11 C 7.251180 5.110053 4.642768 4.574248 5.106138 12 C 5.598218 5.280070 4.839558 3.007006 3.667634 13 C 4.273581 5.769324 2.962029 2.344149 3.189729 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515063 3.609878 2.357350 2.456711 2.515620 16 C 5.021629 2.342412 3.625211 2.776889 2.478478 17 C 6.308382 1.345883 4.084861 4.159593 3.808994 18 C 7.042499 2.369018 3.624460 5.046846 4.811231 19 C 6.698348 3.614244 2.370423 4.869083 4.825962 20 C 5.531784 4.065521 1.370758 3.753574 3.869401 21 C 2.805792 5.808301 2.856881 2.389977 2.684933 22 C 1.767684 6.648093 4.167697 2.855954 2.967694 23 C 1.683940 8.378173 6.582271 4.419305 4.346304 24 C 2.555932 8.518782 6.050613 4.884166 4.850335 25 C 3.983919 9.739929 7.053200 6.339976 6.281832 26 C 4.668497 10.808014 8.402866 7.281489 7.189837 27 C 6.043542 11.980123 9.415933 8.618155 8.518565 28 C 6.746619 12.188983 9.271737 9.107837 9.025412 29 C 6.300377 11.259195 8.072056 8.381724 8.327962 30 C 4.995661 10.007295 6.871802 7.002018 6.964619 31 C 8.168894 13.495471 10.515168 10.530642 10.440653 32 H 8.279960 5.354382 5.189015 5.585651 6.052752 33 H 5.063363 5.665235 5.461222 2.689058 3.346023 34 H 4.731060 2.552091 4.517681 2.432074 1.978186 35 H 8.028246 2.585220 4.534032 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142720 7.646036 5.189884 5.071800 38 H 4.376775 10.838722 8.782627 7.122116 7.016994 39 H 6.727282 12.830932 10.437950 9.398328 9.282551 40 H 7.132943 11.617350 8.206404 9.012353 8.971443 41 H 4.948443 9.342693 5.934944 6.573759 6.569001 42 H 4.906926 6.217462 2.327463 3.293061 4.057093 43 H 3.944127 6.634431 3.887768 2.489783 3.438074 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799754 14.336606 13 C 3.584748 2.424092 1.438577 4.690167 12.118503 14 C 4.257224 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621745 12.013109 16 C 4.128957 3.707500 3.435529 5.555873 12.865216 17 C 4.739473 4.269671 4.386698 6.596370 13.653348 18 C 5.442743 4.455819 4.869029 6.835585 13.626793 19 C 5.496148 3.992868 4.448829 6.124678 12.862974 20 C 4.920893 3.306764 3.458129 5.023968 12.074682 21 C 5.697208 4.539466 3.750746 2.372510 9.903793 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483333 7.956755 6.840788 2.298984 7.750849 24 C 8.862135 7.982520 7.015903 1.337236 6.839944 25 C 10.280801 9.280530 8.375347 2.432201 5.372172 26 C 11.296729 10.455775 9.466784 3.707312 4.818527 27 C 12.609017 11.668510 10.729072 4.845613 3.498969 28 C 12.992475 11.834469 11.018373 5.045460 2.586909 29 C 12.126357 10.815541 10.102168 4.204044 3.501724 30 C 10.758557 9.499752 8.753996 2.822808 4.819816 31 C 14.394059 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314733 33 H 2.145550 3.227011 2.126848 6.626832 14.082094 34 H 3.977155 4.111129 3.583501 5.762961 13.094672 35 H 6.245292 5.346588 5.871730 7.753992 14.288336 36 H 6.177095 4.664123 4.143041 2.547604 9.700064 37 H 9.221226 8.864561 7.693167 3.331043 7.686488 38 H 11.161200 10.527277 9.446363 4.062426 5.616076 39 H 13.418397 12.578628 11.588894 5.805576 3.479034 40 H 12.606885 11.148157 10.545011 4.840410 3.483190 41 H 10.143013 8.741480 8.103976 2.459256 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960935 43 H 4.001980 3.235300 2.078205 4.646491 11.916996 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068247 3.706988 3.553290 2.558529 1.394249 17 C 4.464840 4.654801 4.681795 3.822807 2.388312 18 C 4.829427 5.421918 5.065572 4.349001 2.789473 19 C 4.705824 5.310036 4.400141 3.843200 2.413313 20 C 4.257868 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522046 3.585307 2.558310 3.597331 23 C 8.810224 7.226370 5.645935 4.717364 5.816127 24 C 8.980094 7.635349 5.698166 4.777196 5.733537 25 C 10.333736 9.060108 7.016693 6.142638 7.003924 26 C 11.459227 10.042817 8.131845 7.273149 8.208391 27 C 12.714977 11.361642 9.365683 8.529208 9.400271 28 C 12.954631 11.784580 9.624467 8.810891 9.551338 29 C 11.976523 10.966121 8.708477 7.909774 8.544230 30 C 10.638511 9.595865 7.369724 6.539950 7.217708 31 C 14.323017 13.191636 10.995853 10.203600 10.903066 32 H 1.077182 3.124939 4.439164 5.192285 4.710314 33 H 3.142129 1.075976 2.843078 3.315959 3.998920 34 H 4.270102 3.491402 3.787465 2.786791 2.173575 35 H 5.594874 6.364032 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906645 2.184959 2.662871 37 H 9.652970 7.958313 6.555196 5.661019 6.775030 38 H 11.450484 9.888706 8.170371 7.317115 8.344240 39 H 13.592614 12.154193 10.243025 9.413916 10.328702 40 H 12.348779 11.493776 9.159900 8.402483 8.915601 41 H 9.914944 9.036225 6.734866 5.929262 6.484220 42 H 3.737849 3.331765 1.083346 2.174205 2.846757 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541752 4.672921 4.970163 4.255711 2.982605 22 C 4.477660 5.648436 6.065571 5.463702 4.270988 23 C 6.409070 7.601734 8.196472 7.757488 6.631768 24 C 6.519629 7.605299 7.969100 7.362840 6.276773 25 C 7.820448 8.817042 9.060658 8.394191 7.386410 26 C 8.935027 9.967887 10.305246 9.708650 8.692781 27 C 10.156715 11.126685 11.373097 10.733008 9.773912 28 C 10.394774 11.263644 11.339581 10.606151 9.728413 29 C 9.460370 10.265132 10.226470 9.421728 8.585557 30 C 8.139176 9.001236 9.030698 8.243691 7.338584 31 C 11.752284 12.573121 12.587753 11.835168 11.010181 32 H 4.711196 4.820893 5.014513 4.970341 4.786034 33 H 4.038453 5.139223 6.064688 6.009276 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262564 8.460769 9.133947 8.766016 7.656206 38 H 8.974814 10.075891 10.551274 10.042988 8.984580 39 H 11.033703 12.027651 12.334389 11.736919 10.766976 40 H 9.877110 10.584378 10.405799 9.537261 8.792071 41 H 7.477798 8.271756 8.187965 7.327395 6.460649 42 H 4.063708 5.011429 5.099783 4.184248 2.939016 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547542 1.468014 0.000000 26 C 6.010457 4.719319 3.011774 2.500729 1.397178 27 C 7.205016 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203005 4.253064 2.785264 29 C 6.454879 5.534888 4.956617 3.746843 2.414286 30 C 5.092367 4.154119 3.784283 2.471717 1.397916 31 C 8.775005 7.728047 6.605788 5.681092 4.213312 32 H 6.493450 7.732352 9.825940 9.944630 11.274392 33 H 4.644019 5.315294 6.714486 7.299639 8.749057 34 H 3.870530 4.583444 6.219694 6.559725 7.924878 35 H 6.000108 7.053457 9.130954 8.871199 9.900871 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931295 38 H 6.191050 4.831543 2.704730 2.735678 2.158687 39 H 8.137433 6.859310 5.045370 4.639825 3.394118 40 H 6.934153 6.174696 5.898707 4.612131 3.394926 41 H 4.461771 3.764199 4.055198 2.659209 2.141463 42 H 2.690030 3.883689 6.084165 5.897227 7.090285 43 H 2.824691 3.557194 5.283769 5.475852 6.797069 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433707 13.669891 13.855808 12.831343 11.510483 33 H 9.619305 10.968796 11.509257 10.800013 9.427967 34 H 8.924536 10.201569 10.579957 9.758797 8.417815 35 H 11.140976 12.162612 12.076067 10.946871 9.806295 36 H 6.237844 7.306336 7.293499 6.203944 4.908273 37 H 2.876026 4.206238 5.250976 5.289527 4.302835 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288228 9.436560 9.547713 8.533209 7.248833 43 H 7.799596 9.052605 9.415952 8.609926 7.284281 31 32 33 34 35 31 C 0.000000 32 H 15.207853 0.000000 33 H 12.928812 4.153570 0.000000 34 H 11.964325 4.994226 3.572077 0.000000 35 H 13.280477 5.614155 7.027089 4.251232 0.000000 36 H 8.608951 6.639790 5.408614 4.507400 5.821528 37 H 6.581283 10.686170 7.341753 6.964656 10.052456 38 H 4.567735 12.459285 9.360130 8.835124 11.415562 39 H 2.664615 14.568423 11.695903 11.010599 13.124811 40 H 2.667203 13.149480 11.415267 10.275587 11.068279 41 H 4.584696 10.739302 8.978308 7.870141 8.950774 42 H 10.869886 4.577122 3.827890 4.524858 6.133985 43 H 10.791520 5.146400 2.780894 4.434263 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589912 2.204809 0.000000 39 H 8.304151 4.648185 2.447511 0.000000 40 H 6.526460 6.310843 4.945002 4.290606 0.000000 41 H 4.100059 4.783136 4.286676 4.943769 2.473746 42 H 2.673122 7.055217 8.455038 10.365364 8.872137 43 H 3.378779 6.106327 7.748872 9.869324 9.142174 41 42 43 41 H 0.000000 42 H 6.512734 0.000000 43 H 6.771168 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356219 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708358350 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356236428 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3327. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1218 919. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3327. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2963 851. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000526 -0.000000136 -0.000000308 2 9 -0.000001739 0.000001570 0.000000679 3 9 0.000000270 -0.000000020 0.000000092 4 8 -0.000001159 0.000000033 -0.000000426 5 1 -0.000001228 0.000000365 -0.000000158 6 7 -0.000002103 -0.000000195 -0.000001009 7 7 -0.000001085 -0.000000332 -0.000000707 8 7 -0.000001187 -0.000000417 -0.000000844 9 7 0.000000606 -0.000000173 0.000000088 10 7 0.000003292 -0.000000418 0.000000917 11 6 -0.000001679 -0.000000219 -0.000000827 12 6 -0.000001786 -0.000000339 -0.000000971 13 6 -0.000000664 -0.000000528 -0.000000701 14 6 -0.000000627 -0.000000014 -0.000000323 15 6 -0.000000652 0.000000338 0.000000122 16 6 -0.000001174 0.000000814 0.000000246 17 6 -0.000001227 0.000001196 0.000000561 18 6 -0.000000756 0.000001199 0.000000743 19 6 -0.000000258 0.000000868 0.000000575 20 6 -0.000000212 0.000000381 0.000000272 21 6 -0.000000055 -0.000000087 -0.000000104 22 6 0.000000023 -0.000000146 -0.000000073 23 6 0.000000017 -0.000000204 -0.000000192 24 6 0.000000622 -0.000000210 0.000000051 25 6 0.000001160 -0.000000254 0.000000224 26 6 0.000001186 -0.000000339 0.000000171 27 6 0.000001718 -0.000000393 0.000000350 28 6 0.000002271 -0.000000341 0.000000594 29 6 0.000002276 -0.000000252 0.000000644 30 6 0.000001720 -0.000000229 0.000000464 31 6 0.000002833 -0.000000374 0.000000792 32 1 -0.000001769 -0.000000116 -0.000000786 33 1 -0.000001960 -0.000000380 -0.000001095 34 1 -0.000001582 0.000000819 0.000000093 35 1 -0.000000770 0.000001544 0.000001038 36 1 0.000000367 -0.000000133 0.000000035 37 1 -0.000000109 -0.000000219 -0.000000250 38 1 0.000000760 -0.000000353 -0.000000007 39 1 0.000001735 -0.000000432 0.000000303 40 1 0.000002686 -0.000000237 0.000000838 41 1 0.000001710 -0.000000168 0.000000525 42 1 -0.000000239 -0.000000653 -0.000000656 43 1 -0.000000704 -0.000000818 -0.000000977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003292 RMS 0.000000947 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 0.000000012 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= -2.77D-11 DEPred=-3.12D-12 R= 8.88D+00 Trust test= 8.88D+00 RLast= 7.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-3.09824571D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002237 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 -0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91887 -0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 -0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 -0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 -0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 -0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 -0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 -0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 -0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85223 -0.00000 0.00000 0.00000 0.00000 -2.85223 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09301 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90183 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00000 -0.00000 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07766 -0.00000 0.00000 -0.00004 -0.00004 -3.07769 D80 0.06461 -0.00000 0.00000 -0.00004 -0.00004 0.06458 D81 0.07535 -0.00000 0.00000 -0.00004 -0.00004 0.07531 D82 -3.06556 -0.00000 0.00000 -0.00004 -0.00004 -3.06560 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00000 -0.00000 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.194456D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233979 5.336064 7.763115 2 9 0 -0.209403 7.358270 1.454106 3 9 0 3.029548 10.099841 4.840812 4 8 0 2.783135 5.893664 5.091164 5 1 0 1.838048 5.707569 5.036013 6 7 0 4.851968 6.240115 1.504167 7 7 0 4.808761 8.241239 2.550049 8 7 0 4.710840 7.232908 3.444442 9 7 0 1.916310 7.709220 8.767770 10 7 0 -0.156716 9.187810 15.911224 11 6 0 4.895024 7.593332 1.406764 12 6 0 4.725923 6.052026 2.801494 13 6 0 4.463371 7.507984 4.834621 14 6 0 2.973945 7.286569 5.178664 15 6 0 2.074388 8.054478 4.161653 16 6 0 1.282075 7.344781 3.260265 17 6 0 0.549352 8.050802 2.323642 18 6 0 0.525396 9.443961 2.303933 19 6 0 1.347034 10.131585 3.171368 20 6 0 2.119879 9.440129 4.055791 21 6 0 2.621985 7.813804 6.505054 22 6 0 2.249859 7.098283 7.625130 23 6 0 1.780212 5.496557 9.376804 24 6 0 1.658578 6.838349 9.749277 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069387 6.441028 12.146909 27 6 0 0.701804 6.917129 13.391355 28 6 0 0.532259 8.290732 13.584710 29 6 0 0.734610 9.179572 12.524848 30 6 0 1.101633 8.693342 11.284920 31 6 0 0.152069 8.786247 14.868939 32 1 0 4.999119 8.114561 0.469851 33 1 0 4.645944 5.110883 3.316837 34 1 0 1.267084 6.266243 3.226289 35 1 0 -0.180099 9.936446 1.642545 36 1 0 2.637967 8.887360 6.627330 37 1 0 1.614066 4.623521 9.985538 38 1 0 1.201879 5.376797 12.016264 39 1 0 0.546997 6.233939 14.213250 40 1 0 0.602796 10.240439 12.678929 41 1 0 1.259903 9.370019 10.458570 42 1 0 4.745250 8.537399 5.020324 43 1 0 5.057015 6.840064 5.455604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061375 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443751 4.555198 0.964812 0.000000 6 N 6.844385 5.183652 5.417739 4.155315 4.673462 7 N 6.499662 5.211785 3.444938 4.008931 4.628675 8 N 5.327644 5.309043 3.604982 2.867283 3.621144 9 N 2.596559 7.624402 4.730261 4.191070 4.235416 10 N 9.324325 14.572516 11.555868 11.686223 11.591435 11 C 7.251181 5.110056 4.642766 4.574249 5.106138 12 C 5.598220 5.280073 4.839557 3.007007 3.667634 13 C 4.273582 5.769325 2.962028 2.344149 3.189728 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515061 3.609878 2.357350 2.456711 2.515620 16 C 5.021626 2.342412 3.625211 2.776889 2.478477 17 C 6.308379 1.345883 4.084861 4.159593 3.808994 18 C 7.042495 2.369018 3.624460 5.046845 4.811230 19 C 6.698346 3.614244 2.370423 4.869083 4.825962 20 C 5.531783 4.065520 1.370758 3.753574 3.869401 21 C 2.805791 5.808299 2.856881 2.389977 2.684933 22 C 1.767684 6.648090 4.167697 2.855954 2.967693 23 C 1.683940 8.378167 6.582271 4.419305 4.346302 24 C 2.555932 8.518775 6.050613 4.884166 4.850334 25 C 3.983919 9.739921 7.053200 6.339976 6.281831 26 C 4.668498 10.807991 8.402868 7.281489 7.189830 27 C 6.043543 11.980100 9.415935 8.618155 8.518558 28 C 6.746620 12.188974 9.271735 9.107838 9.025411 29 C 6.300378 11.259201 8.072053 8.381724 8.327967 30 C 4.995661 10.007304 6.871799 7.002018 6.964624 31 C 8.168895 13.495462 10.515167 10.530642 10.440652 32 H 8.279960 5.354385 5.189012 5.585651 6.052752 33 H 5.063365 5.665237 5.461221 2.689059 3.346024 34 H 4.731058 2.552091 4.517681 2.432074 1.978185 35 H 8.028242 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142714 7.646036 5.189883 5.071798 38 H 4.376776 10.838687 8.782632 7.122116 7.016982 39 H 6.727282 12.830900 10.437952 9.398327 9.282541 40 H 7.132944 11.617367 8.206398 9.012354 8.971451 41 H 4.948443 9.342717 5.934938 6.573760 6.569012 42 H 4.906927 6.217463 2.327462 3.293060 4.057093 43 H 3.944129 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799755 14.336607 13 C 3.584748 2.424092 1.438577 4.690168 12.118505 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621744 12.013105 16 C 4.128959 3.707501 3.435530 5.555870 12.865211 17 C 4.739476 4.269672 4.386699 6.596366 13.653340 18 C 5.442745 4.455820 4.869030 6.835580 13.626784 19 C 5.496149 3.992869 4.448829 6.124675 12.862966 20 C 4.920893 3.306764 3.458128 5.023966 12.074678 21 C 5.697209 4.539466 3.750746 2.372510 9.903793 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483335 7.956756 6.840790 2.298984 7.750850 24 C 8.862137 7.982521 7.015905 1.337236 6.839945 25 C 10.280803 9.280531 8.375348 2.432201 5.372172 26 C 11.296736 10.455783 9.466794 3.707313 4.818527 27 C 12.609022 11.668516 10.729080 4.845613 3.498969 28 C 12.992476 11.834469 11.018374 5.045460 2.586909 29 C 12.126353 10.815534 10.102162 4.204043 3.501724 30 C 10.758553 9.499745 8.753990 2.822806 4.819816 31 C 14.394060 13.180927 12.398160 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314732 33 H 2.145550 3.227011 2.126848 6.626834 14.082097 34 H 3.977157 4.111130 3.583502 5.762958 13.094667 35 H 6.245295 5.346590 5.871732 7.753987 14.288324 36 H 6.177095 4.664122 4.143041 2.547604 9.700062 37 H 9.221228 8.864562 7.693169 3.331043 7.686491 38 H 11.161212 10.527291 9.446379 4.062428 5.616076 39 H 13.418405 12.578638 11.588906 5.805577 3.479034 40 H 12.606878 11.148146 10.545000 4.840408 3.483190 41 H 10.143005 8.741467 8.103962 2.459253 5.636616 42 H 4.201460 2.488775 2.046042 4.767823 11.960936 43 H 4.001980 3.235301 2.078205 4.646494 11.917000 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706990 3.553291 2.558529 1.394249 17 C 4.464842 4.654803 4.681796 3.822807 2.388312 18 C 4.829429 5.421920 5.065573 4.349001 2.789473 19 C 4.705824 5.310037 4.400141 3.843200 2.413313 20 C 4.257867 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418535 22 C 6.775696 5.522048 3.585308 2.558310 3.597329 23 C 8.810225 7.226372 5.645937 4.717364 5.816125 24 C 8.980095 7.635352 5.698168 4.777196 5.733535 25 C 10.333737 9.060110 7.016695 6.142638 7.003921 26 C 11.459233 10.042826 8.131856 7.273151 8.208384 27 C 12.714982 11.361650 9.365692 8.529209 9.400264 28 C 12.954631 11.784582 9.624469 8.810890 9.551335 29 C 11.976518 10.966117 8.708470 7.909772 8.544231 30 C 10.638506 9.595860 7.369716 6.539949 7.217710 31 C 14.323017 13.191638 10.995854 10.203600 10.903063 32 H 1.077182 3.124939 4.439164 5.192284 4.710314 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270104 3.491405 3.787466 2.786791 2.173575 35 H 5.594877 6.364034 6.135845 5.428994 3.869163 36 H 5.832935 5.199586 2.906645 2.184959 2.662870 37 H 9.652970 7.958314 6.555197 5.661019 6.775028 38 H 11.450495 9.888721 8.170391 7.317119 8.344230 39 H 13.592622 12.154204 10.243040 9.413918 10.328693 40 H 12.348770 11.493768 9.159887 8.402481 8.915605 41 H 9.914934 9.036215 6.734849 5.929259 6.484227 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672920 4.970162 4.255710 2.982605 22 C 4.477658 5.648433 6.065568 5.463700 4.270986 23 C 6.409066 7.601729 8.196467 7.757484 6.631766 24 C 6.519625 7.605293 7.969094 7.362836 6.276770 25 C 7.820443 8.817036 9.060651 8.394186 7.386407 26 C 8.935013 9.967868 10.305227 9.708637 8.692775 27 C 10.156702 11.126667 11.373079 10.732995 9.773905 28 C 10.394769 11.263637 11.339573 10.606144 9.728410 29 C 9.460374 10.265137 10.226473 9.421729 8.585557 30 C 8.139181 9.001243 9.030703 8.243694 7.338585 31 C 11.752279 12.573113 12.587745 11.835161 11.010177 32 H 4.711198 4.820895 5.014515 4.970342 4.786034 33 H 4.038455 5.139225 6.064689 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866559 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893363 2.680818 37 H 7.262560 8.460764 9.133942 8.766013 7.656204 38 H 8.974794 10.075863 10.551247 10.042971 8.984572 39 H 11.033685 12.027626 12.334364 11.736902 10.766968 40 H 9.877120 10.584392 10.405811 9.537267 8.792073 41 H 7.477813 8.271775 8.187983 7.327407 6.460654 42 H 4.063709 5.011430 5.099784 4.184249 2.939017 43 H 4.395956 5.620863 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010458 4.719320 3.011774 2.500730 1.397178 27 C 7.205017 5.973160 4.392905 3.766477 2.413976 28 C 7.397023 6.315748 5.203007 4.253064 2.785265 29 C 6.454876 5.534887 4.956618 3.746843 2.414286 30 C 5.092365 4.154118 3.784285 2.471717 1.397916 31 C 8.775005 7.728047 6.605790 5.681092 4.213312 32 H 6.493450 7.732352 9.825941 9.944631 11.274392 33 H 4.644019 5.315296 6.714489 7.299642 8.749059 34 H 3.870529 4.583442 6.219690 6.559721 7.924874 35 H 6.000106 7.053453 9.130948 8.871193 9.900862 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827792 3.478534 1.077196 2.227838 2.931297 38 H 6.191054 4.831545 2.704729 2.735678 2.158688 39 H 8.137435 6.859311 5.045370 4.639825 3.394118 40 H 6.934149 6.174694 5.898709 4.612131 3.394926 41 H 4.461767 3.764197 4.055200 2.659209 2.141463 42 H 2.690030 3.883690 6.084167 5.897229 7.090287 43 H 2.824692 3.557196 5.283773 5.475856 6.797073 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433712 13.669895 13.855808 12.831338 11.510478 33 H 9.619314 10.968804 11.509260 10.800010 9.427963 34 H 8.924522 10.201556 10.579953 9.758801 8.417821 35 H 11.140953 12.162589 12.076057 10.946875 9.806302 36 H 6.237847 7.306337 7.293498 6.203940 4.908269 37 H 2.876027 4.206239 5.250979 5.289530 4.302838 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288242 9.436572 9.547714 8.533199 7.248822 43 H 7.799613 9.052621 9.415956 8.609918 7.284271 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928815 4.153570 0.000000 34 H 11.964320 4.994228 3.572080 0.000000 35 H 13.280466 5.614158 7.027091 4.251232 0.000000 36 H 8.608950 6.639789 5.408614 4.507400 5.821526 37 H 6.581286 10.686171 7.341756 6.964652 10.052449 38 H 4.567735 12.459295 9.360145 8.835102 11.415530 39 H 2.664615 14.568430 11.695915 11.010580 13.124780 40 H 2.667203 13.149471 11.415260 10.275598 11.068294 41 H 4.584696 10.739293 8.978299 7.870156 8.950796 42 H 10.869887 4.577122 3.827890 4.524859 6.133986 43 H 10.791524 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589917 2.204806 0.000000 39 H 8.304154 4.648185 2.447511 0.000000 40 H 6.526454 6.310847 4.945001 4.290606 0.000000 41 H 4.100051 4.783140 4.286676 4.943769 2.473745 42 H 2.673122 7.055218 8.455061 10.365382 8.872119 43 H 3.378780 6.106330 7.748902 9.869347 9.142157 41 42 43 41 H 0.000000 42 H 6.512712 0.000000 43 H 6.771144 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356216 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709164327 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357042415 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 489. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2513 780. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 16. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2245 2125. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000540 -0.000000147 -0.000000353 2 9 -0.000001733 0.000001591 0.000000696 3 9 0.000000236 -0.000000027 0.000000066 4 8 -0.000001136 0.000000026 -0.000000415 5 1 -0.000001231 0.000000377 -0.000000159 6 7 -0.000002125 -0.000000216 -0.000000991 7 7 -0.000001101 -0.000000333 -0.000000718 8 7 -0.000001165 -0.000000427 -0.000000799 9 7 0.000000604 -0.000000164 0.000000098 10 7 0.000003293 -0.000000414 0.000000927 11 6 -0.000001656 -0.000000198 -0.000000829 12 6 -0.000001787 -0.000000340 -0.000001003 13 6 -0.000000650 -0.000000522 -0.000000716 14 6 -0.000000637 -0.000000082 -0.000000252 15 6 -0.000000686 0.000000478 0.000000062 16 6 -0.000001213 0.000000804 0.000000221 17 6 -0.000001231 0.000001191 0.000000545 18 6 -0.000000733 0.000001212 0.000000756 19 6 -0.000000218 0.000000734 0.000000621 20 6 -0.000000211 0.000000435 0.000000264 21 6 -0.000000033 -0.000000122 -0.000000112 22 6 0.000000067 -0.000000112 -0.000000114 23 6 0.000000008 -0.000000200 -0.000000146 24 6 0.000000573 -0.000000211 0.000000050 25 6 0.000001182 -0.000000261 0.000000244 26 6 0.000001185 -0.000000323 0.000000176 27 6 0.000001743 -0.000000357 0.000000352 28 6 0.000002273 -0.000000339 0.000000585 29 6 0.000002249 -0.000000278 0.000000654 30 6 0.000001711 -0.000000224 0.000000482 31 6 0.000002835 -0.000000387 0.000000763 32 1 -0.000001767 -0.000000115 -0.000000790 33 1 -0.000001962 -0.000000382 -0.000001089 34 1 -0.000001582 0.000000819 0.000000089 35 1 -0.000000775 0.000001547 0.000001026 36 1 0.000000375 -0.000000124 0.000000033 37 1 -0.000000110 -0.000000236 -0.000000229 38 1 0.000000782 -0.000000368 -0.000000015 39 1 0.000001743 -0.000000430 0.000000308 40 1 0.000002678 -0.000000244 0.000000835 41 1 0.000001695 -0.000000168 0.000000511 42 1 -0.000000241 -0.000000645 -0.000000650 43 1 -0.000000705 -0.000000819 -0.000000983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003293 RMS 0.000000947 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 0.000000012 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= 9.09D-12 DEPred=-3.19D-12 R=-2.85D+00 Trust test=-2.85D+00 RLast= 7.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-3.32983364D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002332 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 -0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 0.00000 0.00000 2.91887 R19 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 -0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 -0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 -0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 -0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 -0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 -0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 -0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 -0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 -0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 -0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13431 D5 -2.85223 0.00000 0.00000 -0.00000 -0.00000 -2.85223 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09301 D46 -3.03093 0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90182 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00000 0.00000 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07769 0.00000 0.00000 0.00004 0.00004 -3.07766 D80 0.06458 0.00000 0.00000 0.00004 0.00004 0.06461 D81 0.07531 0.00000 0.00000 0.00004 0.00004 0.07535 D82 -3.06560 0.00000 0.00000 0.00004 0.00004 -3.06556 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 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=-3.466289D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233966 5.336064 7.763113 2 9 0 -0.209398 7.358287 1.454098 3 9 0 3.029558 10.099841 4.840816 4 8 0 2.783124 5.893664 5.091162 5 1 0 1.838036 5.707574 5.036009 6 7 0 4.851964 6.240106 1.504169 7 7 0 4.808767 8.241230 2.550053 8 7 0 4.710838 7.232899 3.444445 9 7 0 1.916307 7.709221 8.767770 10 7 0 -0.156710 9.187807 15.911228 11 6 0 4.895028 7.593324 1.406767 12 6 0 4.725916 6.052017 2.801496 13 6 0 4.463368 7.507976 4.834623 14 6 0 2.973941 7.286568 5.178664 15 6 0 2.074390 8.054483 4.161651 16 6 0 1.282075 7.344790 3.260260 17 6 0 0.549358 8.050815 2.323636 18 6 0 0.525410 9.443975 2.303928 19 6 0 1.347049 10.131593 3.171366 20 6 0 2.119887 9.440134 4.055791 21 6 0 2.621982 7.813804 6.505053 22 6 0 2.249853 7.098283 7.625130 23 6 0 1.780201 5.496557 9.376802 24 6 0 1.658574 6.838350 9.749277 25 6 0 1.271825 7.320941 11.080665 26 6 0 1.069428 6.441031 12.146920 27 6 0 0.701846 6.917131 13.391366 28 6 0 0.532261 8.290730 13.584712 29 6 0 0.734571 9.179568 12.524840 30 6 0 1.101593 8.693338 11.284911 31 6 0 0.152074 8.786245 14.868942 32 1 0 4.999127 8.114552 0.469855 33 1 0 4.645931 5.110875 3.316839 34 1 0 1.267079 6.266252 3.226284 35 1 0 -0.180080 9.936464 1.642538 36 1 0 2.637969 8.887359 6.627331 37 1 0 1.614049 4.623523 9.985536 38 1 0 1.201954 5.376803 12.016282 39 1 0 0.547072 6.233943 14.213270 40 1 0 0.602727 10.240432 12.678914 41 1 0 1.259831 9.370013 10.458553 42 1 0 4.745252 8.537390 5.020328 43 1 0 5.057008 6.840053 5.455607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061379 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780625 4.443752 4.555198 0.964812 0.000000 6 N 6.844383 5.183649 5.417741 4.155314 4.673462 7 N 6.499661 5.211783 3.444940 4.008931 4.628675 8 N 5.327643 5.309042 3.604984 2.867283 3.621144 9 N 2.596559 7.624407 4.730260 4.191070 4.235417 10 N 9.324324 14.572526 11.555870 11.686223 11.591436 11 C 7.251180 5.110053 4.642768 4.574248 5.106138 12 C 5.598218 5.280070 4.839558 3.007006 3.667634 13 C 4.273580 5.769324 2.962029 2.344149 3.189729 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515063 3.609878 2.357350 2.456711 2.515620 16 C 5.021629 2.342412 3.625211 2.776889 2.478478 17 C 6.308382 1.345883 4.084861 4.159593 3.808995 18 C 7.042499 2.369018 3.624460 5.046846 4.811231 19 C 6.698348 3.614244 2.370423 4.869083 4.825962 20 C 5.531784 4.065521 1.370758 3.753574 3.869401 21 C 2.805792 5.808301 2.856881 2.389977 2.684933 22 C 1.767684 6.648093 4.167697 2.855954 2.967694 23 C 1.683940 8.378173 6.582271 4.419305 4.346304 24 C 2.555932 8.518782 6.050613 4.884166 4.850335 25 C 3.983919 9.739929 7.053200 6.339976 6.281832 26 C 4.668497 10.808015 8.402866 7.281489 7.189837 27 C 6.043542 11.980124 9.415933 8.618155 8.518565 28 C 6.746619 12.188983 9.271737 9.107837 9.025412 29 C 6.300377 11.259194 8.072056 8.381724 8.327962 30 C 4.995661 10.007295 6.871802 7.002018 6.964619 31 C 8.168894 13.495472 10.515168 10.530642 10.440653 32 H 8.279960 5.354381 5.189015 5.585651 6.052752 33 H 5.063362 5.665235 5.461222 2.689058 3.346023 34 H 4.731061 2.552091 4.517681 2.432074 1.978186 35 H 8.028246 2.585220 4.534032 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142720 7.646036 5.189884 5.071800 38 H 4.376775 10.838723 8.782627 7.122116 7.016995 39 H 6.727282 12.830934 10.437950 9.398328 9.282551 40 H 7.132943 11.617349 8.206404 9.012353 8.971443 41 H 4.948443 9.342692 5.934944 6.573759 6.569000 42 H 4.906925 6.217461 2.327463 3.293061 4.057093 43 H 3.944127 6.634431 3.887768 2.489783 3.438074 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799754 14.336606 13 C 3.584748 2.424092 1.438577 4.690167 12.118503 14 C 4.257224 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621746 12.013109 16 C 4.128957 3.707500 3.435529 5.555873 12.865216 17 C 4.739473 4.269671 4.386698 6.596370 13.653348 18 C 5.442743 4.455819 4.869029 6.835585 13.626794 19 C 5.496148 3.992868 4.448829 6.124678 12.862974 20 C 4.920893 3.306764 3.458129 5.023968 12.074682 21 C 5.697208 4.539466 3.750746 2.372510 9.903794 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483333 7.956755 6.840788 2.298984 7.750849 24 C 8.862135 7.982520 7.015903 1.337236 6.839944 25 C 10.280801 9.280530 8.375347 2.432201 5.372172 26 C 11.296729 10.455775 9.466784 3.707312 4.818527 27 C 12.609016 11.668510 10.729072 4.845613 3.498969 28 C 12.992475 11.834469 11.018373 5.045460 2.586909 29 C 12.126357 10.815541 10.102168 4.204044 3.501724 30 C 10.758557 9.499753 8.753996 2.822808 4.819816 31 C 14.394059 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314734 33 H 2.145550 3.227011 2.126848 6.626832 14.082094 34 H 3.977155 4.111129 3.583501 5.762962 13.094672 35 H 6.245292 5.346588 5.871730 7.753992 14.288336 36 H 6.177095 4.664123 4.143041 2.547604 9.700064 37 H 9.221226 8.864561 7.693167 3.331043 7.686488 38 H 11.161200 10.527276 9.446362 4.062426 5.616076 39 H 13.418396 12.578628 11.588893 5.805576 3.479034 40 H 12.606885 11.148158 10.545011 4.840410 3.483190 41 H 10.143014 8.741481 8.103976 2.459256 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960935 43 H 4.001980 3.235300 2.078205 4.646491 11.916996 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541412 1.559871 0.000000 16 C 4.068247 3.706988 3.553290 2.558529 1.394249 17 C 4.464839 4.654801 4.681795 3.822807 2.388312 18 C 4.829427 5.421918 5.065572 4.349001 2.789473 19 C 4.705824 5.310036 4.400141 3.843200 2.413313 20 C 4.257868 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504909 1.470089 2.418536 22 C 6.775696 5.522046 3.585307 2.558310 3.597331 23 C 8.810224 7.226370 5.645935 4.717364 5.816127 24 C 8.980094 7.635349 5.698166 4.777195 5.733537 25 C 10.333736 9.060108 7.016693 6.142638 7.003924 26 C 11.459227 10.042817 8.131844 7.273149 8.208392 27 C 12.714977 11.361642 9.365682 8.529208 9.400271 28 C 12.954631 11.784580 9.624467 8.810891 9.551338 29 C 11.976524 10.966121 8.708478 7.909774 8.544229 30 C 10.638511 9.595865 7.369724 6.539950 7.217708 31 C 14.323017 13.191636 10.995853 10.203600 10.903066 32 H 1.077182 3.124939 4.439164 5.192285 4.710314 33 H 3.142129 1.075976 2.843078 3.315959 3.998920 34 H 4.270102 3.491402 3.787465 2.786791 2.173575 35 H 5.594874 6.364032 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906645 2.184959 2.662871 37 H 9.652969 7.958312 6.555196 5.661019 6.775031 38 H 11.450484 9.888706 8.170370 7.317115 8.344240 39 H 13.592614 12.154193 10.243024 9.413916 10.328703 40 H 12.348779 11.493776 9.159901 8.402484 8.915601 41 H 9.914944 9.036225 6.734867 5.929262 6.484220 42 H 3.737849 3.331765 1.083346 2.174205 2.846757 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541752 4.672921 4.970163 4.255711 2.982605 22 C 4.477660 5.648436 6.065571 5.463702 4.270988 23 C 6.409070 7.601734 8.196472 7.757488 6.631768 24 C 6.519630 7.605299 7.969100 7.362840 6.276773 25 C 7.820448 8.817042 9.060658 8.394191 7.386410 26 C 8.935027 9.967887 10.305247 9.708650 8.692782 27 C 10.156715 11.126686 11.373098 10.733008 9.773912 28 C 10.394774 11.263644 11.339581 10.606151 9.728414 29 C 9.460370 10.265132 10.226470 9.421728 8.585557 30 C 8.139176 9.001236 9.030698 8.243691 7.338584 31 C 11.752284 12.573121 12.587754 11.835168 11.010181 32 H 4.711196 4.820893 5.014513 4.970341 4.786034 33 H 4.038453 5.139223 6.064688 6.009276 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844021 3.893364 2.680818 37 H 7.262564 8.460769 9.133947 8.766017 7.656206 38 H 8.974815 10.075892 10.551275 10.042989 8.984580 39 H 11.033704 12.027652 12.334390 11.736919 10.766976 40 H 9.877110 10.584378 10.405799 9.537260 8.792071 41 H 7.477797 8.271755 8.187964 7.327395 6.460649 42 H 4.063708 5.011429 5.099783 4.184247 2.939016 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547542 1.468014 0.000000 26 C 6.010456 4.719319 3.011774 2.500729 1.397178 27 C 7.205016 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203005 4.253064 2.785264 29 C 6.454879 5.534888 4.956617 3.746843 2.414286 30 C 5.092368 4.154119 3.784283 2.471717 1.397916 31 C 8.775005 7.728047 6.605788 5.681092 4.213312 32 H 6.493450 7.732352 9.825940 9.944630 11.274392 33 H 4.644018 5.315294 6.714486 7.299639 8.749056 34 H 3.870530 4.583444 6.219695 6.559726 7.924878 35 H 6.000108 7.053457 9.130955 8.871200 9.900871 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931295 38 H 6.191050 4.831543 2.704730 2.735678 2.158687 39 H 8.137433 6.859310 5.045370 4.639825 3.394118 40 H 6.934153 6.174696 5.898707 4.612131 3.394926 41 H 4.461772 3.764199 4.055198 2.659209 2.141463 42 H 2.690030 3.883689 6.084165 5.897227 7.090285 43 H 2.824691 3.557194 5.283769 5.475852 6.797069 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433707 13.669891 13.855808 12.831343 11.510483 33 H 9.619305 10.968796 11.509257 10.800013 9.427967 34 H 8.924537 10.201570 10.579958 9.758796 8.417815 35 H 11.140977 12.162612 12.076067 10.946871 9.806295 36 H 6.237844 7.306336 7.293499 6.203944 4.908274 37 H 2.876026 4.206238 5.250976 5.289527 4.302835 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288228 9.436560 9.547713 8.533209 7.248833 43 H 7.799595 9.052605 9.415952 8.609927 7.284282 31 32 33 34 35 31 C 0.000000 32 H 15.207853 0.000000 33 H 12.928812 4.153570 0.000000 34 H 11.964325 4.994226 3.572077 0.000000 35 H 13.280478 5.614155 7.027089 4.251232 0.000000 36 H 8.608952 6.639790 5.408614 4.507400 5.821528 37 H 6.581283 10.686170 7.341753 6.964656 10.052456 38 H 4.567735 12.459285 9.360129 8.835125 11.415564 39 H 2.664615 14.568423 11.695902 11.010600 13.124813 40 H 2.667203 13.149481 11.415267 10.275587 11.068279 41 H 4.584696 10.739303 8.978308 7.870140 8.950773 42 H 10.869886 4.577122 3.827890 4.524858 6.133985 43 H 10.791520 5.146400 2.780894 4.434263 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589911 2.204809 0.000000 39 H 8.304151 4.648185 2.447511 0.000000 40 H 6.526460 6.310843 4.945002 4.290606 0.000000 41 H 4.100059 4.783136 4.286676 4.943769 2.473746 42 H 2.673122 7.055217 8.455037 10.365364 8.872137 43 H 3.378779 6.106327 7.748871 9.869323 9.142175 41 42 43 41 H 0.000000 42 H 6.512735 0.000000 43 H 6.771169 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356219 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708347574 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356225651 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 604. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2051 648. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 939. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2339 1504. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 A.U. after 3 cycles NFock= 3 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 -0.000000533 -0.000000098 -0.000000271 2 9 -0.000001742 0.000001560 0.000000671 3 9 0.000000361 0.000000064 0.000000173 4 8 -0.000001189 0.000000057 -0.000000418 5 1 -0.000001212 0.000000348 -0.000000164 6 7 -0.000002100 -0.000000209 -0.000001033 7 7 -0.000001087 -0.000000380 -0.000000679 8 7 -0.000001187 -0.000000408 -0.000000862 9 7 0.000000643 -0.000000213 -0.000000047 10 7 0.000003287 -0.000000412 0.000000932 11 6 -0.000001679 -0.000000199 -0.000000831 12 6 -0.000001784 -0.000000306 -0.000000928 13 6 -0.000000672 -0.000000539 -0.000000699 14 6 -0.000000648 0.000000082 -0.000000249 15 6 -0.000000653 0.000000156 0.000000123 16 6 -0.000001134 0.000000887 0.000000274 17 6 -0.000001204 0.000001193 0.000000600 18 6 -0.000000837 0.000001012 0.000000670 19 6 -0.000000313 0.000001276 0.000000499 20 6 -0.000000218 0.000000114 0.000000303 21 6 -0.000000082 -0.000000146 -0.000000060 22 6 0.000000030 -0.000000069 -0.000000075 23 6 0.000000038 -0.000000275 -0.000000260 24 6 0.000000636 -0.000000148 -0.000000008 25 6 0.000001152 -0.000000238 0.000000246 26 6 0.000001154 -0.000000379 0.000000270 27 6 0.000001678 -0.000000218 0.000000389 28 6 0.000002246 -0.000000320 0.000000680 29 6 0.000002261 -0.000000352 0.000000786 30 6 0.000001714 -0.000000141 0.000000494 31 6 0.000002911 -0.000000474 0.000000532 32 1 -0.000001770 -0.000000115 -0.000000795 33 1 -0.000001958 -0.000000381 -0.000001101 34 1 -0.000001584 0.000000842 0.000000092 35 1 -0.000000763 0.000001559 0.000001042 36 1 0.000000369 -0.000000190 0.000000029 37 1 -0.000000112 -0.000000229 -0.000000234 38 1 0.000000749 -0.000000369 -0.000000027 39 1 0.000001728 -0.000000427 0.000000256 40 1 0.000002713 -0.000000264 0.000000816 41 1 0.000001731 -0.000000176 0.000000517 42 1 -0.000000234 -0.000000674 -0.000000662 43 1 -0.000000707 -0.000000804 -0.000000994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003287 RMS 0.000000950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000342 RMS 0.000000055 Search for a local minimum. Step number 175 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 DE= 1.64D-11 DEPred=-3.47D-12 R=-4.72D+00 Trust test=-4.72D+00 RLast= 7.61D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-4.13854932D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.24667 0.75333 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001765 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 -0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 -0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 -0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 -0.00000 0.00000 2.66193 R7 2.56512 -0.00000 -0.00000 0.00000 -0.00000 2.56512 R8 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 -0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 -0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 -0.00000 -0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 0.00000 2.71852 R13 2.52837 -0.00000 -0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 -0.00000 0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 0.00000 -0.00000 0.00000 0.00000 2.03558 R17 2.03330 -0.00000 -0.00000 0.00000 -0.00000 2.03330 R18 2.91887 -0.00000 -0.00000 0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 -0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 -0.00000 -0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 -0.00000 -0.00000 0.00000 -0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 0.00000 2.77807 R23 2.63475 -0.00000 -0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 0.00000 0.00000 -0.00000 0.00000 2.62754 R25 2.61344 -0.00000 -0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 0.00000 0.00000 -0.00000 0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 -0.00000 -0.00000 0.00000 0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 -0.00000 -0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 0.00000 -0.00000 0.00000 -0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 -0.00000 -0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 0.00000 -0.00000 0.00000 -0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 -0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 -0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 -0.00000 -0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 -0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 -0.00000 -0.00000 0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 -0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 0.00000 -0.00000 0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 -0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 -0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 0.00000 -0.00000 0.00000 -0.00000 2.12159 A12 1.92482 0.00000 -0.00000 0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 -0.00000 0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 0.00000 -0.00000 0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 -0.00000 0.00000 -0.00000 1.87820 A17 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 -0.00000 0.00000 -0.00000 0.00000 1.92723 A19 1.88699 0.00000 -0.00000 0.00000 0.00000 1.88699 A20 1.92141 -0.00000 -0.00000 0.00000 -0.00000 1.92141 A21 1.83230 0.00000 -0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 -0.00000 -0.00000 0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 -0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 -0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 -0.00000 0.00000 1.96105 A26 1.84796 0.00000 -0.00000 0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 -0.00000 0.00000 0.00000 2.11925 A29 2.06762 -0.00000 -0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 -0.00000 0.00000 -0.00000 2.07039 A31 2.13763 -0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 -0.00000 -0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 -0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 -0.00000 -0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 -0.00000 -0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 -0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 -0.00000 -0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 -0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 -0.00000 -0.00000 0.00000 0.00000 2.01217 A46 1.96742 0.00000 -0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 0.00000 1.95011 A50 2.10117 0.00000 -0.00000 0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 -0.00000 0.00000 2.23188 A52 1.99631 -0.00000 -0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 0.00000 -0.00000 0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 -0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 -0.00000 0.00000 2.12146 A56 2.07982 0.00000 -0.00000 0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 -0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 -0.00000 0.00000 2.10635 A60 2.07236 0.00000 -0.00000 0.00000 -0.00000 2.07236 A61 2.08910 0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 -0.00000 -0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 0.00000 -0.00000 0.00000 -0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 -0.00000 0.00000 2.09406 A67 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 0.00000 -0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 -0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 -0.00000 0.00000 -0.00000 2.10049 A73 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 -0.00000 0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 -0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85223 -0.00000 0.00000 0.00000 0.00000 -2.85222 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 -0.00000 0.00000 0.00000 1.29593 D8 0.00368 0.00000 0.00000 -0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 -0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 -0.00000 0.00000 -0.00000 -0.01217 D11 3.13211 0.00000 -0.00000 0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 -0.00000 0.00000 -0.01340 D13 -3.03496 -0.00000 -0.00000 0.00000 -0.00000 -3.03496 D14 0.00601 -0.00000 -0.00000 0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 -0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 -0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 -0.00000 0.00000 -3.12719 D18 3.02518 0.00000 0.00000 -0.00000 0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 -0.00000 0.00000 -0.11895 D20 1.75076 -0.00000 -0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 -0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 0.00000 -0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 -0.00000 0.00000 -0.00000 -1.24490 D24 2.93062 -0.00000 -0.00000 0.00000 -0.00000 2.93061 D25 0.83841 0.00000 -0.00000 0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 -0.00000 0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 -0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 -0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 -0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 -0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 -0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 -0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 -0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 -0.00000 0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 -0.00000 0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 -0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 -0.00000 0.00000 1.02858 D45 0.09301 -0.00000 -0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 -0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 -0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 -0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 -0.00000 -0.00000 -0.00000 2.22212 D50 -0.90182 -0.00000 -0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 -0.00000 0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 -0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 -0.00000 0.00000 -0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 0.00000 0.00000 -0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 -0.00000 0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 0.00000 -3.00363 D58 0.08544 0.00000 0.00000 -0.00000 0.00000 0.08544 D59 3.13766 -0.00000 -0.00000 0.00000 -0.00000 3.13766 D60 -0.06181 -0.00000 -0.00000 0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 -0.00000 0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 -0.00000 0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 -0.00000 0.00000 -3.10136 D64 0.09730 0.00000 0.00000 -0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 -0.00000 0.00000 0.09893 D66 -2.98560 0.00000 0.00000 -0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 -0.00000 0.00000 -0.00000 -0.04288 D68 3.03877 0.00000 -0.00000 0.00000 -0.00000 3.03877 D69 3.03883 0.00000 -0.00000 0.00000 -0.00000 3.03883 D70 -0.04870 -0.00000 -0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 -0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 -0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 -0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 -0.00000 0.00000 0.01664 D75 0.00453 0.00000 -0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 -0.00000 -0.00000 -0.00000 -3.12907 D78 0.00169 -0.00000 -0.00000 0.00000 -0.00000 0.00169 D79 -3.07766 -0.00000 -0.00003 0.00000 -0.00003 -3.07768 D80 0.06461 -0.00000 -0.00003 0.00000 -0.00003 0.06459 D81 0.07535 -0.00000 -0.00003 -0.00000 -0.00003 0.07532 D82 -3.06556 -0.00000 -0.00003 -0.00000 -0.00003 -3.06559 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 -0.00000 0.00000 -0.00000 0.00871 D85 0.00254 0.00000 -0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 -0.00000 -0.00000 -0.00000 -3.13356 D87 3.13859 0.00000 0.00000 -0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 -0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14075 -0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 -0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 -0.00000 0.00000 -0.00101 D96 3.14121 0.00000 -0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 -0.00000 0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 -0.00000 0.00000 -0.00000 0.00048 D104 3.14067 0.00000 -0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 -0.00000 -0.00000 -0.00000 -3.14029 D106 -0.00011 0.00000 -0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.434825D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233975 5.336064 7.763114 2 9 0 -0.209401 7.358274 1.454104 3 9 0 3.029550 10.099841 4.840813 4 8 0 2.783132 5.893664 5.091164 5 1 0 1.838046 5.707571 5.036012 6 7 0 4.851967 6.240113 1.504168 7 7 0 4.808763 8.241237 2.550050 8 7 0 4.710839 7.232906 3.444443 9 7 0 1.916310 7.709221 8.767770 10 7 0 -0.156714 9.187809 15.911225 11 6 0 4.895025 7.593330 1.406765 12 6 0 4.725921 6.052024 2.801495 13 6 0 4.463370 7.507982 4.834621 14 6 0 2.973944 7.286569 5.178664 15 6 0 2.074389 8.054479 4.161652 16 6 0 1.282075 7.344783 3.260263 17 6 0 0.549353 8.050805 2.323640 18 6 0 0.525400 9.443964 2.303932 19 6 0 1.347038 10.131587 3.171367 20 6 0 2.119881 9.440130 4.055791 21 6 0 2.621984 7.813804 6.505053 22 6 0 2.249857 7.098283 7.625130 23 6 0 1.780209 5.496557 9.376803 24 6 0 1.658577 6.838349 9.749277 25 6 0 1.271826 7.320941 11.080665 26 6 0 1.069397 6.441029 12.146912 27 6 0 0.701814 6.917130 13.391358 28 6 0 0.532259 8.290732 13.584711 29 6 0 0.734601 9.179571 12.524846 30 6 0 1.101624 8.693341 11.284918 31 6 0 0.152071 8.786247 14.868940 32 1 0 4.999121 8.114559 0.469852 33 1 0 4.645941 5.110881 3.316838 34 1 0 1.267083 6.266245 3.226288 35 1 0 -0.180094 9.936450 1.642542 36 1 0 2.637967 8.887359 6.627330 37 1 0 1.614061 4.623522 9.985538 38 1 0 1.201897 5.376799 12.016269 39 1 0 0.547015 6.233940 14.213255 40 1 0 0.602780 10.240438 12.678926 41 1 0 1.259885 9.370017 10.458566 42 1 0 4.745250 8.537397 5.020325 43 1 0 5.057013 6.840061 5.455605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061376 0.000000 3 F 5.645029 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443751 4.555198 0.964812 0.000000 6 N 6.844384 5.183651 5.417740 4.155315 4.673462 7 N 6.499661 5.211784 3.444939 4.008931 4.628675 8 N 5.327644 5.309043 3.604983 2.867283 3.621144 9 N 2.596559 7.624403 4.730260 4.191070 4.235416 10 N 9.324325 14.572519 11.555868 11.686223 11.591436 11 C 7.251181 5.110055 4.642767 4.574248 5.106138 12 C 5.598219 5.280072 4.839558 3.007006 3.667634 13 C 4.273582 5.769324 2.962028 2.344149 3.189728 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515061 3.609878 2.357350 2.456711 2.515620 16 C 5.021627 2.342412 3.625211 2.776889 2.478477 17 C 6.308379 1.345883 4.084861 4.159593 3.808994 18 C 7.042496 2.369018 3.624460 5.046845 4.811230 19 C 6.698346 3.614245 2.370423 4.869083 4.825962 20 C 5.531783 4.065520 1.370758 3.753574 3.869401 21 C 2.805791 5.808300 2.856881 2.389977 2.684933 22 C 1.767684 6.648091 4.167697 2.855954 2.967693 23 C 1.683940 8.378169 6.582271 4.419305 4.346303 24 C 2.555932 8.518777 6.050613 4.884166 4.850334 25 C 3.983919 9.739924 7.053200 6.339976 6.281831 26 C 4.668497 10.807997 8.402868 7.281489 7.189832 27 C 6.043543 11.980107 9.415934 8.618155 8.518560 28 C 6.746620 12.188977 9.271736 9.107838 9.025412 29 C 6.300378 11.259200 8.072053 8.381724 8.327966 30 C 4.995661 10.007302 6.871800 7.002018 6.964623 31 C 8.168894 13.495465 10.515167 10.530642 10.440653 32 H 8.279960 5.354383 5.189013 5.585651 6.052752 33 H 5.063365 5.665236 5.461222 2.689059 3.346023 34 H 4.731058 2.552091 4.517681 2.432074 1.978185 35 H 8.028243 2.585220 4.534033 6.084227 5.785494 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414782 9.142715 7.646036 5.189883 5.071798 38 H 4.376775 10.838696 8.782631 7.122116 7.016985 39 H 6.727282 12.830909 10.437951 9.398327 9.282544 40 H 7.132944 11.617364 8.206399 9.012353 8.971449 41 H 4.948443 9.342711 5.934939 6.573760 6.569009 42 H 4.906927 6.217462 2.327463 3.293060 4.057093 43 H 3.944129 6.634431 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285410 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799754 14.336607 13 C 3.584748 2.424092 1.438577 4.690168 12.118504 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621744 12.013106 16 C 4.128958 3.707500 3.435529 5.555871 12.865212 17 C 4.739475 4.269671 4.386698 6.596367 13.653343 18 C 5.442745 4.455820 4.869030 6.835582 13.626787 19 C 5.496149 3.992869 4.448829 6.124676 12.862968 20 C 4.920893 3.306764 3.458129 5.023967 12.074679 21 C 5.697208 4.539466 3.750746 2.372510 9.903793 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483335 7.956756 6.840790 2.298984 7.750850 24 C 8.862136 7.982520 7.015905 1.337236 6.839944 25 C 10.280802 9.280531 8.375348 2.432201 5.372172 26 C 11.296734 10.455781 9.466791 3.707313 4.818527 27 C 12.609021 11.668515 10.729078 4.845613 3.498969 28 C 12.992476 11.834469 11.018374 5.045460 2.586909 29 C 12.126354 10.815536 10.102163 4.204044 3.501724 30 C 10.758554 9.499747 8.753991 2.822807 4.819816 31 C 14.394059 13.180927 12.398160 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314732 33 H 2.145550 3.227011 2.126848 6.626833 14.082096 34 H 3.977156 4.111129 3.583502 5.762959 13.094669 35 H 6.245294 5.346589 5.871731 7.753988 14.288328 36 H 6.177095 4.664123 4.143041 2.547604 9.700062 37 H 9.221227 8.864561 7.693168 3.331043 7.686490 38 H 11.161209 10.527287 9.446375 4.062427 5.616076 39 H 13.418403 12.578635 11.588903 5.805577 3.479034 40 H 12.606879 11.148149 10.545003 4.840409 3.483190 41 H 10.143008 8.741470 8.103965 2.459254 5.636616 42 H 4.201460 2.488775 2.046042 4.767822 11.960936 43 H 4.001980 3.235300 2.078205 4.646493 11.916998 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706989 3.553291 2.558529 1.394249 17 C 4.464841 4.654803 4.681795 3.822807 2.388312 18 C 4.829429 5.421919 5.065573 4.349001 2.789473 19 C 4.705824 5.310037 4.400141 3.843200 2.413313 20 C 4.257867 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522047 3.585308 2.558310 3.597330 23 C 8.810225 7.226372 5.645937 4.717364 5.816125 24 C 8.980095 7.635351 5.698168 4.777196 5.733535 25 C 10.333737 9.060109 7.016694 6.142638 7.003922 26 C 11.459231 10.042824 8.131853 7.273150 8.208386 27 C 12.714981 11.361648 9.365690 8.529209 9.400266 28 C 12.954631 11.784581 9.624468 8.810891 9.551336 29 C 11.976520 10.966118 8.708472 7.909773 8.544231 30 C 10.638507 9.595861 7.369718 6.539949 7.217710 31 C 14.323017 13.191637 10.995854 10.203600 10.903064 32 H 1.077182 3.124939 4.439164 5.192284 4.710314 33 H 3.142129 1.075976 2.843078 3.315959 3.998920 34 H 4.270103 3.491404 3.787466 2.786791 2.173575 35 H 5.594876 6.364034 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906644 2.184959 2.662871 37 H 9.652970 7.958314 6.555197 5.661019 6.775029 38 H 11.450492 9.888717 8.170386 7.317118 8.344232 39 H 13.592620 12.154201 10.243036 9.413918 10.328695 40 H 12.348772 11.493770 9.159890 8.402481 8.915604 41 H 9.914937 9.036217 6.734853 5.929260 6.484226 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672920 4.970162 4.255710 2.982605 22 C 4.477659 5.648434 6.065569 5.463700 4.270987 23 C 6.409067 7.601730 8.196468 7.757485 6.631766 24 C 6.519627 7.605295 7.969096 7.362837 6.276771 25 C 7.820445 8.817038 9.060653 8.394187 7.386408 26 C 8.935017 9.967873 10.305232 9.708641 8.692777 27 C 10.156705 11.126672 11.373084 10.732998 9.773907 28 C 10.394771 11.263639 11.339575 10.606146 9.728411 29 C 9.460373 10.265136 10.226473 9.421729 8.585557 30 C 8.139180 9.001242 9.030702 8.243694 7.338585 31 C 11.752280 12.573116 12.587747 11.835163 11.010178 32 H 4.711197 4.820895 5.014514 4.970342 4.786034 33 H 4.038454 5.139224 6.064689 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866559 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262561 8.460765 9.133943 8.766014 7.656204 38 H 8.974799 10.075870 10.551254 10.042975 8.984573 39 H 11.033690 12.027632 12.334371 11.736906 10.766970 40 H 9.877118 10.584389 10.405809 9.537266 8.792073 41 H 7.477809 8.271771 8.187979 7.327404 6.460653 42 H 4.063709 5.011430 5.099784 4.184248 2.939017 43 H 4.395956 5.620863 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010458 4.719320 3.011774 2.500729 1.397178 27 C 7.205017 5.973159 4.392904 3.766477 2.413976 28 C 7.397024 6.315748 5.203006 4.253064 2.785264 29 C 6.454877 5.534887 4.956618 3.746843 2.414286 30 C 5.092366 4.154118 3.784284 2.471717 1.397916 31 C 8.775005 7.728047 6.605789 5.681092 4.213312 32 H 6.493450 7.732352 9.825941 9.944630 11.274392 33 H 4.644019 5.315295 6.714488 7.299641 8.749059 34 H 3.870530 4.583442 6.219691 6.559723 7.924875 35 H 6.000107 7.053454 9.130949 8.871195 9.900865 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478534 1.077196 2.227838 2.931296 38 H 6.191053 4.831545 2.704730 2.735678 2.158688 39 H 8.137434 6.859311 5.045370 4.639825 3.394118 40 H 6.934150 6.174695 5.898708 4.612131 3.394926 41 H 4.461768 3.764197 4.055200 2.659209 2.141463 42 H 2.690030 3.883690 6.084167 5.897228 7.090286 43 H 2.824692 3.557196 5.283772 5.475855 6.797072 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422923 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447207 3.708840 32 H 12.433710 13.669894 13.855808 12.831339 11.510479 33 H 9.619312 10.968802 11.509259 10.800011 9.427964 34 H 8.924526 10.201560 10.579954 9.758800 8.417820 35 H 11.140959 12.162595 12.076060 10.946875 9.806301 36 H 6.237846 7.306337 7.293498 6.203941 4.908271 37 H 2.876026 4.206239 5.250978 5.289529 4.302837 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288238 9.436569 9.547714 8.533202 7.248825 43 H 7.799608 9.052616 9.415954 8.609920 7.284274 31 32 33 34 35 31 C 0.000000 32 H 15.207853 0.000000 33 H 12.928814 4.153570 0.000000 34 H 11.964322 4.994227 3.572079 0.000000 35 H 13.280470 5.614157 7.027090 4.251232 0.000000 36 H 8.608950 6.639790 5.408614 4.507400 5.821527 37 H 6.581285 10.686170 7.341755 6.964653 10.052451 38 H 4.567735 12.459292 9.360141 8.835107 11.415538 39 H 2.664615 14.568428 11.695912 11.010585 13.124789 40 H 2.667203 13.149474 11.415261 10.275596 11.068291 41 H 4.584696 10.739295 8.978301 7.870153 8.950791 42 H 10.869886 4.577122 3.827890 4.524859 6.133986 43 H 10.791523 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589915 2.204807 0.000000 39 H 8.304153 4.648185 2.447511 0.000000 40 H 6.526455 6.310846 4.945001 4.290606 0.000000 41 H 4.100053 4.783139 4.286676 4.943769 2.473746 42 H 2.673122 7.055218 8.455055 10.365377 8.872123 43 H 3.378779 6.106329 7.748894 9.869341 9.142161 41 42 43 41 H 0.000000 42 H 6.512717 0.000000 43 H 6.771150 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356217 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709038423 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356916506 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 837. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3106 2953. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 837. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 889 529. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 A.U. after 5 cycles NFock= 5 Conv=0.22D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000531 -0.000000151 -0.000000349 2 9 -0.000001742 0.000001579 0.000000683 3 9 0.000000184 -0.000000079 0.000000020 4 8 -0.000001151 0.000000009 -0.000000425 5 1 -0.000001223 0.000000382 -0.000000157 6 7 -0.000002114 -0.000000209 -0.000000985 7 7 -0.000001093 -0.000000314 -0.000000727 8 7 -0.000001173 -0.000000428 -0.000000815 9 7 0.000000597 -0.000000163 0.000000130 10 7 0.000003287 -0.000000408 0.000000942 11 6 -0.000001667 -0.000000206 -0.000000824 12 6 -0.000001791 -0.000000355 -0.000001008 13 6 -0.000000650 -0.000000512 -0.000000708 14 6 -0.000000632 -0.000000088 -0.000000267 15 6 -0.000000670 0.000000524 0.000000080 16 6 -0.000001197 0.000000774 0.000000238 17 6 -0.000001255 0.000001157 0.000000524 18 6 -0.000000729 0.000001270 0.000000760 19 6 -0.000000182 0.000000703 0.000000663 20 6 -0.000000171 0.000000492 0.000000286 21 6 -0.000000038 -0.000000089 -0.000000120 22 6 0.000000048 -0.000000139 -0.000000114 23 6 0.000000007 -0.000000178 -0.000000150 24 6 0.000000591 -0.000000224 0.000000086 25 6 0.000001173 -0.000000262 0.000000219 26 6 0.000001193 -0.000000325 0.000000154 27 6 0.000001738 -0.000000387 0.000000347 28 6 0.000002269 -0.000000326 0.000000597 29 6 0.000002260 -0.000000262 0.000000637 30 6 0.000001711 -0.000000242 0.000000475 31 6 0.000002839 -0.000000389 0.000000760 32 1 -0.000001768 -0.000000117 -0.000000785 33 1 -0.000001962 -0.000000378 -0.000001091 34 1 -0.000001583 0.000000806 0.000000089 35 1 -0.000000783 0.000001548 0.000001019 36 1 0.000000373 -0.000000123 0.000000033 37 1 -0.000000111 -0.000000226 -0.000000243 38 1 0.000000778 -0.000000356 -0.000000006 39 1 0.000001746 -0.000000434 0.000000311 40 1 0.000002675 -0.000000240 0.000000834 41 1 0.000001695 -0.000000166 0.000000516 42 1 -0.000000242 -0.000000647 -0.000000654 43 1 -0.000000705 -0.000000821 -0.000000977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003287 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000017 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= -2.27D-11 DEPred=-1.43D-11 R= 1.58D+00 Trust test= 1.58D+00 RLast= 5.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-4.13788600D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.75988 0.24012 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000432 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 -0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 -0.00000 0.00000 3.18219 R3 2.54335 0.00000 -0.00000 0.00000 0.00000 2.54335 R4 2.59036 -0.00000 -0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 -0.00000 0.00000 0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 -0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 -0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 0.00000 -0.00000 0.00000 0.00000 2.71852 R13 2.52837 0.00000 0.00000 -0.00000 0.00000 2.52837 R14 2.52701 0.00000 -0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 -0.00000 0.00000 0.00000 2.18993 R16 2.03558 -0.00000 -0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91886 0.00000 0.00000 0.00000 0.00000 2.91886 R19 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 -0.00000 0.00000 2.05638 R21 2.94773 0.00000 0.00000 -0.00000 0.00000 2.94773 R22 2.77807 0.00000 -0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 -0.00000 -0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 0.00000 -0.00000 0.00000 0.00000 2.63334 R28 2.60505 0.00000 -0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 -0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 -0.00000 0.00000 -0.00000 2.57558 R31 2.60825 0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 -0.00000 0.00000 -0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 -0.00000 -0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 -0.00000 0.00000 -0.00000 2.64028 R37 2.64168 -0.00000 -0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 0.00000 0.00000 -0.00000 0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 0.00000 2.04161 R40 2.64083 0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 -0.00000 -0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 -0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 -0.00000 0.00000 1.78862 A4 1.78464 -0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 -0.00000 0.00000 0.00000 1.91559 A6 2.10523 0.00000 -0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 -0.00000 0.00000 -0.00000 0.00000 2.25482 A8 1.95790 0.00000 -0.00000 0.00000 -0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 -0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 0.00000 -0.00000 0.00000 0.00000 2.21913 A14 2.13923 -0.00000 -0.00000 0.00000 0.00000 2.13923 A15 1.93234 -0.00000 0.00000 -0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 0.00000 -0.00000 0.00000 -0.00000 1.92723 A19 1.88699 -0.00000 -0.00000 0.00000 0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 -0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 0.00000 0.00000 -0.00000 0.00000 1.94784 A23 1.95870 -0.00000 -0.00000 0.00000 0.00000 1.95870 A24 1.91803 -0.00000 -0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 -0.00000 0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 -0.00000 0.00000 1.84796 A27 2.09283 0.00000 -0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 -0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 0.00000 -0.00000 0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 -0.00000 -0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 -0.00000 0.00000 0.00000 2.07092 A37 2.06405 0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 0.00000 0.00000 -0.00000 0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 0.00000 2.04624 A41 2.09875 0.00000 0.00000 -0.00000 0.00000 2.09875 A42 2.13700 -0.00000 -0.00000 0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 -0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 0.00000 -0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 -0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 0.00000 -0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 0.00000 2.10117 A51 2.23188 -0.00000 -0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 -0.00000 0.00000 -0.00000 0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 0.00000 2.09712 A54 2.18971 0.00000 -0.00000 0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 -0.00000 0.00000 -0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 -0.00000 0.00000 2.08190 A58 2.10446 0.00000 -0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 0.00000 -0.00000 0.00000 -0.00000 2.10635 A60 2.07236 -0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 -0.00000 -0.00000 0.00000 0.00000 2.08910 A62 2.10069 0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 0.00000 -0.00000 0.00000 0.00000 2.09339 A64 2.09728 -0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 0.00000 -0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 -0.00000 0.00000 -0.00000 2.09406 A67 2.08878 -0.00000 -0.00000 0.00000 0.00000 2.08878 A68 2.09288 0.00000 -0.00000 0.00000 0.00000 2.09288 A69 2.10152 0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 -0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 -0.00000 -0.00000 0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 -0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 -0.00000 -0.00000 -0.00000 3.13432 D5 -2.85222 0.00000 -0.00000 -0.00000 -0.00000 -2.85223 D6 -0.77522 -0.00000 -0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 -0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 -0.00000 -0.00000 0.00000 0.00000 0.00368 D9 3.13784 -0.00000 -0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 -0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 -0.00000 0.00000 -3.03496 D14 0.00601 0.00000 0.00000 -0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 0.00000 -0.00000 0.00000 -0.00000 -3.12719 D18 3.02518 0.00000 -0.00000 0.00000 0.00000 3.02518 D19 -0.11895 0.00000 -0.00000 0.00000 -0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24490 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 -0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 -0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 -0.00000 0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 -0.00000 -0.00000 0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 -0.00000 0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 -0.00000 0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 -0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 -0.00000 0.00000 -0.00000 1.19342 D35 -0.85934 0.00000 -0.00000 0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 -0.00000 0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 -0.00000 0.00000 -0.00000 -2.98675 D38 1.24367 0.00000 -0.00000 0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 -0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 0.00000 -0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 -0.00000 0.00000 -0.00000 1.95731 D42 -1.09326 0.00000 -0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 0.00000 -0.00000 0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 -0.00000 0.00000 0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09301 D46 -3.03093 0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90183 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 -0.00000 0.00000 -0.02917 D54 3.04409 -0.00000 -0.00000 0.00000 -0.00000 3.04409 D55 0.04821 -0.00000 -0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 -0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 0.00000 -0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 -0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 -0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 -0.00000 0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 -0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 -0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 -0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 -0.00000 0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 -0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 -0.00000 0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 -0.00000 0.00000 0.00453 D76 3.13528 -0.00000 -0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 0.00000 0.00000 0.00000 0.00000 -3.12907 D78 0.00169 0.00000 0.00000 -0.00000 0.00000 0.00169 D79 -3.07768 0.00000 0.00001 -0.00000 0.00001 -3.07768 D80 0.06459 0.00000 0.00001 -0.00000 0.00001 0.06459 D81 0.07532 0.00000 0.00001 0.00000 0.00001 0.07533 D82 -3.06559 0.00000 0.00001 0.00000 0.00001 -3.06558 D83 -3.13838 -0.00000 -0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 -0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 -0.00000 0.00000 0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 -0.00000 0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 -0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 -0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D93 3.13533 -0.00000 -0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 -0.00000 0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 -0.00000 0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 -0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 -0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 -0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 -0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 -0.00000 0.00000 3.14067 D105 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.148516D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233973 5.336064 7.763114 2 9 0 -0.209401 7.358277 1.454103 3 9 0 3.029552 10.099841 4.840814 4 8 0 2.783130 5.893664 5.091163 5 1 0 1.838043 5.707572 5.036011 6 7 0 4.851966 6.240111 1.504168 7 7 0 4.808764 8.241235 2.550051 8 7 0 4.710839 7.232904 3.444443 9 7 0 1.916309 7.709221 8.767770 10 7 0 -0.156713 9.187808 15.911225 11 6 0 4.895025 7.593329 1.406765 12 6 0 4.725919 6.052022 2.801495 13 6 0 4.463370 7.507980 4.834622 14 6 0 2.973943 7.286569 5.178664 15 6 0 2.074389 8.054480 4.161652 16 6 0 1.282075 7.344785 3.260263 17 6 0 0.549354 8.050808 2.323639 18 6 0 0.525402 9.443967 2.303931 19 6 0 1.347041 10.131589 3.171367 20 6 0 2.119882 9.440131 4.055791 21 6 0 2.621984 7.813804 6.505053 22 6 0 2.249856 7.098283 7.625130 23 6 0 1.780207 5.496557 9.376803 24 6 0 1.658577 6.838349 9.749277 25 6 0 1.271826 7.320941 11.080665 26 6 0 1.069405 6.441029 12.146914 27 6 0 0.701822 6.917130 13.391360 28 6 0 0.532260 8.290731 13.584711 29 6 0 0.734593 9.179570 12.524844 30 6 0 1.101616 8.693340 11.284917 31 6 0 0.152071 8.786246 14.868940 32 1 0 4.999122 8.114557 0.469853 33 1 0 4.645938 5.110879 3.316838 34 1 0 1.267082 6.266247 3.226287 35 1 0 -0.180091 9.936454 1.642541 36 1 0 2.637968 8.887359 6.627331 37 1 0 1.614059 4.623522 9.985537 38 1 0 1.201911 5.376800 12.016272 39 1 0 0.547029 6.233941 14.213258 40 1 0 0.602767 10.240436 12.678923 41 1 0 1.259872 9.370016 10.458563 42 1 0 4.745251 8.537395 5.020326 43 1 0 5.057012 6.840059 5.455606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061377 0.000000 3 F 5.645029 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780624 4.443751 4.555198 0.964812 0.000000 6 N 6.844384 5.183650 5.417740 4.155315 4.673462 7 N 6.499661 5.211784 3.444939 4.008931 4.628675 8 N 5.327643 5.309043 3.604983 2.867283 3.621144 9 N 2.596559 7.624404 4.730260 4.191070 4.235416 10 N 9.324325 14.572521 11.555869 11.686223 11.591436 11 C 7.251180 5.110054 4.642767 4.574248 5.106138 12 C 5.598219 5.280071 4.839557 3.007006 3.667634 13 C 4.273581 5.769324 2.962028 2.344149 3.189728 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515062 3.609878 2.357350 2.456711 2.515620 16 C 5.021627 2.342413 3.625211 2.776889 2.478477 17 C 6.308380 1.345883 4.084861 4.159593 3.808994 18 C 7.042497 2.369018 3.624460 5.046845 4.811231 19 C 6.698347 3.614245 2.370423 4.869083 4.825962 20 C 5.531784 4.065520 1.370758 3.753574 3.869401 21 C 2.805791 5.808300 2.856881 2.389977 2.684933 22 C 1.767684 6.648092 4.167697 2.855954 2.967693 23 C 1.683940 8.378170 6.582271 4.419305 4.346303 24 C 2.555932 8.518778 6.050613 4.884166 4.850334 25 C 3.983919 9.739925 7.053200 6.339976 6.281831 26 C 4.668497 10.808002 8.402867 7.281489 7.189833 27 C 6.043543 11.980111 9.415934 8.618155 8.518561 28 C 6.746620 12.188978 9.271736 9.107837 9.025412 29 C 6.300377 11.259199 8.072054 8.381724 8.327965 30 C 4.995661 10.007300 6.871800 7.002018 6.964622 31 C 8.168894 13.495467 10.515167 10.530642 10.440653 32 H 8.279960 5.354383 5.189013 5.585651 6.052752 33 H 5.063364 5.665236 5.461222 2.689058 3.346023 34 H 4.731059 2.552091 4.517681 2.432074 1.978185 35 H 8.028244 2.585220 4.534033 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142717 7.646036 5.189883 5.071799 38 H 4.376775 10.838703 8.782630 7.122116 7.016988 39 H 6.727282 12.830915 10.437951 9.398327 9.282545 40 H 7.132943 11.617360 8.206401 9.012353 8.971448 41 H 4.948443 9.342707 5.934940 6.573760 6.569007 42 H 4.906926 6.217462 2.327463 3.293060 4.057093 43 H 3.944128 6.634431 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285410 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799754 14.336606 13 C 3.584748 2.424092 1.438577 4.690168 12.118504 14 C 4.257225 3.344781 2.455037 3.765489 11.340353 15 C 4.250775 3.179456 2.853111 4.621744 12.013107 16 C 4.128958 3.707500 3.435529 5.555871 12.865213 17 C 4.739475 4.269671 4.386698 6.596368 13.653344 18 C 5.442744 4.455819 4.869030 6.835582 13.626788 19 C 5.496148 3.992868 4.448829 6.124677 12.862970 20 C 4.920893 3.306764 3.458128 5.023967 12.074680 21 C 5.697208 4.539466 3.750746 2.372510 9.903793 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483334 7.956756 6.840789 2.298984 7.750850 24 C 8.862136 7.982520 7.015904 1.337236 6.839944 25 C 10.280802 9.280531 8.375347 2.432201 5.372172 26 C 11.296733 10.455779 9.466789 3.707313 4.818527 27 C 12.609020 11.668513 10.729076 4.845613 3.498969 28 C 12.992476 11.834469 11.018373 5.045460 2.586909 29 C 12.126355 10.815537 10.102164 4.204044 3.501724 30 C 10.758554 9.499748 8.753992 2.822807 4.819816 31 C 14.394059 13.180927 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314733 33 H 2.145550 3.227011 2.126848 6.626833 14.082095 34 H 3.977156 4.111129 3.583501 5.762960 13.094669 35 H 6.245293 5.346589 5.871731 7.753989 14.288330 36 H 6.177095 4.664123 4.143041 2.547604 9.700063 37 H 9.221227 8.864561 7.693168 3.331043 7.686489 38 H 11.161207 10.527284 9.446372 4.062427 5.616076 39 H 13.418401 12.578633 11.588901 5.805576 3.479034 40 H 12.606881 11.148151 10.545005 4.840409 3.483190 41 H 10.143009 8.741473 8.103968 2.459254 5.636616 42 H 4.201460 2.488775 2.046042 4.767822 11.960936 43 H 4.001980 3.235300 2.078205 4.646492 11.916998 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068247 3.706989 3.553290 2.558529 1.394249 17 C 4.464840 4.654802 4.681795 3.822807 2.388312 18 C 4.829428 5.421919 5.065573 4.349001 2.789473 19 C 4.705824 5.310036 4.400141 3.843200 2.413313 20 C 4.257867 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522047 3.585307 2.558310 3.597330 23 C 8.810224 7.226371 5.645936 4.717364 5.816126 24 C 8.980095 7.635350 5.698167 4.777196 5.733536 25 C 10.333737 9.060109 7.016694 6.142638 7.003923 26 C 11.459230 10.042822 8.131851 7.273150 8.208387 27 C 12.714980 11.361646 9.365688 8.529208 9.400267 28 C 12.954631 11.784581 9.624468 8.810891 9.551336 29 C 11.976520 10.966119 8.708473 7.909773 8.544230 30 C 10.638508 9.595862 7.369720 6.539949 7.217709 31 C 14.323017 13.191637 10.995854 10.203600 10.903064 32 H 1.077182 3.124939 4.439164 5.192284 4.710314 33 H 3.142129 1.075976 2.843078 3.315959 3.998920 34 H 4.270103 3.491404 3.787466 2.786791 2.173575 35 H 5.594875 6.364033 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906644 2.184959 2.662871 37 H 9.652970 7.958313 6.555197 5.661019 6.775029 38 H 11.450490 9.888714 8.170382 7.317117 8.344234 39 H 13.592618 12.154199 10.243033 9.413917 10.328697 40 H 12.348773 11.493771 9.159893 8.402482 8.915603 41 H 9.914938 9.036219 6.734856 5.929260 6.484224 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672921 4.970162 4.255710 2.982605 22 C 4.477659 5.648435 6.065570 5.463701 4.270987 23 C 6.409068 7.601731 8.196469 7.757486 6.631767 24 C 6.519627 7.605296 7.969097 7.362838 6.276771 25 C 7.820446 8.817039 9.060654 8.394188 7.386408 26 C 8.935019 9.967876 10.305236 9.708643 8.692778 27 C 10.156708 11.126676 11.373087 10.733001 9.773908 28 C 10.394771 11.263640 11.339577 10.606147 9.728411 29 C 9.460372 10.265135 10.226472 9.421729 8.585557 30 C 8.139179 9.001240 9.030701 8.243693 7.338585 31 C 11.752281 12.573117 12.587749 11.835164 11.010179 32 H 4.711197 4.820894 5.014513 4.970341 4.786034 33 H 4.038454 5.139224 6.064688 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866559 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262562 8.460766 9.133944 8.766015 7.656205 38 H 8.974803 10.075876 10.551260 10.042979 8.984575 39 H 11.033693 12.027637 12.334375 11.736909 10.766971 40 H 9.877116 10.584386 10.405806 9.537264 8.792072 41 H 7.477806 8.271767 8.187975 7.327402 6.460652 42 H 4.063708 5.011430 5.099784 4.184248 2.939017 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010458 4.719319 3.011774 2.500729 1.397178 27 C 7.205016 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203006 4.253064 2.785264 29 C 6.454877 5.534887 4.956618 3.746843 2.414286 30 C 5.092366 4.154119 3.784284 2.471717 1.397916 31 C 8.775005 7.728047 6.605789 5.681092 4.213312 32 H 6.493450 7.732352 9.825941 9.944630 11.274392 33 H 4.644019 5.315295 6.714487 7.299641 8.749058 34 H 3.870530 4.583443 6.219692 6.559723 7.924876 35 H 6.000107 7.053455 9.130951 8.871196 9.900866 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478534 1.077196 2.227838 2.931296 38 H 6.191052 4.831544 2.704730 2.735678 2.158688 39 H 8.137434 6.859311 5.045370 4.639825 3.394118 40 H 6.934151 6.174695 5.898708 4.612131 3.394926 41 H 4.461769 3.764198 4.055199 2.659209 2.141463 42 H 2.690030 3.883689 6.084166 5.897228 7.090286 43 H 2.824692 3.557195 5.283771 5.475854 6.797071 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422923 1.397959 0.000000 30 C 2.411842 2.784216 2.403189 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447206 3.708839 32 H 12.433709 13.669893 13.855808 12.831340 11.510480 33 H 9.619310 10.968800 11.509258 10.800011 9.427965 34 H 8.924528 10.201562 10.579955 9.758799 8.417818 35 H 11.140964 12.162600 12.076062 10.946874 9.806299 36 H 6.237846 7.306337 7.293498 6.203942 4.908271 37 H 2.876026 4.206238 5.250978 5.289529 4.302837 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288236 9.436566 9.547713 8.533203 7.248827 43 H 7.799605 9.052614 9.415954 8.609922 7.284276 31 32 33 34 35 31 C 0.000000 32 H 15.207853 0.000000 33 H 12.928813 4.153570 0.000000 34 H 11.964322 4.994227 3.572079 0.000000 35 H 13.280472 5.614156 7.027090 4.251232 0.000000 36 H 8.608951 6.639790 5.408614 4.507400 5.821527 37 H 6.581284 10.686170 7.341755 6.964654 10.052453 38 H 4.567735 12.459291 9.360138 8.835111 11.415545 39 H 2.664615 14.568426 11.695909 11.010588 13.124795 40 H 2.667203 13.149475 11.415263 10.275593 11.068288 41 H 4.584696 10.739297 8.978303 7.870149 8.950787 42 H 10.869886 4.577122 3.827890 4.524859 6.133986 43 H 10.791522 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589915 2.204808 0.000000 39 H 8.304153 4.648185 2.447511 0.000000 40 H 6.526456 6.310845 4.945001 4.290606 0.000000 41 H 4.100055 4.783138 4.286676 4.943769 2.473746 42 H 2.673122 7.055217 8.455050 10.365374 8.872127 43 H 3.378780 6.106328 7.748888 9.869337 9.142165 41 42 43 41 H 0.000000 42 H 6.512722 0.000000 43 H 6.771155 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356218 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709065156 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356943234 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= -0.000006 0.000004 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2136. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2051 648. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2136. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3194 998. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 A.U. after 2 cycles NFock= 2 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 -0.000000570 -0.000000105 -0.000000197 2 9 -0.000001778 0.000001534 0.000000627 3 9 0.000000113 -0.000000110 -0.000000024 4 8 -0.000001203 -0.000000011 -0.000000426 5 1 -0.000001167 0.000000392 -0.000000162 6 7 -0.000002114 -0.000000206 -0.000000973 7 7 -0.000001089 -0.000000294 -0.000000736 8 7 -0.000001180 -0.000000447 -0.000000796 9 7 0.000000601 -0.000000345 0.000000128 10 7 0.000003279 -0.000000398 0.000000966 11 6 -0.000001670 -0.000000223 -0.000000833 12 6 -0.000001783 -0.000000369 -0.000001022 13 6 -0.000000631 -0.000000494 -0.000000665 14 6 -0.000000713 -0.000000079 -0.000000121 15 6 -0.000000586 0.000000469 0.000000152 16 6 -0.000001146 0.000000771 0.000000280 17 6 -0.000001336 0.000000955 0.000000482 18 6 -0.000000922 0.000000964 0.000000550 19 6 -0.000000077 0.000001613 0.000000766 20 6 0.000000058 0.000000164 0.000000496 21 6 -0.000000098 -0.000000121 0.000000022 22 6 0.000000097 -0.000000036 -0.000000222 23 6 0.000000033 -0.000000125 -0.000000261 24 6 0.000000596 -0.000000151 0.000000009 25 6 0.000001185 -0.000000286 0.000000199 26 6 0.000001187 -0.000000302 0.000000112 27 6 0.000001714 -0.000000342 0.000000345 28 6 0.000002257 -0.000000307 0.000000636 29 6 0.000002273 -0.000000294 0.000000674 30 6 0.000001726 -0.000000268 0.000000495 31 6 0.000002877 -0.000000440 0.000000634 32 1 -0.000001769 -0.000000112 -0.000000790 33 1 -0.000001960 -0.000000366 -0.000001094 34 1 -0.000001589 0.000000806 0.000000078 35 1 -0.000000832 0.000001611 0.000000962 36 1 0.000000377 -0.000000223 0.000000012 37 1 -0.000000093 -0.000000163 -0.000000285 38 1 0.000000752 -0.000000334 -0.000000003 39 1 0.000001728 -0.000000430 0.000000292 40 1 0.000002699 -0.000000255 0.000000832 41 1 0.000001712 -0.000000173 0.000000539 42 1 -0.000000242 -0.000000667 -0.000000668 43 1 -0.000000717 -0.000000804 -0.000001006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003279 RMS 0.000000953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000618 RMS 0.000000071 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= 1.05D-11 DEPred=-1.15D-12 R=-9.11D+00 Trust test=-9.11D+00 RLast= 1.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-3.44275403D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003793 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18218 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 -0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 -0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91886 0.00000 0.00000 0.00000 0.00000 2.91887 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 -0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60506 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 -0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 -0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 -0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 -0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 -0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 -0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 -0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 -0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07093 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13701 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 -0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 -0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 -0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 -0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 -0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 -0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 -0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 -0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08334 D3 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 -0.00000 0.00000 0.00001 0.00001 3.13432 D5 -2.85223 0.00000 0.00000 0.00000 0.00000 -2.85222 D6 -0.77522 -0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09301 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90183 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 0.00000 0.00000 0.00000 0.00000 3.13529 D77 -3.12907 -0.00000 0.00000 -0.00001 -0.00001 -3.12908 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00168 D79 -3.07768 -0.00000 0.00000 -0.00006 -0.00006 -3.07774 D80 0.06459 -0.00000 0.00000 -0.00006 -0.00006 0.06453 D81 0.07533 -0.00000 0.00000 -0.00006 -0.00006 0.07526 D82 -3.06558 -0.00000 0.00000 -0.00006 -0.00006 -3.06565 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00253 D86 -3.13356 -0.00000 0.00000 -0.00001 -0.00001 -3.13357 D87 3.13859 0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 0.00000 0.00000 0.00001 0.00001 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.088460D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233993 5.336065 7.763117 2 9 0 -0.209406 7.358246 1.454111 3 9 0 3.029533 10.099842 4.840810 4 8 0 2.783147 5.893665 5.091167 5 1 0 1.838061 5.707564 5.036015 6 7 0 4.851973 6.240124 1.504167 7 7 0 4.808754 8.241249 2.550047 8 7 0 4.710841 7.232919 3.444441 9 7 0 1.916312 7.709221 8.767770 10 7 0 -0.156720 9.187811 15.911221 11 6 0 4.895019 7.593342 1.406762 12 6 0 4.725931 6.052036 2.801495 13 6 0 4.463372 7.507995 4.834620 14 6 0 2.973948 7.286571 5.178664 15 6 0 2.074385 8.054473 4.161653 16 6 0 1.282075 7.344769 3.260267 17 6 0 0.549346 8.050785 2.323645 18 6 0 0.525382 9.443944 2.303934 19 6 0 1.347017 10.131576 3.171367 20 6 0 2.119867 9.440124 4.055789 21 6 0 2.621986 7.813806 6.505054 22 6 0 2.249864 7.098284 7.625131 23 6 0 1.780223 5.496557 9.376805 24 6 0 1.658583 6.838349 9.749278 25 6 0 1.271829 7.320941 11.080665 26 6 0 1.069340 6.441024 12.146896 27 6 0 0.701755 6.917126 13.391341 28 6 0 0.532258 8.290733 13.584709 29 6 0 0.734659 9.179577 12.524859 30 6 0 1.101683 8.693346 11.284932 31 6 0 0.152067 8.786248 14.868937 32 1 0 4.999109 8.114570 0.469848 33 1 0 4.645960 5.110893 3.316839 34 1 0 1.267090 6.266232 3.226294 35 1 0 -0.180117 9.936424 1.642545 36 1 0 2.637962 8.887361 6.627329 37 1 0 1.614085 4.623521 9.985540 38 1 0 1.201791 5.376790 12.016242 39 1 0 0.546909 6.233932 14.213226 40 1 0 0.602883 10.240447 12.678950 41 1 0 1.259990 9.370026 10.458592 42 1 0 4.745245 8.537412 5.020322 43 1 0 5.057021 6.840080 5.455603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061372 0.000000 3 F 5.645028 5.429254 0.000000 4 O 2.784207 4.932397 4.220819 0.000000 5 H 2.780622 4.443750 4.555197 0.964812 0.000000 6 N 6.844385 5.183653 5.417739 4.155315 4.673461 7 N 6.499661 5.211785 3.444937 4.008931 4.628673 8 N 5.327645 5.309044 3.604982 2.867283 3.621143 9 N 2.596558 7.624400 4.730259 4.191069 4.235416 10 N 9.324325 14.572512 11.555865 11.686223 11.591436 11 C 7.251180 5.110056 4.642765 4.574248 5.106136 12 C 5.598220 5.280074 4.839556 3.007007 3.667633 13 C 4.273583 5.769325 2.962027 2.344149 3.189728 14 C 3.321356 4.900120 2.834031 1.408633 1.950346 15 C 4.515059 3.609878 2.357350 2.456711 2.515619 16 C 5.021623 2.342413 3.625211 2.776889 2.478476 17 C 6.308375 1.345884 4.084861 4.159592 3.808992 18 C 7.042493 2.369018 3.624460 5.046845 4.811229 19 C 6.698344 3.614246 2.370423 4.869085 4.825962 20 C 5.531781 4.065521 1.370758 3.753574 3.869401 21 C 2.805791 5.808299 2.856880 2.389977 2.684933 22 C 1.767684 6.648088 4.167695 2.855954 2.967693 23 C 1.683940 8.378162 6.582269 4.419304 4.346301 24 C 2.555932 8.518771 6.050612 4.884166 4.850333 25 C 3.983919 9.739917 7.053198 6.339975 6.281830 26 C 4.668497 10.807967 8.402869 7.281487 7.189821 27 C 6.043543 11.980078 9.415935 8.618153 8.518551 28 C 6.746621 12.188971 9.271733 9.107837 9.025411 29 C 6.300378 11.259217 8.072048 8.381725 8.327974 30 C 4.995662 10.007322 6.871794 7.002019 6.964633 31 C 8.168895 13.495458 10.515164 10.530641 10.440652 32 H 8.279960 5.354384 5.189011 5.585650 6.052749 33 H 5.063366 5.665239 5.461221 2.689060 3.346024 34 H 4.731055 2.552091 4.517681 2.432074 1.978183 35 H 8.028239 2.585220 4.534033 6.084227 5.785493 36 H 3.750321 6.099827 2.194331 3.367951 3.644617 37 H 2.414781 9.142709 7.646034 5.189881 5.071796 38 H 4.376776 10.838646 8.782636 7.122114 7.016966 39 H 6.727282 12.830866 10.437954 9.398325 9.282529 40 H 7.132944 11.617397 8.206391 9.012354 8.971463 41 H 4.948445 9.342754 5.934930 6.573762 6.569028 42 H 4.906927 6.217464 2.327462 3.293060 4.057093 43 H 3.944131 6.634432 3.887767 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258370 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878180 6.031094 0.000000 10 N 15.535092 14.285408 13.525360 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941698 15.441559 12 C 1.316937 2.205162 1.344653 6.799755 14.336607 13 C 3.584748 2.424092 1.438577 4.690168 12.118504 14 C 4.257224 3.344780 2.455037 3.765489 11.340351 15 C 4.250775 3.179455 2.853111 4.621742 12.013103 16 C 4.128959 3.707500 3.435530 5.555868 12.865208 17 C 4.739476 4.269671 4.386699 6.596364 13.653336 18 C 5.442745 4.455819 4.869030 6.835578 13.626780 19 C 5.496150 3.992868 4.448830 6.124674 12.862963 20 C 4.920892 3.306762 3.458128 5.023965 12.074675 21 C 5.697208 4.539465 3.750746 2.372509 9.903791 22 C 6.706236 5.797479 4.853113 1.337956 8.877897 23 C 8.483335 7.956756 6.840791 2.298983 7.750851 24 C 8.862137 7.982520 7.015906 1.337235 6.839944 25 C 10.280803 9.280531 8.375349 2.432201 5.372172 26 C 11.296741 10.455790 9.466803 3.707314 4.818527 27 C 12.609027 11.668522 10.729088 4.845614 3.498969 28 C 12.992476 11.834468 11.018374 5.045459 2.586909 29 C 12.126348 10.815526 10.102153 4.204042 3.501724 30 C 10.758547 9.499736 8.753980 2.822805 4.819816 31 C 14.394059 13.180926 12.398159 6.441799 1.158861 32 H 2.145929 2.092728 3.115864 8.861346 16.314730 33 H 2.145550 3.227011 2.126848 6.626834 14.082097 34 H 3.977158 4.111130 3.583503 5.762957 13.094665 35 H 6.245295 5.346588 5.871732 7.753985 14.288320 36 H 6.177094 4.664121 4.143040 2.547604 9.700061 37 H 9.221226 8.864560 7.693168 3.331043 7.686493 38 H 11.161222 10.527305 9.446397 4.062430 5.616075 39 H 13.418413 12.578649 11.588919 5.805578 3.479034 40 H 12.606869 11.148131 10.544985 4.840406 3.483190 41 H 10.142995 8.741450 8.103944 2.459250 5.636616 42 H 4.201460 2.488775 2.046042 4.767823 11.960935 43 H 4.001979 3.235301 2.078205 4.646494 11.917000 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969640 3.590331 2.541412 1.559871 0.000000 16 C 4.068247 3.706990 3.553291 2.558528 1.394249 17 C 4.464841 4.654804 4.681796 3.822807 2.388312 18 C 4.829428 5.421920 5.065573 4.349001 2.789473 19 C 4.705824 5.310038 4.400142 3.843201 2.413314 20 C 4.257866 4.454657 3.135557 2.574508 1.390433 21 C 5.586400 4.609421 2.504910 1.470089 2.418535 22 C 6.775695 5.522047 3.585308 2.558310 3.597328 23 C 8.810224 7.226373 5.645938 4.717363 5.816122 24 C 8.980095 7.635352 5.698169 4.777195 5.733533 25 C 10.333736 9.060110 7.016695 6.142638 7.003919 26 C 11.459238 10.042833 8.131867 7.273152 8.208376 27 C 12.714986 11.361656 9.365702 8.529209 9.400256 28 C 12.954630 11.784582 9.624469 8.810890 9.551333 29 C 11.976512 10.966111 8.708460 7.909770 8.544235 30 C 10.638499 9.595853 7.369704 6.539946 7.217715 31 C 14.323015 13.191638 10.995854 10.203598 10.903060 32 H 1.077182 3.124939 4.439164 5.192284 4.710312 33 H 3.142129 1.075976 2.843078 3.315960 3.998921 34 H 4.270104 3.491406 3.787467 2.786792 2.173576 35 H 5.594875 6.364035 6.135845 5.428994 3.869163 36 H 5.832933 5.199585 2.906644 2.184959 2.662871 37 H 9.652969 7.958313 6.555197 5.661017 6.775025 38 H 11.450506 9.888735 8.170412 7.317121 8.344218 39 H 13.592630 12.154214 10.243055 9.413919 10.328682 40 H 12.348759 11.493757 9.159869 8.402477 8.915613 41 H 9.914922 9.036202 6.734826 5.929256 6.484239 42 H 3.737849 3.331765 1.083345 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427693 1.393505 0.000000 19 C 2.788980 2.384241 1.378536 0.000000 20 C 2.392752 2.719766 2.368838 1.362940 0.000000 21 C 3.541750 4.672919 4.970161 4.255710 2.982605 22 C 4.477656 5.648431 6.065567 5.463699 4.270985 23 C 6.409062 7.601724 8.196462 7.757482 6.631764 24 C 6.519622 7.605290 7.969091 7.362834 6.276769 25 C 7.820440 8.817032 9.060647 8.394183 7.386405 26 C 8.934998 9.967848 10.305208 9.708625 8.692768 27 C 10.156688 11.126649 11.373061 10.732983 9.773899 28 C 10.394766 11.263633 11.339569 10.606141 9.728408 29 C 9.460383 10.265149 10.226485 9.421736 8.585560 30 C 8.139192 9.001257 9.030717 8.243703 7.338589 31 C 11.752276 12.573110 12.587741 11.835157 11.010175 32 H 4.711196 4.820894 5.014513 4.970341 4.786032 33 H 4.038456 5.139226 6.064690 6.009279 5.066501 34 H 1.079177 2.124750 3.390979 3.866560 3.389526 35 H 3.386990 2.133459 1.085219 2.169682 3.370458 36 H 3.943999 4.856323 4.844019 3.893364 2.680818 37 H 7.262556 8.460759 9.133938 8.766011 7.656202 38 H 8.974769 10.075831 10.551217 10.042952 8.984562 39 H 11.033664 12.027598 12.334337 11.736884 10.766958 40 H 9.877137 10.584415 10.405834 9.537281 8.792080 41 H 7.477836 8.271806 8.188013 7.327427 6.460664 42 H 4.063709 5.011431 5.099784 4.184249 2.939017 43 H 4.395956 5.620863 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784860 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796046 3.598172 2.547543 1.468014 0.000000 26 C 6.010460 4.719321 3.011773 2.500730 1.397177 27 C 7.205018 5.973160 4.392904 3.766478 2.413976 28 C 7.397023 6.315748 5.203008 4.253065 2.785265 29 C 6.454874 5.534886 4.956620 3.746843 2.414286 30 C 5.092362 4.154117 3.784286 2.471717 1.397916 31 C 8.775003 7.728046 6.605790 5.681092 4.213312 32 H 6.493449 7.732351 9.825940 9.944630 11.274391 33 H 4.644020 5.315296 6.714490 7.299643 8.749060 34 H 3.870529 4.583440 6.219686 6.559719 7.924871 35 H 6.000106 7.053452 9.130944 8.871189 9.900858 36 H 1.080614 2.084953 4.448920 3.860596 4.914488 37 H 4.827791 3.478534 1.077196 2.227838 2.931298 38 H 6.191058 4.831547 2.704728 2.735679 2.158688 39 H 8.137436 6.859312 5.045370 4.639825 3.394118 40 H 6.934145 6.174693 5.898710 4.612131 3.394926 41 H 4.461762 3.764195 4.055202 2.659209 2.141463 42 H 2.690030 3.883690 6.084168 5.897230 7.090288 43 H 2.824692 3.557197 5.283775 5.475859 6.797075 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422923 1.397959 0.000000 30 C 2.411842 2.784216 2.403189 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447206 3.708839 32 H 12.433716 13.669898 13.855806 12.831331 11.510471 33 H 9.619322 10.968811 11.509260 10.800004 9.427957 34 H 8.924506 10.201542 10.579950 9.758811 8.417832 35 H 11.140931 12.162569 12.076053 10.946890 9.806319 36 H 6.237849 7.306339 7.293497 6.203936 4.908265 37 H 2.876026 4.206239 5.250981 5.289534 4.302842 38 H 1.080374 2.124516 3.376304 3.864982 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864116 40 H 3.864748 3.400256 2.150993 1.080072 2.141404 41 H 3.386114 3.863854 3.386307 2.140492 1.079720 42 H 8.288256 9.436584 9.547714 8.533186 7.248807 43 H 7.799631 9.052636 9.415956 8.609904 7.284255 31 32 33 34 35 31 C 0.000000 32 H 15.207850 0.000000 33 H 12.928815 4.153570 0.000000 34 H 11.964318 4.994228 3.572082 0.000000 35 H 13.280463 5.614156 7.027092 4.251233 0.000000 36 H 8.608949 6.639788 5.408614 4.507400 5.821527 37 H 6.581288 10.686169 7.341755 6.964648 10.052446 38 H 4.567734 12.459304 9.360160 8.835075 11.415494 39 H 2.664615 14.568436 11.695926 11.010558 13.124749 40 H 2.667203 13.149461 11.415249 10.275616 11.068323 41 H 4.584695 10.739282 8.978287 7.870180 8.950832 42 H 10.869886 4.577122 3.827890 4.524860 6.133987 43 H 10.791524 5.146400 2.780893 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523245 0.000000 38 H 6.589923 2.204801 0.000000 39 H 8.304157 4.648184 2.447510 0.000000 40 H 6.526447 6.310851 4.945001 4.290606 0.000000 41 H 4.100043 4.783144 4.286676 4.943769 2.473745 42 H 2.673121 7.055218 8.455087 10.365401 8.872096 43 H 3.378779 6.106330 7.748935 9.869371 9.142133 41 42 43 41 H 0.000000 42 H 6.512682 0.000000 43 H 6.771113 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356216 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7711156214 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7359034273 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2499. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2632 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2499. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2480 1691. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000524 -0.000000237 -0.000000457 2 9 -0.000001642 0.000001696 0.000000818 3 9 0.000000400 0.000000108 0.000000178 4 8 -0.000001057 0.000000069 -0.000000385 5 1 -0.000001336 0.000000338 -0.000000166 6 7 -0.000002131 -0.000000220 -0.000001010 7 7 -0.000001108 -0.000000412 -0.000000713 8 7 -0.000001155 -0.000000416 -0.000000757 9 7 0.000000609 0.000000027 0.000000022 10 7 0.000003315 -0.000000441 0.000000857 11 6 -0.000001642 -0.000000160 -0.000000835 12 6 -0.000001789 -0.000000285 -0.000001008 13 6 -0.000000692 -0.000000556 -0.000000803 14 6 -0.000000502 0.000000014 -0.000000361 15 6 -0.000000846 0.000000325 -0.000000073 16 6 -0.000001263 0.000000907 0.000000176 17 6 -0.000001110 0.000001502 0.000000606 18 6 -0.000000544 0.000001336 0.000001001 19 6 -0.000000526 0.000000012 0.000000267 20 6 -0.000000437 0.000000579 0.000000128 21 6 0.000000038 -0.000000180 -0.000000334 22 6 -0.000000000 -0.000000162 0.000000100 23 6 0.000000002 -0.000000306 -0.000000088 24 6 0.000000577 -0.000000281 0.000000074 25 6 0.000001168 -0.000000229 0.000000276 26 6 0.000001166 -0.000000380 0.000000274 27 6 0.000001761 -0.000000397 0.000000354 28 6 0.000002280 -0.000000373 0.000000570 29 6 0.000002242 -0.000000245 0.000000616 30 6 0.000001705 -0.000000146 0.000000451 31 6 0.000002777 -0.000000313 0.000000948 32 1 -0.000001763 -0.000000124 -0.000000791 33 1 -0.000001967 -0.000000409 -0.000001076 34 1 -0.000001574 0.000000846 0.000000097 35 1 -0.000000665 0.000001477 0.000001132 36 1 0.000000376 0.000000002 0.000000056 37 1 -0.000000136 -0.000000303 -0.000000182 38 1 0.000000802 -0.000000397 -0.000000022 39 1 0.000001751 -0.000000432 0.000000319 40 1 0.000002664 -0.000000216 0.000000839 41 1 0.000001689 -0.000000160 0.000000481 42 1 -0.000000226 -0.000000622 -0.000000628 43 1 -0.000000685 -0.000000839 -0.000000950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003315 RMS 0.000000953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000740 RMS 0.000000086 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= 1.36D-12 DEPred=-1.09D-11 R=-1.25D-01 Trust test=-1.25D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-5.53860177D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.38656 0.61344 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002314 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18218 0.00000 0.00000 -0.00000 0.00000 3.18219 R3 2.54335 -0.00000 -0.00000 0.00000 -0.00000 2.54335 R4 2.59036 0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 0.00000 0.00000 -0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 0.00000 -0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 -0.00000 0.00000 -0.00000 2.48865 R11 2.54103 -0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 -0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 0.00000 2.52701 R15 2.18993 -0.00000 -0.00000 0.00000 -0.00000 2.18993 R16 2.03558 -0.00000 -0.00000 0.00000 0.00000 2.03558 R17 2.03330 0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91887 -0.00000 -0.00000 0.00000 0.00000 2.91887 R19 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 0.00000 0.00000 -0.00000 0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 -0.00000 -0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 0.00000 -0.00000 0.00000 -0.00000 2.62754 R25 2.61344 -0.00000 -0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 -0.00000 -0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 -0.00000 -0.00000 -0.00000 -0.00000 2.63334 R28 2.60506 -0.00000 -0.00000 0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 -0.00000 0.00000 -0.00000 2.05077 R30 2.57558 -0.00000 -0.00000 0.00000 -0.00000 2.57558 R31 2.60825 0.00000 0.00000 -0.00000 0.00000 2.60825 R32 2.04207 0.00000 0.00000 -0.00000 0.00000 2.04207 R33 2.64152 0.00000 -0.00000 0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 -0.00000 0.00000 2.03561 R35 2.77414 0.00000 0.00000 -0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 -0.00000 0.00000 2.64028 R37 2.64168 0.00000 -0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 0.00000 0.00000 -0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R40 2.64083 0.00000 0.00000 -0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 -0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 -0.00000 0.00000 2.64176 R43 2.69862 0.00000 0.00000 -0.00000 0.00000 2.69862 R44 2.61066 0.00000 0.00000 -0.00000 0.00000 2.61066 R45 2.04104 0.00000 0.00000 -0.00000 0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 -0.00000 0.00000 -0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 -0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 -0.00000 0.00000 -0.00000 2.10523 A7 2.25482 0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 -0.00000 0.00000 -0.00000 1.95790 A9 2.01096 -0.00000 -0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 -0.00000 0.00000 -0.00000 2.15061 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 -0.00000 -0.00000 0.00000 -0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 0.00000 -0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 -0.00000 -0.00000 0.00000 -0.00000 1.88699 A20 1.92141 -0.00000 -0.00000 0.00000 -0.00000 1.92141 A21 1.83230 -0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 0.00000 -0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 -0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 0.00000 -0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 -0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 -0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 0.00000 -0.00000 0.00000 -0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 -0.00000 0.00000 2.07039 A31 2.13763 0.00000 -0.00000 0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 -0.00000 0.00000 2.07319 A33 2.06412 -0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 -0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07093 -0.00000 -0.00000 0.00000 -0.00000 2.07093 A37 2.06405 0.00000 0.00000 -0.00000 0.00000 2.06405 A38 2.14671 0.00000 0.00000 -0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 -0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 -0.00000 0.00000 2.04624 A41 2.09875 0.00000 0.00000 -0.00000 0.00000 2.09875 A42 2.13701 -0.00000 -0.00000 0.00000 -0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 -0.00000 -0.00000 0.00000 -0.00000 2.01217 A46 1.96742 -0.00000 0.00000 -0.00000 0.00000 1.96742 A47 2.19269 0.00000 -0.00000 0.00000 -0.00000 2.19269 A48 2.12181 0.00000 -0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 -0.00000 -0.00000 0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 0.00000 -0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 -0.00000 0.00000 1.99631 A53 2.09712 -0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 0.00000 -0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 0.00000 -0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 -0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 0.00000 2.08190 A58 2.10446 -0.00000 -0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 -0.00000 0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 -0.00000 0.00000 2.07236 A61 2.08910 0.00000 -0.00000 0.00000 -0.00000 2.08910 A62 2.10069 -0.00000 0.00000 -0.00000 0.00000 2.10069 A63 2.09339 -0.00000 -0.00000 0.00000 -0.00000 2.09339 A64 2.09728 -0.00000 0.00000 -0.00000 0.00000 2.09728 A65 2.09184 0.00000 -0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 -0.00000 0.00000 -0.00000 2.09406 A67 2.08878 0.00000 -0.00000 0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 -0.00000 0.00000 -0.00000 2.09288 A69 2.10152 -0.00000 0.00000 -0.00000 0.00000 2.10152 A70 2.10484 -0.00000 -0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 -0.00000 0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 -0.00000 0.00000 -0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 -0.00000 -0.00000 -0.00000 -0.00454 D2 3.08334 -0.00000 -0.00000 0.00000 -0.00000 3.08333 D3 0.00004 0.00000 -0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 -0.00000 0.00000 -0.00000 3.13432 D5 -2.85222 -0.00000 -0.00000 0.00000 -0.00000 -2.85222 D6 -0.77522 0.00000 -0.00000 0.00000 -0.00000 -0.77522 D7 1.29593 -0.00000 -0.00000 0.00000 -0.00000 1.29593 D8 0.00368 -0.00000 -0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 -0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 -0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 -0.00000 0.00000 -0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 0.00000 -0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 0.00000 -0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24491 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93061 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08241 0.00000 0.00000 -0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 -0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 -0.00000 0.00000 -3.13944 D30 1.21204 0.00000 -0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 -0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 -0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 -0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 0.00000 -0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 -0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 -0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 -0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 -0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 -0.00000 -0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 -0.00000 -0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 -0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 -0.00000 -0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 0.00000 -0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 -0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 -0.00000 0.00000 0.09301 D46 -3.03093 0.00000 0.00000 -0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 -0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 -0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 -0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 -0.00000 0.00000 -0.90183 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 -0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 -0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 0.00000 -0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 -0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 0.00000 0.00000 -0.00000 0.00000 -3.00363 D58 0.08544 -0.00000 -0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 -0.00000 -0.00000 0.00000 -0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 -0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 0.00000 0.00000 -0.00000 0.00000 0.09893 D66 -2.98560 0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 -0.00000 -0.00000 0.00000 -0.00000 -0.04288 D68 3.03877 -0.00000 -0.00000 0.00000 0.00000 3.03877 D69 3.03883 -0.00000 -0.00000 0.00000 -0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 -0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 -0.00000 0.00000 -3.06679 D74 0.01664 0.00000 -0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13529 -0.00000 -0.00000 0.00000 -0.00000 3.13528 D77 -3.12908 0.00000 0.00000 -0.00000 0.00000 -3.12907 D78 0.00168 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07774 0.00000 0.00004 0.00000 0.00004 -3.07770 D80 0.06453 0.00000 0.00004 0.00000 0.00004 0.06457 D81 0.07526 0.00000 0.00004 -0.00000 0.00004 0.07530 D82 -3.06565 0.00000 0.00004 -0.00000 0.00004 -3.06561 D83 -3.13838 -0.00000 -0.00000 0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00253 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13357 0.00000 0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 -0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 -0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 -0.00000 0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 -0.00000 0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 -0.00000 0.00000 -3.14076 D93 3.13533 -0.00000 -0.00000 -0.00000 -0.00000 3.13533 D94 -0.00455 -0.00000 -0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 -0.00000 0.00000 3.14121 D97 3.13888 -0.00000 -0.00000 0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 -0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 -0.00000 0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 -0.00000 0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 -0.00000 0.00000 3.14067 D105 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 -0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.570694D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233980 5.336065 7.763115 2 9 0 -0.209402 7.358265 1.454105 3 9 0 3.029544 10.099842 4.840813 4 8 0 2.783136 5.893665 5.091165 5 1 0 1.838050 5.707569 5.036012 6 7 0 4.851969 6.240116 1.504168 7 7 0 4.808760 8.241240 2.550050 8 7 0 4.710840 7.232910 3.444443 9 7 0 1.916310 7.709221 8.767770 10 7 0 -0.156715 9.187809 15.911224 11 6 0 4.895023 7.593334 1.406764 12 6 0 4.725924 6.052028 2.801496 13 6 0 4.463370 7.507986 4.834621 14 6 0 2.973944 7.286570 5.178664 15 6 0 2.074387 8.054477 4.161652 16 6 0 1.282075 7.344779 3.260264 17 6 0 0.549351 8.050799 2.323641 18 6 0 0.525394 9.443958 2.303932 19 6 0 1.347031 10.131584 3.171367 20 6 0 2.119876 9.440128 4.055790 21 6 0 2.621984 7.813805 6.505054 22 6 0 2.249859 7.098283 7.625130 23 6 0 1.780213 5.496557 9.376804 24 6 0 1.658578 6.838349 9.749277 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069379 6.441027 12.146907 27 6 0 0.701796 6.917128 13.391353 28 6 0 0.532260 8.290732 13.584711 29 6 0 0.734619 9.179573 12.524851 30 6 0 1.101642 8.693342 11.284923 31 6 0 0.152070 8.786247 14.868939 32 1 0 4.999117 8.114562 0.469851 33 1 0 4.645947 5.110885 3.316839 34 1 0 1.267086 6.266241 3.226289 35 1 0 -0.180100 9.936442 1.642542 36 1 0 2.637965 8.887360 6.627330 37 1 0 1.614068 4.623522 9.985538 38 1 0 1.201864 5.376796 12.016260 39 1 0 0.546983 6.233937 14.213246 40 1 0 0.602813 10.240441 12.678934 41 1 0 1.259918 9.370020 10.458575 42 1 0 4.745248 8.537402 5.020324 43 1 0 5.057015 6.840068 5.455605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061375 0.000000 3 F 5.645029 5.429254 0.000000 4 O 2.784207 4.932397 4.220820 0.000000 5 H 2.780623 4.443750 4.555197 0.964812 0.000000 6 N 6.844384 5.183651 5.417740 4.155315 4.673461 7 N 6.499661 5.211784 3.444939 4.008931 4.628674 8 N 5.327644 5.309043 3.604983 2.867283 3.621143 9 N 2.596559 7.624403 4.730259 4.191069 4.235417 10 N 9.324325 14.572519 11.555867 11.686223 11.591436 11 C 7.251180 5.110054 4.642767 4.574248 5.106137 12 C 5.598219 5.280072 4.839558 3.007006 3.667633 13 C 4.273582 5.769324 2.962028 2.344149 3.189728 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515061 3.609878 2.357350 2.456711 2.515619 16 C 5.021626 2.342413 3.625211 2.776889 2.478477 17 C 6.308378 1.345883 4.084861 4.159593 3.808993 18 C 7.042495 2.369018 3.624460 5.046845 4.811230 19 C 6.698346 3.614245 2.370423 4.869084 4.825962 20 C 5.531783 4.065520 1.370758 3.753574 3.869401 21 C 2.805791 5.808300 2.856881 2.389977 2.684933 22 C 1.767684 6.648091 4.167696 2.855954 2.967694 23 C 1.683940 8.378167 6.582270 4.419305 4.346302 24 C 2.555932 8.518776 6.050612 4.884166 4.850334 25 C 3.983919 9.739923 7.053199 6.339975 6.281832 26 C 4.668497 10.807989 8.402867 7.281488 7.189829 27 C 6.043543 11.980099 9.415934 8.618154 8.518558 28 C 6.746620 12.188977 9.271734 9.107837 9.025412 29 C 6.300378 11.259207 8.072051 8.381724 8.327969 30 C 4.995661 10.007310 6.871797 7.002018 6.964627 31 C 8.168894 13.495465 10.515165 10.530642 10.440653 32 H 8.279960 5.354383 5.189013 5.585651 6.052750 33 H 5.063365 5.665237 5.461222 2.689059 3.346023 34 H 4.731057 2.552091 4.517681 2.432074 1.978184 35 H 8.028242 2.585220 4.534033 6.084227 5.785494 36 H 3.750322 6.099827 2.194331 3.367951 3.644617 37 H 2.414782 9.142714 7.646035 5.189882 5.071798 38 H 4.376775 10.838681 8.782632 7.122115 7.016980 39 H 6.727282 12.830897 10.437952 9.398326 9.282539 40 H 7.132944 11.617376 8.206396 9.012354 8.971455 41 H 4.948444 9.342726 5.934936 6.573761 6.569016 42 H 4.906927 6.217462 2.327463 3.293061 4.057093 43 H 3.944130 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878180 6.031093 0.000000 10 N 15.535092 14.285409 13.525360 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799754 14.336606 13 C 3.584748 2.424092 1.438577 4.690168 12.118503 14 C 4.257225 3.344781 2.455037 3.765489 11.340352 15 C 4.250775 3.179455 2.853111 4.621744 12.013105 16 C 4.128958 3.707500 3.435529 5.555871 12.865212 17 C 4.739475 4.269671 4.386698 6.596367 13.653342 18 C 5.442745 4.455819 4.869030 6.835581 13.626786 19 C 5.496149 3.992869 4.448830 6.124676 12.862968 20 C 4.920893 3.306764 3.458129 5.023966 12.074678 21 C 5.697208 4.539465 3.750746 2.372510 9.903792 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483334 7.956756 6.840790 2.298984 7.750850 24 C 8.862136 7.982520 7.015905 1.337235 6.839944 25 C 10.280802 9.280530 8.375348 2.432201 5.372172 26 C 11.296736 10.455783 9.466794 3.707313 4.818527 27 C 12.609022 11.668517 10.729080 4.845613 3.498969 28 C 12.992475 11.834469 11.018373 5.045460 2.586909 29 C 12.126352 10.815533 10.102160 4.204043 3.501724 30 C 10.758552 9.499744 8.753988 2.822806 4.819816 31 C 14.394059 13.180927 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314732 33 H 2.145550 3.227011 2.126848 6.626833 14.082095 34 H 3.977156 4.111129 3.583502 5.762959 13.094669 35 H 6.245294 5.346588 5.871731 7.753988 14.288327 36 H 6.177095 4.664122 4.143040 2.547604 9.700062 37 H 9.221227 8.864561 7.693168 3.331043 7.686491 38 H 11.161212 10.527292 9.446381 4.062428 5.616075 39 H 13.418405 12.578639 11.588907 5.805577 3.479034 40 H 12.606876 11.148143 10.544997 4.840408 3.483190 41 H 10.143004 8.741464 8.103959 2.459253 5.636616 42 H 4.201460 2.488775 2.046042 4.767822 11.960935 43 H 4.001980 3.235300 2.078205 4.646493 11.916998 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068247 3.706989 3.553291 2.558529 1.394249 17 C 4.464840 4.654803 4.681796 3.822807 2.388312 18 C 4.829428 5.421919 5.065573 4.349001 2.789473 19 C 4.705824 5.310038 4.400142 3.843201 2.413314 20 C 4.257867 4.454657 3.135557 2.574509 1.390433 21 C 5.586400 4.609421 2.504910 1.470089 2.418536 22 C 6.775695 5.522047 3.585308 2.558310 3.597329 23 C 8.810224 7.226371 5.645937 4.717364 5.816124 24 C 8.980095 7.635351 5.698168 4.777195 5.733535 25 C 10.333736 9.060109 7.016694 6.142638 7.003922 26 C 11.459233 10.042826 8.131857 7.273151 8.208383 27 C 12.714982 11.361650 9.365693 8.529209 9.400263 28 C 12.954630 11.784581 9.624468 8.810890 9.551335 29 C 11.976517 10.966115 8.708468 7.909772 8.544232 30 C 10.638505 9.595859 7.369713 6.539948 7.217712 31 C 14.323016 13.191637 10.995853 10.203599 10.903063 32 H 1.077182 3.124939 4.439164 5.192284 4.710313 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270103 3.491404 3.787466 2.786791 2.173575 35 H 5.594875 6.364034 6.135844 5.428995 3.869163 36 H 5.832934 5.199585 2.906644 2.184959 2.662871 37 H 9.652969 7.958313 6.555197 5.661018 6.775028 38 H 11.450496 9.888722 8.170393 7.317118 8.344228 39 H 13.592623 12.154205 10.243041 9.413918 10.328691 40 H 12.348768 11.493765 9.159883 8.402480 8.915608 41 H 9.914932 9.036212 6.734844 5.929259 6.484231 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427693 1.393505 0.000000 19 C 2.788979 2.384240 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672920 4.970162 4.255710 2.982605 22 C 4.477658 5.648434 6.065569 5.463700 4.270986 23 C 6.409066 7.601729 8.196467 7.757485 6.631765 24 C 6.519626 7.605294 7.969095 7.362837 6.276770 25 C 7.820444 8.817037 9.060652 8.394187 7.386407 26 C 8.935011 9.967866 10.305226 9.708636 8.692774 27 C 10.156701 11.126666 11.373078 10.732994 9.773905 28 C 10.394770 11.263639 11.339575 10.606145 9.728410 29 C 9.460377 10.265142 10.226478 9.421732 8.585558 30 C 8.139185 9.001248 9.030708 8.243697 7.338586 31 C 11.752280 12.573115 12.587747 11.835162 11.010177 32 H 4.711196 4.820894 5.014513 4.970342 4.786034 33 H 4.038455 5.139225 6.064689 6.009278 5.066501 34 H 1.079177 2.124750 3.390978 3.866560 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262560 8.460763 9.133942 8.766013 7.656204 38 H 8.974790 10.075859 10.551243 10.042968 8.984570 39 H 11.033682 12.027622 12.334361 11.736900 10.766966 40 H 9.877125 10.584398 10.405818 9.537272 8.792076 41 H 7.477819 8.271783 8.187991 7.327412 6.460657 42 H 4.063709 5.011430 5.099784 4.184249 2.939017 43 H 4.395956 5.620863 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784860 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796046 3.598172 2.547543 1.468014 0.000000 26 C 6.010458 4.719320 3.011773 2.500729 1.397178 27 C 7.205017 5.973160 4.392904 3.766477 2.413976 28 C 7.397023 6.315748 5.203007 4.253064 2.785264 29 C 6.454876 5.534887 4.956618 3.746843 2.414286 30 C 5.092364 4.154118 3.784285 2.471717 1.397916 31 C 8.775004 7.728046 6.605789 5.681092 4.213312 32 H 6.493449 7.732352 9.825940 9.944630 11.274391 33 H 4.644019 5.315295 6.714488 7.299641 8.749058 34 H 3.870530 4.583442 6.219690 6.559722 7.924875 35 H 6.000107 7.053454 9.130948 8.871194 9.900864 36 H 1.080614 2.084953 4.448920 3.860596 4.914488 37 H 4.827792 3.478534 1.077196 2.227838 2.931297 38 H 6.191054 4.831545 2.704729 2.735678 2.158688 39 H 8.137435 6.859311 5.045370 4.639825 3.394118 40 H 6.934149 6.174694 5.898709 4.612131 3.394926 41 H 4.461766 3.764197 4.055201 2.659209 2.141463 42 H 2.690030 3.883690 6.084167 5.897229 7.090286 43 H 2.824692 3.557196 5.283773 5.475856 6.797072 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422923 1.397959 0.000000 30 C 2.411842 2.784216 2.403189 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447206 3.708839 32 H 12.433712 13.669895 13.855807 12.831337 11.510477 33 H 9.619314 10.968804 11.509259 10.800008 9.427961 34 H 8.924520 10.201555 10.579954 9.758805 8.417825 35 H 11.140952 12.162589 12.076060 10.946881 9.806308 36 H 6.237847 7.306338 7.293498 6.203939 4.908269 37 H 2.876026 4.206239 5.250979 5.289531 4.302839 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150993 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288243 9.436573 9.547713 8.533196 7.248819 43 H 7.799615 9.052622 9.415954 8.609914 7.284267 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928814 4.153570 0.000000 34 H 11.964321 4.994227 3.572079 0.000000 35 H 13.280470 5.614156 7.027091 4.251232 0.000000 36 H 8.608950 6.639789 5.408614 4.507400 5.821527 37 H 6.581285 10.686170 7.341755 6.964652 10.052450 38 H 4.567734 12.459296 9.360146 8.835098 11.415526 39 H 2.664615 14.568430 11.695915 11.010577 13.124778 40 H 2.667203 13.149470 11.415257 10.275603 11.068303 41 H 4.584696 10.739291 8.978297 7.870162 8.950806 42 H 10.869886 4.577122 3.827890 4.524859 6.133986 43 H 10.791522 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589918 2.204805 0.000000 39 H 8.304155 4.648185 2.447511 0.000000 40 H 6.526453 6.310847 4.945001 4.290606 0.000000 41 H 4.100050 4.783140 4.286676 4.943769 2.473745 42 H 2.673121 7.055218 8.455064 10.365384 8.872114 43 H 3.378779 6.106329 7.748906 9.869350 9.142152 41 42 43 41 H 0.000000 42 H 6.512706 0.000000 43 H 6.771138 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356217 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709717687 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357595760 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2299. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3435 1155. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2299. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2430 2221. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 A.U. after 6 cycles NFock= 6 Conv=0.91D-09 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000510 -0.000000190 -0.000000419 2 9 -0.000001694 0.000001630 0.000000745 3 9 0.000000311 0.000000012 0.000000117 4 8 -0.000001107 0.000000041 -0.000000416 5 1 -0.000001280 0.000000360 -0.000000159 6 7 -0.000002115 -0.000000213 -0.000001002 7 7 -0.000001095 -0.000000350 -0.000000710 8 7 -0.000001178 -0.000000411 -0.000000822 9 7 0.000000605 -0.000000055 0.000000075 10 7 0.000003303 -0.000000429 0.000000886 11 6 -0.000001665 -0.000000193 -0.000000815 12 6 -0.000001787 -0.000000328 -0.000000992 13 6 -0.000000679 -0.000000539 -0.000000753 14 6 -0.000000560 -0.000000029 -0.000000374 15 6 -0.000000741 0.000000402 0.000000027 16 6 -0.000001229 0.000000829 0.000000203 17 6 -0.000001176 0.000001341 0.000000575 18 6 -0.000000615 0.000001364 0.000000896 19 6 -0.000000358 0.000000254 0.000000472 20 6 -0.000000336 0.000000586 0.000000163 21 6 -0.000000002 -0.000000104 -0.000000226 22 6 0.000000003 -0.000000172 0.000000011 23 6 0.000000001 -0.000000241 -0.000000108 24 6 0.000000592 -0.000000258 0.000000094 25 6 0.000001163 -0.000000243 0.000000248 26 6 0.000001183 -0.000000348 0.000000195 27 6 0.000001741 -0.000000438 0.000000340 28 6 0.000002284 -0.000000362 0.000000549 29 6 0.000002270 -0.000000224 0.000000599 30 6 0.000001716 -0.000000209 0.000000452 31 6 0.000002787 -0.000000317 0.000000937 32 1 -0.000001767 -0.000000121 -0.000000785 33 1 -0.000001963 -0.000000393 -0.000001087 34 1 -0.000001577 0.000000824 0.000000099 35 1 -0.000000727 0.000001505 0.000001082 36 1 0.000000369 -0.000000053 0.000000050 37 1 -0.000000124 -0.000000268 -0.000000212 38 1 0.000000776 -0.000000375 -0.000000014 39 1 0.000001738 -0.000000435 0.000000322 40 1 0.000002675 -0.000000221 0.000000845 41 1 0.000001701 -0.000000162 0.000000508 42 1 -0.000000238 -0.000000635 -0.000000642 43 1 -0.000000693 -0.000000833 -0.000000957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003303 RMS 0.000000949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000418 RMS 0.000000048 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= 1.32D-11 DEPred=-1.57D-11 R=-8.40D-01 Trust test=-8.40D-01 RLast= 7.66D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-1.37777251D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001052 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91887 -0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 -0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 -0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 -0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 -0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 -0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 -0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 -0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 -0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 -0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 -0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 -0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 -0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D5 -2.85222 -0.00000 0.00000 -0.00000 -0.00000 -2.85222 D6 -0.77522 0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 -0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09301 D46 -3.03093 0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90183 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 0.00000 0.00000 0.00000 0.00000 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07770 0.00000 0.00000 0.00002 0.00002 -3.07768 D80 0.06457 0.00000 0.00000 0.00002 0.00002 0.06459 D81 0.07530 0.00000 0.00000 0.00002 0.00002 0.07532 D82 -3.06561 0.00000 0.00000 0.00002 0.00002 -3.06559 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D93 3.13533 -0.00000 0.00000 -0.00000 -0.00000 3.13533 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.565261D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233975 5.336064 7.763114 2 9 0 -0.209402 7.358274 1.454104 3 9 0 3.029550 10.099841 4.840813 4 8 0 2.783133 5.893664 5.091164 5 1 0 1.838046 5.707571 5.036012 6 7 0 4.851967 6.240113 1.504167 7 7 0 4.808763 8.241237 2.550050 8 7 0 4.710840 7.232906 3.444443 9 7 0 1.916310 7.709221 8.767770 10 7 0 -0.156714 9.187809 15.911225 11 6 0 4.895025 7.593331 1.406764 12 6 0 4.725921 6.052024 2.801495 13 6 0 4.463370 7.507982 4.834621 14 6 0 2.973944 7.286569 5.178664 15 6 0 2.074389 8.054479 4.161652 16 6 0 1.282075 7.344783 3.260264 17 6 0 0.549353 8.050805 2.323641 18 6 0 0.525399 9.443964 2.303932 19 6 0 1.347038 10.131587 3.171368 20 6 0 2.119881 9.440130 4.055791 21 6 0 2.621985 7.813804 6.505054 22 6 0 2.249857 7.098283 7.625130 23 6 0 1.780208 5.496557 9.376803 24 6 0 1.658577 6.838349 9.749277 25 6 0 1.271826 7.320941 11.080665 26 6 0 1.069397 6.441029 12.146912 27 6 0 0.701814 6.917130 13.391358 28 6 0 0.532259 8.290732 13.584711 29 6 0 0.734601 9.179571 12.524846 30 6 0 1.101624 8.693341 11.284918 31 6 0 0.152070 8.786247 14.868939 32 1 0 4.999120 8.114559 0.469852 33 1 0 4.645941 5.110881 3.316838 34 1 0 1.267083 6.266245 3.226288 35 1 0 -0.180094 9.936450 1.642543 36 1 0 2.637968 8.887359 6.627331 37 1 0 1.614060 4.623522 9.985537 38 1 0 1.201897 5.376799 12.016269 39 1 0 0.547015 6.233940 14.213255 40 1 0 0.602780 10.240438 12.678926 41 1 0 1.259885 9.370017 10.458566 42 1 0 4.745251 8.537397 5.020325 43 1 0 5.057014 6.840062 5.455605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061376 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443751 4.555198 0.964812 0.000000 6 N 6.844385 5.183651 5.417740 4.155315 4.673462 7 N 6.499662 5.211784 3.444939 4.008931 4.628675 8 N 5.327644 5.309043 3.604983 2.867283 3.621144 9 N 2.596559 7.624403 4.730261 4.191070 4.235416 10 N 9.324325 14.572519 11.555869 11.686223 11.591436 11 C 7.251181 5.110055 4.642767 4.574249 5.106138 12 C 5.598220 5.280072 4.839557 3.007006 3.667634 13 C 4.273582 5.769324 2.962028 2.344149 3.189729 14 C 3.321357 4.900120 2.834032 1.408634 1.950346 15 C 4.515061 3.609878 2.357350 2.456711 2.515620 16 C 5.021626 2.342412 3.625211 2.776889 2.478477 17 C 6.308379 1.345883 4.084861 4.159593 3.808994 18 C 7.042496 2.369018 3.624460 5.046845 4.811230 19 C 6.698346 3.614244 2.370423 4.869083 4.825962 20 C 5.531783 4.065520 1.370758 3.753574 3.869401 21 C 2.805792 5.808300 2.856882 2.389977 2.684933 22 C 1.767684 6.648091 4.167697 2.855954 2.967693 23 C 1.683940 8.378168 6.582271 4.419306 4.346302 24 C 2.555932 8.518777 6.050613 4.884166 4.850334 25 C 3.983919 9.739923 7.053200 6.339976 6.281831 26 C 4.668497 10.807997 8.402868 7.281489 7.189832 27 C 6.043543 11.980106 9.415934 8.618155 8.518560 28 C 6.746620 12.188977 9.271736 9.107838 9.025412 29 C 6.300378 11.259200 8.072054 8.381724 8.327966 30 C 4.995661 10.007302 6.871800 7.002018 6.964623 31 C 8.168895 13.495465 10.515167 10.530642 10.440653 32 H 8.279961 5.354383 5.189013 5.585651 6.052752 33 H 5.063365 5.665236 5.461222 2.689059 3.346023 34 H 4.731058 2.552091 4.517681 2.432074 1.978185 35 H 8.028243 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414782 9.142715 7.646037 5.189883 5.071798 38 H 4.376776 10.838696 8.782631 7.122116 7.016985 39 H 6.727282 12.830909 10.437952 9.398328 9.282544 40 H 7.132944 11.617363 8.206399 9.012353 8.971449 41 H 4.948443 9.342711 5.934939 6.573760 6.569009 42 H 4.906927 6.217462 2.327463 3.293061 4.057093 43 H 3.944130 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031094 0.000000 10 N 15.535092 14.285410 13.525361 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799755 14.336607 13 C 3.584748 2.424092 1.438577 4.690168 12.118504 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621744 12.013106 16 C 4.128958 3.707500 3.435530 5.555871 12.865212 17 C 4.739475 4.269672 4.386699 6.596367 13.653342 18 C 5.442745 4.455820 4.869030 6.835581 13.626786 19 C 5.496148 3.992868 4.448829 6.124676 12.862968 20 C 4.920893 3.306764 3.458129 5.023967 12.074679 21 C 5.697208 4.539466 3.750746 2.372510 9.903793 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483335 7.956756 6.840790 2.298984 7.750850 24 C 8.862136 7.982521 7.015905 1.337236 6.839945 25 C 10.280803 9.280531 8.375348 2.432201 5.372172 26 C 11.296734 10.455781 9.466792 3.707313 4.818527 27 C 12.609021 11.668515 10.729078 4.845613 3.498969 28 C 12.992476 11.834469 11.018374 5.045460 2.586909 29 C 12.126354 10.815536 10.102163 4.204044 3.501724 30 C 10.758554 9.499747 8.753991 2.822807 4.819816 31 C 14.394060 13.180928 12.398160 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314732 33 H 2.145550 3.227011 2.126848 6.626834 14.082096 34 H 3.977156 4.111129 3.583502 5.762959 13.094669 35 H 6.245294 5.346589 5.871731 7.753988 14.288327 36 H 6.177095 4.664122 4.143041 2.547604 9.700063 37 H 9.221228 8.864562 7.693169 3.331043 7.686490 38 H 11.161209 10.527287 9.446376 4.062427 5.616076 39 H 13.418403 12.578636 11.588903 5.805577 3.479034 40 H 12.606879 11.148149 10.545003 4.840409 3.483190 41 H 10.143007 8.741470 8.103965 2.459254 5.636616 42 H 4.201460 2.488775 2.046042 4.767822 11.960936 43 H 4.001980 3.235300 2.078205 4.646493 11.916999 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706989 3.553291 2.558529 1.394249 17 C 4.464841 4.654803 4.681796 3.822807 2.388312 18 C 4.829428 5.421919 5.065573 4.349001 2.789473 19 C 4.705824 5.310036 4.400141 3.843201 2.413313 20 C 4.257867 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522047 3.585308 2.558310 3.597330 23 C 8.810225 7.226372 5.645938 4.717364 5.816125 24 C 8.980095 7.635351 5.698168 4.777196 5.733535 25 C 10.333737 9.060110 7.016695 6.142638 7.003922 26 C 11.459232 10.042824 8.131853 7.273151 8.208386 27 C 12.714981 11.361648 9.365690 8.529209 9.400266 28 C 12.954631 11.784581 9.624469 8.810891 9.551336 29 C 11.976520 10.966118 8.708472 7.909773 8.544230 30 C 10.638507 9.595862 7.369718 6.539949 7.217710 31 C 14.323017 13.191638 10.995854 10.203600 10.903063 32 H 1.077182 3.124939 4.439164 5.192284 4.710314 33 H 3.142129 1.075976 2.843078 3.315959 3.998920 34 H 4.270103 3.491404 3.787466 2.786791 2.173575 35 H 5.594876 6.364033 6.135844 5.428995 3.869163 36 H 5.832934 5.199586 2.906644 2.184959 2.662871 37 H 9.652971 7.958314 6.555198 5.661019 6.775029 38 H 11.450493 9.888718 8.170386 7.317118 8.344232 39 H 13.592620 12.154202 10.243036 9.413918 10.328695 40 H 12.348772 11.493770 9.159890 8.402481 8.915604 41 H 9.914936 9.036217 6.734853 5.929260 6.484225 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672920 4.970162 4.255710 2.982605 22 C 4.477658 5.648434 6.065569 5.463700 4.270987 23 C 6.409067 7.601730 8.196468 7.757485 6.631766 24 C 6.519626 7.605295 7.969096 7.362837 6.276771 25 C 7.820445 8.817037 9.060652 8.394187 7.386408 26 C 8.935017 9.967873 10.305232 9.708640 8.692777 27 C 10.156705 11.126672 11.373083 10.732998 9.773907 28 C 10.394770 11.263639 11.339575 10.606146 9.728411 29 C 9.460373 10.265136 10.226473 9.421729 8.585557 30 C 8.139180 9.001242 9.030702 8.243694 7.338584 31 C 11.752280 12.573115 12.587747 11.835163 11.010178 32 H 4.711197 4.820895 5.014514 4.970341 4.786034 33 H 4.038454 5.139224 6.064689 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262561 8.460764 9.133943 8.766014 7.656204 38 H 8.974799 10.075870 10.551254 10.042975 8.984574 39 H 11.033689 12.027632 12.334370 11.736906 10.766970 40 H 9.877118 10.584388 10.405808 9.537265 8.792073 41 H 7.477809 8.271771 8.187978 7.327404 6.460653 42 H 4.063709 5.011430 5.099784 4.184248 2.939017 43 H 4.395956 5.620863 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010458 4.719320 3.011774 2.500729 1.397178 27 C 7.205017 5.973160 4.392904 3.766477 2.413976 28 C 7.397024 6.315748 5.203006 4.253064 2.785264 29 C 6.454877 5.534887 4.956618 3.746843 2.414286 30 C 5.092366 4.154118 3.784284 2.471717 1.397916 31 C 8.775005 7.728047 6.605789 5.681092 4.213312 32 H 6.493450 7.732352 9.825941 9.944631 11.274392 33 H 4.644019 5.315296 6.714489 7.299642 8.749059 34 H 3.870530 4.583442 6.219691 6.559722 7.924875 35 H 6.000107 7.053454 9.130949 8.871194 9.900864 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478534 1.077196 2.227838 2.931296 38 H 6.191053 4.831545 2.704730 2.735678 2.158688 39 H 8.137434 6.859311 5.045370 4.639825 3.394118 40 H 6.934150 6.174695 5.898708 4.612131 3.394926 41 H 4.461768 3.764197 4.055200 2.659209 2.141463 42 H 2.690030 3.883690 6.084167 5.897229 7.090287 43 H 2.824692 3.557196 5.283773 5.475856 6.797072 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433711 13.669894 13.855808 12.831339 11.510479 33 H 9.619312 10.968803 11.509259 10.800011 9.427964 34 H 8.924526 10.201560 10.579954 9.758800 8.417820 35 H 11.140959 12.162595 12.076059 10.946874 9.806300 36 H 6.237846 7.306337 7.293498 6.203941 4.908271 37 H 2.876027 4.206239 5.250978 5.289529 4.302837 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288239 9.436569 9.547714 8.533202 7.248825 43 H 7.799609 9.052617 9.415955 8.609920 7.284274 31 32 33 34 35 31 C 0.000000 32 H 15.207853 0.000000 33 H 12.928815 4.153570 0.000000 34 H 11.964322 4.994228 3.572079 0.000000 35 H 13.280469 5.614157 7.027090 4.251232 0.000000 36 H 8.608951 6.639789 5.408614 4.507400 5.821527 37 H 6.581285 10.686171 7.341756 6.964653 10.052450 38 H 4.567735 12.459293 9.360142 8.835107 11.415538 39 H 2.664615 14.568428 11.695912 11.010585 13.124788 40 H 2.667203 13.149474 11.415262 10.275595 11.068290 41 H 4.584696 10.739295 8.978302 7.870152 8.950790 42 H 10.869887 4.577122 3.827890 4.524859 6.133986 43 H 10.791523 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589916 2.204807 0.000000 39 H 8.304153 4.648185 2.447511 0.000000 40 H 6.526455 6.310846 4.945001 4.290606 0.000000 41 H 4.100053 4.783139 4.286676 4.943769 2.473746 42 H 2.673121 7.055218 8.455055 10.365378 8.872123 43 H 3.378779 6.106330 7.748895 9.869341 9.142162 41 42 43 41 H 0.000000 42 H 6.512718 0.000000 43 H 6.771150 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356217 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708763065 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356641152 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= -0.000015 0.000009 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3054. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2143 439. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3054. Iteration 1 A^-1*A deviation from orthogonality is 3.26D-15 for 1928 1813. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 A.U. after 4 cycles NFock= 4 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 -0.000000522 -0.000000114 -0.000000348 2 9 -0.000001767 0.000001551 0.000000648 3 9 0.000000288 -0.000000009 0.000000112 4 8 -0.000001177 0.000000051 -0.000000423 5 1 -0.000001199 0.000000370 -0.000000157 6 7 -0.000002111 -0.000000200 -0.000000997 7 7 -0.000001087 -0.000000323 -0.000000717 8 7 -0.000001182 -0.000000412 -0.000000853 9 7 0.000000621 -0.000000191 0.000000053 10 7 0.000003288 -0.000000411 0.000000936 11 6 -0.000001673 -0.000000220 -0.000000810 12 6 -0.000001781 -0.000000357 -0.000000983 13 6 -0.000000674 -0.000000525 -0.000000666 14 6 -0.000000673 -0.000000030 -0.000000326 15 6 -0.000000672 0.000000414 0.000000079 16 6 -0.000001126 0.000000828 0.000000301 17 6 -0.000001221 0.000001132 0.000000578 18 6 -0.000000759 0.000001250 0.000000719 19 6 -0.000000174 0.000000848 0.000000665 20 6 -0.000000266 0.000000312 0.000000225 21 6 -0.000000050 -0.000000102 -0.000000060 22 6 0.000000048 -0.000000096 -0.000000126 23 6 0.000000006 -0.000000218 -0.000000159 24 6 0.000000598 -0.000000181 0.000000054 25 6 0.000001163 -0.000000249 0.000000250 26 6 0.000001186 -0.000000328 0.000000167 27 6 0.000001714 -0.000000323 0.000000367 28 6 0.000002268 -0.000000331 0.000000598 29 6 0.000002259 -0.000000292 0.000000694 30 6 0.000001715 -0.000000231 0.000000478 31 6 0.000002862 -0.000000413 0.000000690 32 1 -0.000001769 -0.000000117 -0.000000785 33 1 -0.000001961 -0.000000374 -0.000001097 34 1 -0.000001588 0.000000831 0.000000089 35 1 -0.000000800 0.000001553 0.000001009 36 1 0.000000370 -0.000000163 0.000000038 37 1 -0.000000110 -0.000000234 -0.000000233 38 1 0.000000764 -0.000000364 -0.000000015 39 1 0.000001736 -0.000000431 0.000000298 40 1 0.000002689 -0.000000251 0.000000833 41 1 0.000001708 -0.000000171 0.000000523 42 1 -0.000000241 -0.000000665 -0.000000661 43 1 -0.000000702 -0.000000816 -0.000000988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003288 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000018 Search for a local minimum. Step number 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= -6.37D-12 DEPred=-1.57D-12 R= 4.07D+00 Trust test= 4.07D+00 RLast= 3.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-2.57172732D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001341 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91886 -0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 -0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 -0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 -0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 -0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 -0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 -0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 -0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 -0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 -0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 -0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 -0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 -0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 -0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 -0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 -0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 -0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 -0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85222 -0.00000 0.00000 -0.00000 -0.00000 -2.85222 D6 -0.77522 -0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09301 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90183 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 -0.00000 -0.00000 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07768 -0.00000 0.00000 -0.00002 -0.00002 -3.07771 D80 0.06459 -0.00000 0.00000 -0.00002 -0.00002 0.06457 D81 0.07532 -0.00000 0.00000 -0.00002 -0.00002 0.07530 D82 -3.06559 -0.00000 0.00000 -0.00002 -0.00002 -3.06561 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00000 -0.00000 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13533 0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.260957D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233982 5.336064 7.763116 2 9 0 -0.209403 7.358263 1.454107 3 9 0 3.029544 10.099842 4.840812 4 8 0 2.783138 5.893665 5.091165 5 1 0 1.838052 5.707568 5.036013 6 7 0 4.851969 6.240118 1.504167 7 7 0 4.808759 8.241242 2.550049 8 7 0 4.710840 7.232911 3.444442 9 7 0 1.916311 7.709221 8.767770 10 7 0 -0.156716 9.187810 15.911223 11 6 0 4.895023 7.593335 1.406763 12 6 0 4.725925 6.052029 2.801495 13 6 0 4.463371 7.507987 4.834620 14 6 0 2.973945 7.286570 5.178664 15 6 0 2.074387 8.054477 4.161652 16 6 0 1.282075 7.344778 3.260265 17 6 0 0.549350 8.050797 2.323642 18 6 0 0.525393 9.443956 2.303933 19 6 0 1.347030 10.131582 3.171367 20 6 0 2.119875 9.440128 4.055790 21 6 0 2.621985 7.813805 6.505054 22 6 0 2.249860 7.098283 7.625131 23 6 0 1.780215 5.496557 9.376804 24 6 0 1.658579 6.838349 9.749278 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069374 6.441027 12.146906 27 6 0 0.701791 6.917128 13.391351 28 6 0 0.532259 8.290732 13.584710 29 6 0 0.734624 9.179573 12.524851 30 6 0 1.101647 8.693343 11.284924 31 6 0 0.152069 8.786248 14.868938 32 1 0 4.999116 8.114563 0.469850 33 1 0 4.645949 5.110886 3.316838 34 1 0 1.267086 6.266240 3.226291 35 1 0 -0.180103 9.936440 1.642544 36 1 0 2.637966 8.887360 6.627330 37 1 0 1.614070 4.623521 9.985539 38 1 0 1.201855 5.376795 12.016258 39 1 0 0.546973 6.233937 14.213244 40 1 0 0.602821 10.240442 12.678936 41 1 0 1.259927 9.370021 10.458576 42 1 0 4.745248 8.537403 5.020324 43 1 0 5.057016 6.840069 5.455604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061374 0.000000 3 F 5.645029 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443751 4.555198 0.964812 0.000000 6 N 6.844385 5.183652 5.417740 4.155315 4.673462 7 N 6.499661 5.211784 3.444938 4.008931 4.628674 8 N 5.327644 5.309043 3.604982 2.867283 3.621144 9 N 2.596559 7.624402 4.730260 4.191070 4.235416 10 N 9.324325 14.572516 11.555868 11.686223 11.591435 11 C 7.251181 5.110055 4.642766 4.574248 5.106138 12 C 5.598220 5.280073 4.839557 3.007007 3.667634 13 C 4.273582 5.769325 2.962028 2.344149 3.189728 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515061 3.609878 2.357350 2.456711 2.515620 16 C 5.021625 2.342413 3.625211 2.776889 2.478477 17 C 6.308378 1.345883 4.084861 4.159592 3.808993 18 C 7.042495 2.369018 3.624460 5.046845 4.811230 19 C 6.698345 3.614245 2.370423 4.869083 4.825962 20 C 5.531783 4.065520 1.370758 3.753574 3.869401 21 C 2.805791 5.808299 2.856881 2.389977 2.684933 22 C 1.767684 6.648090 4.167697 2.855954 2.967693 23 C 1.683940 8.378166 6.582271 4.419305 4.346302 24 C 2.555932 8.518775 6.050613 4.884166 4.850334 25 C 3.983919 9.739921 7.053200 6.339976 6.281831 26 C 4.668498 10.807985 8.402869 7.281489 7.189827 27 C 6.043543 11.980095 9.415935 8.618155 8.518556 28 C 6.746620 12.188974 9.271735 9.107838 9.025411 29 C 6.300378 11.259207 8.072052 8.381724 8.327969 30 C 4.995661 10.007310 6.871798 7.002018 6.964627 31 C 8.168895 13.495462 10.515166 10.530642 10.440652 32 H 8.279960 5.354384 5.189012 5.585651 6.052751 33 H 5.063366 5.665237 5.461221 2.689059 3.346024 34 H 4.731057 2.552091 4.517681 2.432074 1.978184 35 H 8.028242 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414782 9.142713 7.646036 5.189883 5.071797 38 H 4.376776 10.838676 8.782633 7.122116 7.016978 39 H 6.727282 12.830892 10.437953 9.398327 9.282538 40 H 7.132944 11.617377 8.206396 9.012354 8.971455 41 H 4.948444 9.342728 5.934936 6.573761 6.569016 42 H 4.906927 6.217463 2.327462 3.293060 4.057093 43 H 3.944130 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031094 0.000000 10 N 15.535092 14.285410 13.525360 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799755 14.336607 13 C 3.584748 2.424092 1.438577 4.690168 12.118504 14 C 4.257225 3.344781 2.455037 3.765489 11.340352 15 C 4.250775 3.179456 2.853111 4.621743 12.013105 16 C 4.128959 3.707500 3.435530 5.555870 12.865210 17 C 4.739476 4.269672 4.386699 6.596366 13.653340 18 C 5.442745 4.455819 4.869030 6.835580 13.626784 19 C 5.496149 3.992868 4.448829 6.124675 12.862966 20 C 4.920892 3.306763 3.458128 5.023966 12.074677 21 C 5.697209 4.539465 3.750746 2.372510 9.903792 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483335 7.956756 6.840791 2.298984 7.750851 24 C 8.862137 7.982521 7.015905 1.337236 6.839945 25 C 10.280803 9.280531 8.375348 2.432201 5.372172 26 C 11.296737 10.455785 9.466796 3.707313 4.818527 27 C 12.609024 11.668518 10.729082 4.845614 3.498969 28 C 12.992476 11.834469 11.018374 5.045460 2.586909 29 C 12.126352 10.815532 10.102159 4.204043 3.501724 30 C 10.758551 9.499743 8.753987 2.822806 4.819816 31 C 14.394059 13.180927 12.398160 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314732 33 H 2.145550 3.227011 2.126848 6.626834 14.082096 34 H 3.977158 4.111130 3.583502 5.762958 13.094667 35 H 6.245294 5.346589 5.871731 7.753987 14.288324 36 H 6.177095 4.664122 4.143041 2.547604 9.700062 37 H 9.221228 8.864561 7.693169 3.331043 7.686492 38 H 11.161215 10.527295 9.446384 4.062429 5.616075 39 H 13.418407 12.578641 11.588910 5.805577 3.479034 40 H 12.606875 11.148142 10.544996 4.840408 3.483190 41 H 10.143003 8.741462 8.103957 2.459252 5.636616 42 H 4.201460 2.488775 2.046042 4.767822 11.960936 43 H 4.001979 3.235301 2.078205 4.646494 11.916999 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706990 3.553291 2.558528 1.394249 17 C 4.464841 4.654803 4.681796 3.822807 2.388312 18 C 4.829428 5.421920 5.065573 4.349001 2.789473 19 C 4.705824 5.310037 4.400141 3.843200 2.413313 20 C 4.257867 4.454657 3.135557 2.574508 1.390433 21 C 5.586400 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522048 3.585308 2.558310 3.597329 23 C 8.810225 7.226372 5.645938 4.717364 5.816124 24 C 8.980095 7.635352 5.698169 4.777196 5.733534 25 C 10.333737 9.060110 7.016695 6.142638 7.003921 26 C 11.459235 10.042828 8.131859 7.273151 8.208382 27 C 12.714983 11.361651 9.365695 8.529209 9.400262 28 C 12.954631 11.784582 9.624469 8.810890 9.551335 29 C 11.976517 10.966115 8.708467 7.909772 8.544232 30 C 10.638504 9.595858 7.369713 6.539948 7.217712 31 C 14.323017 13.191638 10.995854 10.203599 10.903062 32 H 1.077182 3.124939 4.439164 5.192284 4.710313 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270104 3.491405 3.787466 2.786791 2.173575 35 H 5.594876 6.364034 6.135844 5.428994 3.869163 36 H 5.832934 5.199586 2.906644 2.184959 2.662871 37 H 9.652970 7.958314 6.555198 5.661019 6.775028 38 H 11.450499 9.888725 8.170397 7.317120 8.344227 39 H 13.592624 12.154207 10.243044 9.413919 10.328690 40 H 12.348767 11.493765 9.159882 8.402480 8.915608 41 H 9.914931 9.036211 6.734842 5.929258 6.484231 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672920 4.970162 4.255710 2.982605 22 C 4.477658 5.648433 6.065568 5.463700 4.270986 23 C 6.409065 7.601728 8.196466 7.757484 6.631766 24 C 6.519625 7.605293 7.969094 7.362836 6.276770 25 C 7.820443 8.817035 9.060651 8.394186 7.386407 26 C 8.935009 9.967863 10.305223 9.708635 8.692773 27 C 10.156698 11.126663 11.373075 10.732992 9.773904 28 C 10.394769 11.263637 11.339573 10.606144 9.728409 29 C 9.460377 10.265141 10.226478 9.421732 8.585558 30 C 8.139185 9.001248 9.030708 8.243697 7.338586 31 C 11.752278 12.573113 12.587745 11.835161 11.010177 32 H 4.711197 4.820895 5.014513 4.970341 4.786033 33 H 4.038455 5.139225 6.064689 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866559 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262559 8.460763 9.133941 8.766013 7.656204 38 H 8.974787 10.075855 10.551240 10.042966 8.984569 39 H 11.033679 12.027619 12.334357 11.736898 10.766965 40 H 9.877125 10.584399 10.405819 9.537272 8.792075 41 H 7.477819 8.271785 8.187992 7.327413 6.460658 42 H 4.063709 5.011430 5.099784 4.184248 2.939017 43 H 4.395956 5.620863 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719320 3.011774 2.500730 1.397178 27 C 7.205017 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253065 2.785265 29 C 6.454876 5.534887 4.956619 3.746843 2.414286 30 C 5.092364 4.154118 3.784285 2.471717 1.397916 31 C 8.775004 7.728046 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825941 9.944631 11.274392 33 H 4.644019 5.315296 6.714489 7.299642 8.749060 34 H 3.870529 4.583441 6.219689 6.559721 7.924873 35 H 6.000107 7.053453 9.130947 8.871192 9.900862 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827792 3.478534 1.077196 2.227838 2.931297 38 H 6.191055 4.831546 2.704729 2.735679 2.158688 39 H 8.137435 6.859311 5.045370 4.639825 3.394118 40 H 6.934148 6.174694 5.898709 4.612131 3.394926 41 H 4.461766 3.764196 4.055201 2.659209 2.141463 42 H 2.690030 3.883690 6.084168 5.897229 7.090287 43 H 2.824692 3.557196 5.283774 5.475857 6.797073 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422923 1.397959 0.000000 30 C 2.411842 2.784216 2.403189 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447207 3.708840 32 H 12.433713 13.669896 13.855807 12.831336 11.510476 33 H 9.619317 10.968806 11.509260 10.800008 9.427961 34 H 8.924518 10.201553 10.579953 9.758804 8.417824 35 H 11.140948 12.162585 12.076057 10.946880 9.806308 36 H 6.237848 7.306338 7.293497 6.203939 4.908268 37 H 2.876026 4.206239 5.250980 5.289532 4.302839 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288246 9.436575 9.547714 8.533195 7.248818 43 H 7.799618 9.052625 9.415956 8.609914 7.284266 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928815 4.153570 0.000000 34 H 11.964320 4.994228 3.572080 0.000000 35 H 13.280467 5.614157 7.027091 4.251232 0.000000 36 H 8.608950 6.639789 5.408614 4.507400 5.821527 37 H 6.581286 10.686170 7.341756 6.964651 10.052449 38 H 4.567735 12.459298 9.360149 8.835095 11.415521 39 H 2.664615 14.568431 11.695918 11.010574 13.124773 40 H 2.667203 13.149469 11.415257 10.275603 11.068303 41 H 4.584696 10.739290 8.978296 7.870163 8.950807 42 H 10.869886 4.577122 3.827890 4.524859 6.133986 43 H 10.791524 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589919 2.204805 0.000000 39 H 8.304155 4.648185 2.447511 0.000000 40 H 6.526452 6.310848 4.945001 4.290606 0.000000 41 H 4.100049 4.783141 4.286676 4.943769 2.473745 42 H 2.673121 7.055218 8.455068 10.365387 8.872113 43 H 3.378779 6.106330 7.748911 9.869354 9.142150 41 42 43 41 H 0.000000 42 H 6.512703 0.000000 43 H 6.771135 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356216 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709549043 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357427123 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2159. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 762 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2159. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3175 1133. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000547 -0.000000139 -0.000000314 2 9 -0.000001725 0.000001589 0.000000708 3 9 0.000000265 -0.000000013 0.000000087 4 8 -0.000001121 0.000000031 -0.000000419 5 1 -0.000001250 0.000000375 -0.000000159 6 7 -0.000002115 -0.000000212 -0.000001026 7 7 -0.000001099 -0.000000361 -0.000000689 8 7 -0.000001178 -0.000000422 -0.000000811 9 7 0.000000589 -0.000000138 0.000000143 10 7 0.000003296 -0.000000419 0.000000915 11 6 -0.000001660 -0.000000197 -0.000000856 12 6 -0.000001792 -0.000000309 -0.000000956 13 6 -0.000000635 -0.000000530 -0.000000737 14 6 -0.000000603 -0.000000107 -0.000000261 15 6 -0.000000628 0.000000420 0.000000143 16 6 -0.000001269 0.000000751 0.000000149 17 6 -0.000001229 0.000001284 0.000000530 18 6 -0.000000726 0.000001219 0.000000782 19 6 -0.000000274 0.000000676 0.000000561 20 6 -0.000000231 0.000000537 0.000000234 21 6 -0.000000033 -0.000000098 -0.000000121 22 6 0.000000050 -0.000000186 -0.000000087 23 6 0.000000012 -0.000000193 -0.000000177 24 6 0.000000594 -0.000000239 0.000000038 25 6 0.000001179 -0.000000260 0.000000225 26 6 0.000001184 -0.000000339 0.000000189 27 6 0.000001746 -0.000000405 0.000000345 28 6 0.000002277 -0.000000357 0.000000575 29 6 0.000002257 -0.000000244 0.000000623 30 6 0.000001713 -0.000000219 0.000000467 31 6 0.000002816 -0.000000357 0.000000833 32 1 -0.000001767 -0.000000116 -0.000000793 33 1 -0.000001965 -0.000000391 -0.000001089 34 1 -0.000001581 0.000000804 0.000000091 35 1 -0.000000750 0.000001530 0.000001048 36 1 0.000000373 -0.000000103 0.000000030 37 1 -0.000000109 -0.000000216 -0.000000245 38 1 0.000000780 -0.000000355 -0.000000011 39 1 0.000001745 -0.000000427 0.000000308 40 1 0.000002674 -0.000000236 0.000000838 41 1 0.000001694 -0.000000167 0.000000512 42 1 -0.000000239 -0.000000640 -0.000000646 43 1 -0.000000714 -0.000000819 -0.000000975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003296 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000021 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= 5.91D-12 DEPred=-1.26D-12 R=-4.69D+00 Trust test=-4.69D+00 RLast= 4.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-5.33384234D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002641 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 -0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 -0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 -0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 -0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 0.00000 0.00000 2.91887 R19 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 -0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 -0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 -0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 -0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 -0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 -0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 -0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 -0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 -0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 -0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 -0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 -0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 -0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 -0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 -0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 -0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 -0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 -0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 -0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13432 D5 -2.85222 0.00000 0.00000 0.00000 0.00000 -2.85222 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 -0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09301 D46 -3.03093 0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90183 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 0.00000 0.00000 0.00000 0.00000 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07771 0.00000 0.00000 0.00004 0.00004 -3.07766 D80 0.06457 0.00000 0.00000 0.00004 0.00004 0.06461 D81 0.07530 0.00000 0.00000 0.00004 0.00004 0.07534 D82 -3.06561 0.00000 0.00000 0.00004 0.00004 -3.06557 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 -0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 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=-4.549416D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233968 5.336064 7.763113 2 9 0 -0.209399 7.358284 1.454100 3 9 0 3.029556 10.099841 4.840815 4 8 0 2.783127 5.893664 5.091163 5 1 0 1.838039 5.707573 5.036010 6 7 0 4.851964 6.240108 1.504168 7 7 0 4.808766 8.241232 2.550052 8 7 0 4.710839 7.232901 3.444444 9 7 0 1.916308 7.709221 8.767770 10 7 0 -0.156711 9.187807 15.911227 11 6 0 4.895027 7.593326 1.406766 12 6 0 4.725917 6.052019 2.801495 13 6 0 4.463369 7.507977 4.834622 14 6 0 2.973942 7.286568 5.178664 15 6 0 2.074390 8.054482 4.161652 16 6 0 1.282075 7.344788 3.260261 17 6 0 0.549357 8.050813 2.323638 18 6 0 0.525407 9.443972 2.303930 19 6 0 1.347046 10.131592 3.171367 20 6 0 2.119886 9.440133 4.055791 21 6 0 2.621983 7.813804 6.505054 22 6 0 2.249854 7.098282 7.625130 23 6 0 1.780203 5.496557 9.376803 24 6 0 1.658575 6.838349 9.749277 25 6 0 1.271825 7.320941 11.080665 26 6 0 1.069419 6.441030 12.146918 27 6 0 0.701838 6.917131 13.391364 28 6 0 0.532260 8.290731 13.584712 29 6 0 0.734579 9.179569 12.524841 30 6 0 1.101601 8.693339 11.284913 31 6 0 0.152072 8.786246 14.868941 32 1 0 4.999125 8.114554 0.469854 33 1 0 4.645934 5.110876 3.316838 34 1 0 1.267080 6.266250 3.226285 35 1 0 -0.180084 9.936460 1.642540 36 1 0 2.637969 8.887359 6.627331 37 1 0 1.614052 4.623522 9.985536 38 1 0 1.201939 5.376802 12.016279 39 1 0 0.547057 6.233943 14.213266 40 1 0 0.602740 10.240434 12.678917 41 1 0 1.259845 9.370014 10.458557 42 1 0 4.745252 8.537391 5.020327 43 1 0 5.057010 6.840055 5.455606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061378 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780624 4.443751 4.555198 0.964812 0.000000 6 N 6.844384 5.183649 5.417741 4.155315 4.673461 7 N 6.499661 5.211783 3.444940 4.008931 4.628675 8 N 5.327644 5.309042 3.604984 2.867283 3.621144 9 N 2.596559 7.624406 4.730260 4.191070 4.235417 10 N 9.324325 14.572523 11.555869 11.686223 11.591436 11 C 7.251180 5.110053 4.642768 4.574248 5.106138 12 C 5.598219 5.280071 4.839558 3.007006 3.667633 13 C 4.273581 5.769324 2.962029 2.344149 3.189729 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515062 3.609878 2.357350 2.456711 2.515620 16 C 5.021628 2.342412 3.625211 2.776889 2.478478 17 C 6.308381 1.345883 4.084861 4.159593 3.808994 18 C 7.042498 2.369018 3.624460 5.046846 4.811231 19 C 6.698347 3.614244 2.370423 4.869083 4.825962 20 C 5.531784 4.065521 1.370758 3.753575 3.869401 21 C 2.805792 5.808300 2.856881 2.389977 2.684933 22 C 1.767684 6.648092 4.167697 2.855954 2.967694 23 C 1.683940 8.378171 6.582271 4.419306 4.346304 24 C 2.555932 8.518780 6.050613 4.884166 4.850335 25 C 3.983919 9.739927 7.053200 6.339976 6.281832 26 C 4.668497 10.808010 8.402867 7.281489 7.189836 27 C 6.043542 11.980118 9.415934 8.618155 8.518564 28 C 6.746620 12.188981 9.271736 9.107838 9.025412 29 C 6.300377 11.259195 8.072055 8.381724 8.327963 30 C 4.995661 10.007296 6.871802 7.002018 6.964620 31 C 8.168894 13.495469 10.515168 10.530642 10.440653 32 H 8.279960 5.354382 5.189014 5.585651 6.052752 33 H 5.063364 5.665235 5.461222 2.689058 3.346023 34 H 4.731060 2.552091 4.517681 2.432074 1.978185 35 H 8.028245 2.585220 4.534032 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142718 7.646037 5.189884 5.071799 38 H 4.376775 10.838716 8.782628 7.122116 7.016993 39 H 6.727282 12.830926 10.437950 9.398328 9.282549 40 H 7.132943 11.617352 8.206403 9.012353 8.971445 41 H 4.948443 9.342696 5.934943 6.573760 6.569003 42 H 4.906926 6.217462 2.327463 3.293061 4.057093 43 H 3.944128 6.634431 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799754 14.336606 13 C 3.584748 2.424092 1.438577 4.690168 12.118504 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621745 12.013108 16 C 4.128957 3.707500 3.435529 5.555872 12.865215 17 C 4.739474 4.269671 4.386698 6.596369 13.653346 18 C 5.442744 4.455819 4.869029 6.835584 13.626791 19 C 5.496148 3.992868 4.448829 6.124677 12.862972 20 C 4.920893 3.306764 3.458129 5.023967 12.074681 21 C 5.697208 4.539466 3.750746 2.372510 9.903793 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483334 7.956756 6.840789 2.298984 7.750849 24 C 8.862135 7.982520 7.015904 1.337236 6.839944 25 C 10.280802 9.280531 8.375347 2.432201 5.372172 26 C 11.296731 10.455777 9.466786 3.707312 4.818527 27 C 12.609018 11.668511 10.729074 4.845613 3.498969 28 C 12.992476 11.834469 11.018373 5.045460 2.586909 29 C 12.126356 10.815540 10.102167 4.204044 3.501724 30 C 10.758556 9.499751 8.753995 2.822808 4.819816 31 C 14.394059 13.180928 12.398160 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314733 33 H 2.145550 3.227011 2.126848 6.626833 14.082095 34 H 3.977155 4.111129 3.583501 5.762961 13.094671 35 H 6.245292 5.346588 5.871731 7.753991 14.288333 36 H 6.177095 4.664123 4.143041 2.547604 9.700063 37 H 9.221227 8.864562 7.693168 3.331043 7.686488 38 H 11.161203 10.527279 9.446366 4.062426 5.616076 39 H 13.418398 12.578630 11.588896 5.805576 3.479034 40 H 12.606884 11.148155 10.545009 4.840410 3.483190 41 H 10.143012 8.741478 8.103973 2.459255 5.636616 42 H 4.201460 2.488775 2.046042 4.767822 11.960936 43 H 4.001980 3.235300 2.078205 4.646492 11.916997 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068247 3.706988 3.553290 2.558529 1.394249 17 C 4.464840 4.654802 4.681795 3.822807 2.388312 18 C 4.829428 5.421918 5.065573 4.349001 2.789473 19 C 4.705824 5.310036 4.400141 3.843201 2.413313 20 C 4.257868 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522047 3.585307 2.558310 3.597330 23 C 8.810224 7.226371 5.645936 4.717364 5.816126 24 C 8.980095 7.635350 5.698167 4.777196 5.733536 25 C 10.333737 9.060108 7.016693 6.142638 7.003923 26 C 11.459228 10.042819 8.131847 7.273149 8.208390 27 C 12.714978 11.361644 9.365685 8.529208 9.400269 28 C 12.954631 11.784580 9.624468 8.810891 9.551337 29 C 11.976523 10.966120 8.708476 7.909774 8.544229 30 C 10.638510 9.595864 7.369723 6.539950 7.217708 31 C 14.323017 13.191637 10.995854 10.203600 10.903065 32 H 1.077182 3.124939 4.439164 5.192285 4.710314 33 H 3.142129 1.075976 2.843078 3.315959 3.998920 34 H 4.270102 3.491403 3.787466 2.786791 2.173575 35 H 5.594875 6.364033 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906644 2.184959 2.662871 37 H 9.652970 7.958314 6.555197 5.661019 6.775030 38 H 11.450486 9.888709 8.170375 7.317116 8.344238 39 H 13.592616 12.154195 10.243028 9.413917 10.328701 40 H 12.348777 11.493775 9.159898 8.402483 8.915602 41 H 9.914942 9.036223 6.734863 5.929262 6.484221 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541752 4.672921 4.970163 4.255711 2.982605 22 C 4.477660 5.648435 6.065570 5.463701 4.270987 23 C 6.409069 7.601733 8.196470 7.757487 6.631767 24 C 6.519628 7.605298 7.969099 7.362839 6.276772 25 C 7.820447 8.817041 9.060656 8.394189 7.386409 26 C 8.935024 9.967883 10.305242 9.708647 8.692780 27 C 10.156712 11.126682 11.373093 10.733005 9.773910 28 C 10.394773 11.263642 11.339579 10.606149 9.728412 29 C 9.460370 10.265132 10.226470 9.421727 8.585556 30 C 8.139176 9.001237 9.030698 8.243691 7.338584 31 C 11.752282 12.573119 12.587751 11.835166 11.010180 32 H 4.711196 4.820894 5.014513 4.970341 4.786034 33 H 4.038453 5.139223 6.064688 6.009276 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844021 3.893364 2.680818 37 H 7.262563 8.460767 9.133945 8.766015 7.656205 38 H 8.974811 10.075886 10.551269 10.042985 8.984578 39 H 11.033700 12.027646 12.334384 11.736915 10.766974 40 H 9.877111 10.584380 10.405800 9.537261 8.792071 41 H 7.477800 8.271759 8.187967 7.327396 6.460649 42 H 4.063708 5.011430 5.099783 4.184248 2.939016 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010457 4.719319 3.011774 2.500729 1.397178 27 C 7.205016 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203006 4.253064 2.785264 29 C 6.454878 5.534888 4.956617 3.746843 2.414286 30 C 5.092367 4.154119 3.784284 2.471717 1.397916 31 C 8.775005 7.728047 6.605789 5.681092 4.213312 32 H 6.493450 7.732352 9.825941 9.944630 11.274392 33 H 4.644019 5.315295 6.714487 7.299640 8.749057 34 H 3.870530 4.583444 6.219693 6.559725 7.924877 35 H 6.000108 7.053456 9.130952 8.871198 9.900868 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478534 1.077196 2.227837 2.931296 38 H 6.191050 4.831543 2.704730 2.735678 2.158687 39 H 8.137433 6.859310 5.045370 4.639825 3.394118 40 H 6.934152 6.174695 5.898707 4.612131 3.394926 41 H 4.461771 3.764198 4.055199 2.659209 2.141463 42 H 2.690030 3.883689 6.084166 5.897227 7.090285 43 H 2.824691 3.557195 5.283771 5.475854 6.797070 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433708 13.669892 13.855808 12.831342 11.510482 33 H 9.619307 10.968798 11.509258 10.800013 9.427966 34 H 8.924533 10.201567 10.579956 9.758797 8.417816 35 H 11.140971 12.162607 12.076064 10.946870 9.806295 36 H 6.237845 7.306336 7.293499 6.203943 4.908273 37 H 2.876026 4.206238 5.250976 5.289527 4.302835 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288231 9.436562 9.547713 8.533207 7.248831 43 H 7.799599 9.052608 9.415953 8.609926 7.284280 31 32 33 34 35 31 C 0.000000 32 H 15.207853 0.000000 33 H 12.928813 4.153570 0.000000 34 H 11.964324 4.994227 3.572078 0.000000 35 H 13.280475 5.614156 7.027089 4.251232 0.000000 36 H 8.608951 6.639790 5.408614 4.507400 5.821528 37 H 6.581283 10.686171 7.341755 6.964655 10.052454 38 H 4.567735 12.459287 9.360133 8.835120 11.415556 39 H 2.664615 14.568424 11.695905 11.010595 13.124805 40 H 2.667203 13.149479 11.415266 10.275589 11.068280 41 H 4.584696 10.739301 8.978307 7.870143 8.950777 42 H 10.869886 4.577122 3.827890 4.524859 6.133985 43 H 10.791522 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589913 2.204809 0.000000 39 H 8.304152 4.648185 2.447511 0.000000 40 H 6.526459 6.310843 4.945002 4.290606 0.000000 41 H 4.100058 4.783137 4.286676 4.943769 2.473746 42 H 2.673122 7.055218 8.455042 10.365368 8.872134 43 H 3.378779 6.106328 7.748878 9.869329 9.142172 41 42 43 41 H 0.000000 42 H 6.512731 0.000000 43 H 6.771164 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356218 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708476954 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356355035 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= -0.000039 0.000022 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 608. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1896 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 608. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2279 2165. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000526 -0.000000129 -0.000000303 2 9 -0.000001735 0.000001571 0.000000678 3 9 0.000000276 -0.000000023 0.000000098 4 8 -0.000001163 0.000000033 -0.000000429 5 1 -0.000001226 0.000000368 -0.000000156 6 7 -0.000002106 -0.000000198 -0.000000999 7 7 -0.000001080 -0.000000311 -0.000000711 8 7 -0.000001184 -0.000000419 -0.000000862 9 7 0.000000612 -0.000000169 0.000000092 10 7 0.000003290 -0.000000414 0.000000927 11 6 -0.000001682 -0.000000223 -0.000000814 12 6 -0.000001785 -0.000000358 -0.000000973 13 6 -0.000000663 -0.000000528 -0.000000698 14 6 -0.000000641 -0.000000022 -0.000000345 15 6 -0.000000649 0.000000333 0.000000121 16 6 -0.000001170 0.000000826 0.000000247 17 6 -0.000001228 0.000001179 0.000000574 18 6 -0.000000756 0.000001202 0.000000735 19 6 -0.000000240 0.000000860 0.000000597 20 6 -0.000000227 0.000000383 0.000000255 21 6 -0.000000061 -0.000000077 -0.000000086 22 6 0.000000024 -0.000000152 -0.000000094 23 6 0.000000013 -0.000000193 -0.000000188 24 6 0.000000616 -0.000000227 0.000000055 25 6 0.000001162 -0.000000261 0.000000227 26 6 0.000001189 -0.000000327 0.000000164 27 6 0.000001715 -0.000000365 0.000000351 28 6 0.000002269 -0.000000335 0.000000598 29 6 0.000002271 -0.000000269 0.000000668 30 6 0.000001715 -0.000000232 0.000000474 31 6 0.000002847 -0.000000392 0.000000745 32 1 -0.000001769 -0.000000116 -0.000000783 33 1 -0.000001958 -0.000000377 -0.000001099 34 1 -0.000001579 0.000000822 0.000000100 35 1 -0.000000778 0.000001549 0.000001031 36 1 0.000000365 -0.000000129 0.000000034 37 1 -0.000000108 -0.000000217 -0.000000251 38 1 0.000000760 -0.000000354 -0.000000008 39 1 0.000001736 -0.000000432 0.000000302 40 1 0.000002687 -0.000000242 0.000000835 41 1 0.000001710 -0.000000167 0.000000524 42 1 -0.000000241 -0.000000648 -0.000000656 43 1 -0.000000700 -0.000000820 -0.000000978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003290 RMS 0.000000947 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 0.000000013 Search for a local minimum. Step number 182 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= -1.18D-11 DEPred=-4.55D-12 R= 2.60D+00 Trust test= 2.60D+00 RLast= 8.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-2.81113297D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002015 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 -0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 -0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91887 -0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 -0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 -0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 -0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 -0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 -0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 -0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 -0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 -0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 -0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 -0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 -0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 -0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 -0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13432 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85222 -0.00000 0.00000 -0.00000 -0.00000 -2.85222 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 -0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09301 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90183 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00000 -0.00000 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07766 -0.00000 0.00000 -0.00003 -0.00003 -3.07770 D80 0.06461 -0.00000 0.00000 -0.00003 -0.00003 0.06458 D81 0.07534 -0.00000 0.00000 -0.00003 -0.00003 0.07531 D82 -3.06557 -0.00000 0.00000 -0.00003 -0.00003 -3.06560 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00000 -0.00000 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 -0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 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=-2.632530D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233979 5.336064 7.763115 2 9 0 -0.209403 7.358268 1.454107 3 9 0 3.029548 10.099841 4.840812 4 8 0 2.783136 5.893664 5.091164 5 1 0 1.838049 5.707569 5.036013 6 7 0 4.851968 6.240116 1.504167 7 7 0 4.808761 8.241239 2.550049 8 7 0 4.710840 7.232909 3.444442 9 7 0 1.916310 7.709221 8.767770 10 7 0 -0.156716 9.187810 15.911224 11 6 0 4.895023 7.593333 1.406764 12 6 0 4.725923 6.052027 2.801494 13 6 0 4.463371 7.507985 4.834621 14 6 0 2.973945 7.286569 5.178664 15 6 0 2.074388 8.054478 4.161653 16 6 0 1.282075 7.344780 3.260265 17 6 0 0.549351 8.050801 2.323642 18 6 0 0.525395 9.443960 2.303933 19 6 0 1.347034 10.131584 3.171368 20 6 0 2.119878 9.440129 4.055791 21 6 0 2.621985 7.813804 6.505054 22 6 0 2.249859 7.098283 7.625130 23 6 0 1.780212 5.496557 9.376804 24 6 0 1.658578 6.838349 9.749277 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069385 6.441028 12.146909 27 6 0 0.701801 6.917129 13.391354 28 6 0 0.532259 8.290732 13.584710 29 6 0 0.734613 9.179572 12.524848 30 6 0 1.101636 8.693342 11.284921 31 6 0 0.152069 8.786247 14.868939 32 1 0 4.999118 8.114562 0.469851 33 1 0 4.645945 5.110884 3.316837 34 1 0 1.267084 6.266242 3.226290 35 1 0 -0.180100 9.936445 1.642545 36 1 0 2.637967 8.887360 6.627330 37 1 0 1.614066 4.623521 9.985538 38 1 0 1.201875 5.376797 12.016263 39 1 0 0.546992 6.233939 14.213249 40 1 0 0.602801 10.240440 12.678931 41 1 0 1.259908 9.370019 10.458571 42 1 0 4.745250 8.537400 5.020324 43 1 0 5.057015 6.840065 5.455604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061375 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443751 4.555198 0.964812 0.000000 6 N 6.844385 5.183652 5.417739 4.155315 4.673462 7 N 6.499662 5.211785 3.444938 4.008931 4.628675 8 N 5.327644 5.309043 3.604982 2.867283 3.621144 9 N 2.596559 7.624402 4.730261 4.191070 4.235416 10 N 9.324325 14.572516 11.555868 11.686223 11.591435 11 C 7.251181 5.110056 4.642766 4.574249 5.106138 12 C 5.598220 5.280072 4.839557 3.007007 3.667634 13 C 4.273582 5.769325 2.962028 2.344149 3.189728 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515061 3.609878 2.357350 2.456711 2.515620 16 C 5.021626 2.342412 3.625211 2.776889 2.478477 17 C 6.308378 1.345883 4.084861 4.159592 3.808994 18 C 7.042495 2.369018 3.624460 5.046845 4.811230 19 C 6.698345 3.614244 2.370423 4.869083 4.825962 20 C 5.531783 4.065520 1.370758 3.753574 3.869401 21 C 2.805791 5.808299 2.856881 2.389977 2.684933 22 C 1.767684 6.648090 4.167697 2.855954 2.967693 23 C 1.683940 8.378166 6.582271 4.419305 4.346302 24 C 2.555932 8.518775 6.050613 4.884166 4.850334 25 C 3.983919 9.739921 7.053200 6.339976 6.281831 26 C 4.668498 10.807990 8.402868 7.281489 7.189829 27 C 6.043543 11.980099 9.415935 8.618155 8.518558 28 C 6.746620 12.188974 9.271735 9.107838 9.025411 29 C 6.300378 11.259202 8.072053 8.381724 8.327967 30 C 4.995661 10.007305 6.871799 7.002018 6.964625 31 C 8.168895 13.495462 10.515167 10.530642 10.440652 32 H 8.279960 5.354385 5.189012 5.585651 6.052752 33 H 5.063365 5.665237 5.461221 2.689059 3.346024 34 H 4.731057 2.552091 4.517681 2.432074 1.978185 35 H 8.028242 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142713 7.646036 5.189883 5.071797 38 H 4.376776 10.838684 8.782632 7.122116 7.016981 39 H 6.727282 12.830898 10.437952 9.398327 9.282540 40 H 7.132944 11.617369 8.206398 9.012354 8.971452 41 H 4.948444 9.342719 5.934937 6.573761 6.569013 42 H 4.906927 6.217463 2.327462 3.293060 4.057093 43 H 3.944130 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031094 0.000000 10 N 15.535092 14.285410 13.525361 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799755 14.336607 13 C 3.584748 2.424092 1.438577 4.690169 12.118504 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621743 12.013105 16 C 4.128959 3.707501 3.435530 5.555870 12.865210 17 C 4.739476 4.269672 4.386699 6.596366 13.653340 18 C 5.442745 4.455820 4.869030 6.835580 13.626784 19 C 5.496149 3.992868 4.448829 6.124675 12.862966 20 C 4.920893 3.306764 3.458128 5.023966 12.074677 21 C 5.697209 4.539466 3.750746 2.372510 9.903793 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483335 7.956756 6.840791 2.298984 7.750850 24 C 8.862137 7.982521 7.015905 1.337236 6.839945 25 C 10.280803 9.280531 8.375348 2.432201 5.372172 26 C 11.296736 10.455783 9.466794 3.707313 4.818527 27 C 12.609023 11.668517 10.729081 4.845613 3.498969 28 C 12.992476 11.834469 11.018374 5.045460 2.586909 29 C 12.126353 10.815534 10.102161 4.204043 3.501724 30 C 10.758553 9.499745 8.753989 2.822806 4.819816 31 C 14.394060 13.180927 12.398160 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314732 33 H 2.145550 3.227011 2.126848 6.626834 14.082096 34 H 3.977158 4.111130 3.583502 5.762958 13.094667 35 H 6.245295 5.346590 5.871732 7.753987 14.288324 36 H 6.177095 4.664122 4.143041 2.547604 9.700062 37 H 9.221228 8.864562 7.693169 3.331043 7.686491 38 H 11.161213 10.527291 9.446380 4.062428 5.616075 39 H 13.418406 12.578639 11.588907 5.805577 3.479034 40 H 12.606877 11.148145 10.544999 4.840408 3.483190 41 H 10.143005 8.741466 8.103961 2.459253 5.636616 42 H 4.201460 2.488775 2.046042 4.767823 11.960936 43 H 4.001980 3.235300 2.078205 4.646494 11.917000 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706990 3.553291 2.558529 1.394249 17 C 4.464842 4.654803 4.681796 3.822807 2.388312 18 C 4.829429 5.421920 5.065573 4.349001 2.789473 19 C 4.705824 5.310037 4.400141 3.843200 2.413313 20 C 4.257867 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418535 22 C 6.775696 5.522048 3.585308 2.558310 3.597329 23 C 8.810225 7.226372 5.645938 4.717364 5.816125 24 C 8.980095 7.635352 5.698168 4.777196 5.733535 25 C 10.333737 9.060110 7.016695 6.142638 7.003921 26 C 11.459234 10.042826 8.131857 7.273151 8.208384 27 C 12.714982 11.361650 9.365693 8.529209 9.400263 28 C 12.954631 11.784582 9.624469 8.810890 9.551335 29 C 11.976518 10.966117 8.708470 7.909772 8.544231 30 C 10.638506 9.595860 7.369716 6.539948 7.217711 31 C 14.323017 13.191638 10.995854 10.203599 10.903062 32 H 1.077182 3.124939 4.439164 5.192284 4.710314 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270104 3.491405 3.787466 2.786791 2.173575 35 H 5.594876 6.364034 6.135845 5.428995 3.869163 36 H 5.832934 5.199586 2.906644 2.184959 2.662870 37 H 9.652970 7.958314 6.555198 5.661019 6.775028 38 H 11.450496 9.888722 8.170392 7.317119 8.344229 39 H 13.592623 12.154205 10.243041 9.413918 10.328692 40 H 12.348769 11.493767 9.159886 8.402480 8.915606 41 H 9.914933 9.036214 6.734847 5.929259 6.484228 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672920 4.970162 4.255710 2.982605 22 C 4.477658 5.648433 6.065568 5.463700 4.270986 23 C 6.409066 7.601728 8.196466 7.757484 6.631766 24 C 6.519625 7.605293 7.969094 7.362836 6.276770 25 C 7.820443 8.817036 9.060651 8.394186 7.386407 26 C 8.935012 9.967867 10.305226 9.708637 8.692775 27 C 10.156701 11.126666 11.373078 10.732994 9.773905 28 C 10.394769 11.263637 11.339573 10.606144 9.728410 29 C 9.460374 10.265138 10.226474 9.421729 8.585557 30 C 8.139182 9.001244 9.030704 8.243695 7.338585 31 C 11.752278 12.573113 12.587745 11.835161 11.010177 32 H 4.711198 4.820895 5.014514 4.970342 4.786033 33 H 4.038455 5.139225 6.064689 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866559 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893364 2.680818 37 H 7.262559 8.460763 9.133942 8.766013 7.656204 38 H 8.974792 10.075861 10.551246 10.042970 8.984571 39 H 11.033684 12.027624 12.334362 11.736901 10.766967 40 H 9.877121 10.584393 10.405813 9.537268 8.792074 41 H 7.477814 8.271777 8.187985 7.327408 6.460655 42 H 4.063709 5.011430 5.099784 4.184248 2.939017 43 H 4.395956 5.620863 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719320 3.011774 2.500730 1.397178 27 C 7.205017 5.973160 4.392905 3.766477 2.413976 28 C 7.397023 6.315748 5.203007 4.253064 2.785264 29 C 6.454876 5.534887 4.956618 3.746843 2.414286 30 C 5.092365 4.154118 3.784285 2.471717 1.397916 31 C 8.775004 7.728046 6.605790 5.681092 4.213312 32 H 6.493450 7.732352 9.825941 9.944631 11.274392 33 H 4.644019 5.315296 6.714489 7.299642 8.749060 34 H 3.870529 4.583442 6.219690 6.559721 7.924874 35 H 6.000106 7.053453 9.130947 8.871192 9.900862 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827792 3.478534 1.077196 2.227838 2.931297 38 H 6.191054 4.831545 2.704729 2.735678 2.158688 39 H 8.137435 6.859311 5.045370 4.639825 3.394118 40 H 6.934149 6.174694 5.898709 4.612131 3.394926 41 H 4.461767 3.764197 4.055200 2.659209 2.141463 42 H 2.690030 3.883690 6.084167 5.897229 7.090287 43 H 2.824692 3.557197 5.283773 5.475857 6.797073 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422923 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447207 3.708840 32 H 12.433712 13.669895 13.855808 12.831337 11.510478 33 H 9.619315 10.968805 11.509260 10.800010 9.427963 34 H 8.924521 10.201555 10.579953 9.758802 8.417822 35 H 11.140952 12.162588 12.076057 10.946876 9.806303 36 H 6.237847 7.306338 7.293498 6.203940 4.908269 37 H 2.876027 4.206239 5.250979 5.289531 4.302838 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288243 9.436572 9.547714 8.533199 7.248821 43 H 7.799614 9.052622 9.415956 8.609917 7.284270 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928815 4.153570 0.000000 34 H 11.964320 4.994228 3.572080 0.000000 35 H 13.280466 5.614158 7.027091 4.251232 0.000000 36 H 8.608950 6.639789 5.408614 4.507400 5.821526 37 H 6.581286 10.686171 7.341756 6.964651 10.052449 38 H 4.567735 12.459296 9.360146 8.835100 11.415528 39 H 2.664615 14.568430 11.695916 11.010579 13.124779 40 H 2.667203 13.149471 11.415259 10.275599 11.068295 41 H 4.584696 10.739293 8.978299 7.870157 8.950798 42 H 10.869887 4.577122 3.827890 4.524859 6.133986 43 H 10.791524 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589917 2.204806 0.000000 39 H 8.304154 4.648185 2.447511 0.000000 40 H 6.526453 6.310847 4.945001 4.290606 0.000000 41 H 4.100051 4.783140 4.286676 4.943769 2.473745 42 H 2.673122 7.055218 8.455062 10.365383 8.872118 43 H 3.378780 6.106330 7.748904 9.869348 9.142156 41 42 43 41 H 0.000000 42 H 6.512710 0.000000 43 H 6.771143 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356216 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709292442 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357170528 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1486. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1692 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1486. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2319 1526. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000538 -0.000000150 -0.000000356 2 9 -0.000001742 0.000001584 0.000000687 3 9 0.000000238 -0.000000026 0.000000064 4 8 -0.000001134 0.000000034 -0.000000412 5 1 -0.000001231 0.000000374 -0.000000158 6 7 -0.000002122 -0.000000201 -0.000000996 7 7 -0.000001100 -0.000000339 -0.000000721 8 7 -0.000001165 -0.000000424 -0.000000785 9 7 0.000000598 -0.000000161 0.000000106 10 7 0.000003293 -0.000000416 0.000000923 11 6 -0.000001657 -0.000000212 -0.000000840 12 6 -0.000001789 -0.000000335 -0.000001006 13 6 -0.000000653 -0.000000527 -0.000000705 14 6 -0.000000637 -0.000000075 -0.000000276 15 6 -0.000000691 0.000000476 0.000000063 16 6 -0.000001204 0.000000810 0.000000231 17 6 -0.000001218 0.000001194 0.000000552 18 6 -0.000000734 0.000001223 0.000000757 19 6 -0.000000213 0.000000723 0.000000626 20 6 -0.000000224 0.000000431 0.000000257 21 6 -0.000000031 -0.000000111 -0.000000115 22 6 0.000000065 -0.000000126 -0.000000104 23 6 0.000000006 -0.000000199 -0.000000145 24 6 0.000000581 -0.000000202 0.000000046 25 6 0.000001180 -0.000000255 0.000000240 26 6 0.000001186 -0.000000326 0.000000173 27 6 0.000001744 -0.000000379 0.000000353 28 6 0.000002273 -0.000000342 0.000000584 29 6 0.000002253 -0.000000264 0.000000636 30 6 0.000001714 -0.000000229 0.000000474 31 6 0.000002827 -0.000000375 0.000000791 32 1 -0.000001768 -0.000000116 -0.000000789 33 1 -0.000001962 -0.000000383 -0.000001088 34 1 -0.000001584 0.000000822 0.000000086 35 1 -0.000000775 0.000001546 0.000001027 36 1 0.000000375 -0.000000128 0.000000034 37 1 -0.000000112 -0.000000239 -0.000000229 38 1 0.000000780 -0.000000367 -0.000000013 39 1 0.000001742 -0.000000430 0.000000310 40 1 0.000002677 -0.000000241 0.000000837 41 1 0.000001695 -0.000000169 0.000000514 42 1 -0.000000240 -0.000000649 -0.000000651 43 1 -0.000000705 -0.000000820 -0.000000983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003293 RMS 0.000000947 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 0.000000012 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= -4.32D-11 DEPred=-2.63D-12 R= 1.64D+01 Trust test= 1.64D+01 RLast= 6.65D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-3.39935409D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002350 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 -0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 -0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 0.00000 0.00000 2.91887 R19 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 -0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 -0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 -0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 -0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 -0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 -0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 -0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 -0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 -0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 -0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 -0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13431 D5 -2.85222 -0.00000 0.00000 -0.00000 -0.00000 -2.85223 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09301 D46 -3.03093 0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90183 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00000 0.00000 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07770 0.00000 0.00000 0.00004 0.00004 -3.07766 D80 0.06458 0.00000 0.00000 0.00004 0.00004 0.06461 D81 0.07531 0.00000 0.00000 0.00004 0.00004 0.07535 D82 -3.06560 0.00000 0.00000 0.00004 0.00004 -3.06556 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 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 0.000024 0.000004 NO Predicted change in Energy=-3.523412D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233966 5.336064 7.763113 2 9 0 -0.209398 7.358286 1.454099 3 9 0 3.029557 10.099841 4.840815 4 8 0 2.783125 5.893664 5.091162 5 1 0 1.838037 5.707574 5.036010 6 7 0 4.851964 6.240107 1.504169 7 7 0 4.808767 8.241230 2.550052 8 7 0 4.710838 7.232900 3.444445 9 7 0 1.916308 7.709221 8.767770 10 7 0 -0.156710 9.187807 15.911227 11 6 0 4.895027 7.593324 1.406767 12 6 0 4.725916 6.052018 2.801496 13 6 0 4.463368 7.507976 4.834623 14 6 0 2.973941 7.286568 5.178664 15 6 0 2.074390 8.054482 4.161651 16 6 0 1.282075 7.344789 3.260261 17 6 0 0.549358 8.050815 2.323637 18 6 0 0.525409 9.443974 2.303929 19 6 0 1.347048 10.131593 3.171366 20 6 0 2.119887 9.440133 4.055791 21 6 0 2.621982 7.813804 6.505053 22 6 0 2.249853 7.098283 7.625130 23 6 0 1.780202 5.496557 9.376803 24 6 0 1.658574 6.838349 9.749277 25 6 0 1.271825 7.320941 11.080665 26 6 0 1.069425 6.441031 12.146919 27 6 0 0.701844 6.917131 13.391366 28 6 0 0.532261 8.290731 13.584712 29 6 0 0.734573 9.179568 12.524840 30 6 0 1.101595 8.693338 11.284912 31 6 0 0.152073 8.786245 14.868941 32 1 0 4.999126 8.114553 0.469854 33 1 0 4.645932 5.110875 3.316839 34 1 0 1.267080 6.266252 3.226284 35 1 0 -0.180081 9.936463 1.642538 36 1 0 2.637969 8.887359 6.627331 37 1 0 1.614050 4.623523 9.985536 38 1 0 1.201949 5.376803 12.016281 39 1 0 0.547068 6.233943 14.213268 40 1 0 0.602730 10.240433 12.678915 41 1 0 1.259835 9.370014 10.458554 42 1 0 4.745252 8.537390 5.020327 43 1 0 5.057009 6.840053 5.455607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061379 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780624 4.443752 4.555198 0.964812 0.000000 6 N 6.844383 5.183649 5.417741 4.155314 4.673461 7 N 6.499661 5.211783 3.444940 4.008931 4.628675 8 N 5.327643 5.309042 3.604984 2.867283 3.621144 9 N 2.596559 7.624407 4.730260 4.191070 4.235417 10 N 9.324324 14.572525 11.555870 11.686223 11.591436 11 C 7.251180 5.110053 4.642768 4.574248 5.106138 12 C 5.598218 5.280070 4.839558 3.007006 3.667633 13 C 4.273581 5.769324 2.962029 2.344149 3.189729 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515063 3.609878 2.357350 2.456711 2.515620 16 C 5.021629 2.342412 3.625211 2.776889 2.478478 17 C 6.308382 1.345883 4.084861 4.159593 3.808994 18 C 7.042499 2.369018 3.624460 5.046846 4.811231 19 C 6.698348 3.614244 2.370423 4.869083 4.825962 20 C 5.531784 4.065521 1.370758 3.753574 3.869401 21 C 2.805792 5.808301 2.856881 2.389977 2.684933 22 C 1.767684 6.648093 4.167697 2.855954 2.967694 23 C 1.683940 8.378173 6.582271 4.419305 4.346304 24 C 2.555932 8.518782 6.050613 4.884166 4.850335 25 C 3.983919 9.739928 7.053200 6.339976 6.281832 26 C 4.668497 10.808014 8.402866 7.281489 7.189837 27 C 6.043542 11.980122 9.415933 8.618155 8.518565 28 C 6.746619 12.188982 9.271736 9.107837 9.025412 29 C 6.300377 11.259195 8.072056 8.381724 8.327962 30 C 4.995661 10.007295 6.871802 7.002018 6.964619 31 C 8.168894 13.495471 10.515168 10.530642 10.440653 32 H 8.279960 5.354382 5.189015 5.585651 6.052752 33 H 5.063363 5.665235 5.461222 2.689058 3.346023 34 H 4.731060 2.552091 4.517681 2.432074 1.978186 35 H 8.028246 2.585220 4.534032 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142720 7.646036 5.189884 5.071800 38 H 4.376775 10.838721 8.782627 7.122116 7.016994 39 H 6.727282 12.830932 10.437950 9.398328 9.282551 40 H 7.132943 11.617350 8.206403 9.012353 8.971443 41 H 4.948443 9.342693 5.934944 6.573759 6.569001 42 H 4.906926 6.217462 2.327463 3.293061 4.057093 43 H 3.944127 6.634431 3.887768 2.489783 3.438074 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799754 14.336606 13 C 3.584748 2.424092 1.438577 4.690167 12.118503 14 C 4.257224 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621745 12.013108 16 C 4.128957 3.707500 3.435529 5.555873 12.865216 17 C 4.739473 4.269671 4.386698 6.596370 13.653348 18 C 5.442743 4.455819 4.869029 6.835585 13.626793 19 C 5.496148 3.992868 4.448829 6.124678 12.862973 20 C 4.920893 3.306764 3.458129 5.023968 12.074682 21 C 5.697208 4.539466 3.750746 2.372510 9.903793 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483333 7.956755 6.840789 2.298984 7.750849 24 C 8.862135 7.982520 7.015903 1.337236 6.839944 25 C 10.280801 9.280530 8.375347 2.432201 5.372172 26 C 11.296730 10.455776 9.466785 3.707312 4.818527 27 C 12.609017 11.668510 10.729072 4.845613 3.498969 28 C 12.992475 11.834469 11.018373 5.045460 2.586909 29 C 12.126357 10.815541 10.102167 4.204044 3.501724 30 C 10.758557 9.499752 8.753996 2.822808 4.819816 31 C 14.394059 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314733 33 H 2.145550 3.227011 2.126848 6.626832 14.082094 34 H 3.977155 4.111129 3.583501 5.762961 13.094672 35 H 6.245292 5.346588 5.871730 7.753992 14.288335 36 H 6.177095 4.664123 4.143041 2.547604 9.700063 37 H 9.221227 8.864561 7.693168 3.331043 7.686488 38 H 11.161201 10.527277 9.446363 4.062426 5.616076 39 H 13.418397 12.578628 11.588894 5.805576 3.479034 40 H 12.606884 11.148157 10.545011 4.840410 3.483190 41 H 10.143013 8.741480 8.103975 2.459256 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960935 43 H 4.001980 3.235300 2.078205 4.646491 11.916996 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068247 3.706988 3.553290 2.558529 1.394249 17 C 4.464840 4.654801 4.681795 3.822807 2.388312 18 C 4.829427 5.421918 5.065572 4.349001 2.789473 19 C 4.705824 5.310036 4.400141 3.843200 2.413313 20 C 4.257868 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504909 1.470089 2.418536 22 C 6.775696 5.522046 3.585307 2.558310 3.597331 23 C 8.810224 7.226370 5.645935 4.717364 5.816127 24 C 8.980095 7.635350 5.698166 4.777196 5.733537 25 C 10.333736 9.060108 7.016693 6.142638 7.003924 26 C 11.459227 10.042818 8.131845 7.273149 8.208391 27 C 12.714977 11.361642 9.365683 8.529208 9.400270 28 C 12.954631 11.784580 9.624467 8.810891 9.551338 29 C 11.976523 10.966121 8.708477 7.909774 8.544229 30 C 10.638511 9.595865 7.369724 6.539950 7.217708 31 C 14.323017 13.191636 10.995853 10.203600 10.903066 32 H 1.077182 3.124939 4.439164 5.192285 4.710314 33 H 3.142129 1.075976 2.843078 3.315959 3.998920 34 H 4.270102 3.491402 3.787465 2.786791 2.173575 35 H 5.594874 6.364032 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906645 2.184959 2.662871 37 H 9.652970 7.958313 6.555196 5.661019 6.775030 38 H 11.450484 9.888707 8.170372 7.317115 8.344239 39 H 13.592614 12.154193 10.243025 9.413916 10.328702 40 H 12.348778 11.493776 9.159900 8.402483 8.915601 41 H 9.914944 9.036224 6.734866 5.929262 6.484220 42 H 3.737849 3.331765 1.083346 2.174205 2.846757 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541752 4.672921 4.970163 4.255711 2.982605 22 C 4.477660 5.648436 6.065571 5.463702 4.270988 23 C 6.409070 7.601734 8.196472 7.757488 6.631768 24 C 6.519629 7.605299 7.969100 7.362840 6.276773 25 C 7.820448 8.817042 9.060657 8.394191 7.386410 26 C 8.935027 9.967886 10.305245 9.708649 8.692781 27 C 10.156715 11.126685 11.373096 10.733007 9.773911 28 C 10.394774 11.263644 11.339581 10.606150 9.728413 29 C 9.460370 10.265132 10.226470 9.421728 8.585557 30 C 8.139176 9.001236 9.030698 8.243691 7.338584 31 C 11.752284 12.573121 12.587753 11.835168 11.010181 32 H 4.711196 4.820893 5.014513 4.970341 4.786034 33 H 4.038453 5.139223 6.064688 6.009276 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844021 3.893364 2.680818 37 H 7.262564 8.460769 9.133947 8.766016 7.656206 38 H 8.974814 10.075891 10.551274 10.042988 8.984579 39 H 11.033703 12.027650 12.334388 11.736918 10.766976 40 H 9.877110 10.584378 10.405799 9.537260 8.792071 41 H 7.477798 8.271756 8.187965 7.327395 6.460649 42 H 4.063708 5.011429 5.099783 4.184247 2.939016 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547542 1.468014 0.000000 26 C 6.010457 4.719319 3.011774 2.500729 1.397178 27 C 7.205016 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203006 4.253064 2.785264 29 C 6.454879 5.534888 4.956617 3.746843 2.414286 30 C 5.092367 4.154119 3.784283 2.471717 1.397916 31 C 8.775005 7.728047 6.605788 5.681092 4.213312 32 H 6.493450 7.732352 9.825940 9.944630 11.274392 33 H 4.644018 5.315294 6.714486 7.299639 8.749057 34 H 3.870530 4.583444 6.219694 6.559725 7.924878 35 H 6.000108 7.053457 9.130954 8.871199 9.900870 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931295 38 H 6.191050 4.831543 2.704730 2.735678 2.158687 39 H 8.137433 6.859310 5.045370 4.639825 3.394118 40 H 6.934153 6.174696 5.898707 4.612131 3.394926 41 H 4.461771 3.764199 4.055198 2.659209 2.141463 42 H 2.690030 3.883689 6.084165 5.897227 7.090285 43 H 2.824691 3.557195 5.283769 5.475853 6.797069 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381501 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433707 13.669891 13.855808 12.831343 11.510483 33 H 9.619305 10.968796 11.509257 10.800013 9.427967 34 H 8.924536 10.201569 10.579957 9.758797 8.417815 35 H 11.140975 12.162611 12.076067 10.946871 9.806295 36 H 6.237844 7.306336 7.293499 6.203944 4.908273 37 H 2.876026 4.206238 5.250976 5.289527 4.302835 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288229 9.436561 9.547713 8.533209 7.248833 43 H 7.799596 9.052606 9.415952 8.609926 7.284281 31 32 33 34 35 31 C 0.000000 32 H 15.207853 0.000000 33 H 12.928812 4.153570 0.000000 34 H 11.964325 4.994226 3.572077 0.000000 35 H 13.280477 5.614155 7.027089 4.251232 0.000000 36 H 8.608951 6.639790 5.408614 4.507400 5.821528 37 H 6.581283 10.686170 7.341754 6.964656 10.052455 38 H 4.567735 12.459286 9.360130 8.835123 11.415562 39 H 2.664615 14.568423 11.695903 11.010598 13.124811 40 H 2.667203 13.149480 11.415267 10.275587 11.068279 41 H 4.584696 10.739302 8.978308 7.870141 8.950774 42 H 10.869886 4.577122 3.827890 4.524858 6.133985 43 H 10.791521 5.146400 2.780894 4.434263 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589912 2.204809 0.000000 39 H 8.304151 4.648185 2.447511 0.000000 40 H 6.526459 6.310843 4.945002 4.290606 0.000000 41 H 4.100059 4.783136 4.286676 4.943769 2.473746 42 H 2.673122 7.055217 8.455038 10.365365 8.872136 43 H 3.378779 6.106327 7.748873 9.869325 9.142174 41 42 43 41 H 0.000000 42 H 6.512734 0.000000 43 H 6.771167 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356219 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708395886 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356273965 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= -0.000034 0.000020 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2482. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3458 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3185. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2963 851. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 A.U. after 3 cycles NFock= 3 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 -0.000000541 -0.000000106 -0.000000239 2 9 -0.000001735 0.000001560 0.000000673 3 9 0.000000385 0.000000087 0.000000200 4 8 -0.000001189 0.000000055 -0.000000422 5 1 -0.000001213 0.000000349 -0.000000165 6 7 -0.000002100 -0.000000220 -0.000001033 7 7 -0.000001083 -0.000000370 -0.000000678 8 7 -0.000001188 -0.000000408 -0.000000877 9 7 0.000000638 -0.000000291 -0.000000010 10 7 0.000003317 -0.000000449 0.000000833 11 6 -0.000001681 -0.000000191 -0.000000820 12 6 -0.000001786 -0.000000315 -0.000000920 13 6 -0.000000668 -0.000000539 -0.000000699 14 6 -0.000000657 0.000000075 -0.000000241 15 6 -0.000000613 0.000000082 0.000000166 16 6 -0.000001150 0.000000883 0.000000250 17 6 -0.000001221 0.000001182 0.000000595 18 6 -0.000000873 0.000000933 0.000000635 19 6 -0.000000329 0.000001457 0.000000479 20 6 -0.000000195 0.000000065 0.000000318 21 6 -0.000000097 -0.000000160 -0.000000023 22 6 0.000000029 -0.000000035 -0.000000069 23 6 0.000000037 -0.000000236 -0.000000263 24 6 0.000000638 -0.000000109 -0.000000042 25 6 0.000001153 -0.000000260 0.000000252 26 6 0.000001183 -0.000000346 0.000000152 27 6 0.000001720 -0.000000488 0.000000324 28 6 0.000002297 -0.000000384 0.000000507 29 6 0.000002304 -0.000000195 0.000000568 30 6 0.000001737 -0.000000234 0.000000433 31 6 0.000002756 -0.000000272 0.000001054 32 1 -0.000001769 -0.000000113 -0.000000798 33 1 -0.000001957 -0.000000381 -0.000001102 34 1 -0.000001582 0.000000840 0.000000096 35 1 -0.000000762 0.000001568 0.000001040 36 1 0.000000368 -0.000000191 0.000000026 37 1 -0.000000104 -0.000000202 -0.000000257 38 1 0.000000742 -0.000000342 -0.000000006 39 1 0.000001714 -0.000000431 0.000000318 40 1 0.000002696 -0.000000220 0.000000857 41 1 0.000001723 -0.000000177 0.000000545 42 1 -0.000000233 -0.000000669 -0.000000663 43 1 -0.000000710 -0.000000803 -0.000000996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003317 RMS 0.000000951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000461 RMS 0.000000062 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= 4.55D-11 DEPred=-3.52D-12 R=-1.29D+01 Trust test=-1.29D+01 RLast= 7.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-4.48712540D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006712 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18218 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 -0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 -0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 -0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91887 -0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 -0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 -0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 -0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 -0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 -0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 -0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 -0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07093 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13701 A43 2.22789 0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 -0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10116 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 -0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 -0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 -0.00000 0.00000 0.00000 0.00000 2.12147 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 -0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 -0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 -0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 -0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 -0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08334 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00001 0.00001 3.13432 D5 -2.85223 -0.00000 0.00000 0.00000 0.00000 -2.85222 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 0.00000 0.00000 0.00000 0.00000 3.02519 D19 -0.11895 -0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00001 -0.00001 -3.08241 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09301 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03094 D47 -1.96715 -0.00000 0.00000 -0.00001 -0.00001 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00001 -0.00001 2.22212 D50 -0.90183 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08242 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 0.00000 0.00000 0.00000 0.00000 3.13529 D77 -3.12907 -0.00000 0.00000 -0.00001 -0.00001 -3.12908 D78 0.00169 -0.00000 0.00000 -0.00001 -0.00001 0.00168 D79 -3.07766 -0.00000 0.00000 -0.00011 -0.00011 -3.07777 D80 0.06461 -0.00000 0.00000 -0.00010 -0.00010 0.06451 D81 0.07535 -0.00000 0.00000 -0.00011 -0.00011 0.07524 D82 -3.06556 -0.00000 0.00000 -0.00011 -0.00011 -3.06567 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00001 -0.00001 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00253 D86 -3.13356 -0.00000 0.00000 -0.00001 -0.00001 -3.13357 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00233 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14065 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 0.00000 0.00000 0.00001 0.00001 3.13533 D94 -0.00455 0.00000 0.00000 0.00001 0.00001 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000406 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-2.986218D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234002 5.336065 7.763119 2 9 0 -0.209411 7.358234 1.454119 3 9 0 3.029527 10.099843 4.840808 4 8 0 2.783156 5.893665 5.091167 5 1 0 1.838071 5.707560 5.036017 6 7 0 4.851976 6.240131 1.504164 7 7 0 4.808751 8.241256 2.550044 8 7 0 4.710842 7.232925 3.444438 9 7 0 1.916315 7.709220 8.767770 10 7 0 -0.156725 9.187814 15.911218 11 6 0 4.895017 7.593349 1.406759 12 6 0 4.725937 6.052043 2.801492 13 6 0 4.463375 7.508001 4.834617 14 6 0 2.973952 7.286572 5.178664 15 6 0 2.074385 8.054469 4.161655 16 6 0 1.282075 7.344763 3.260271 17 6 0 0.549340 8.050775 2.323651 18 6 0 0.525370 9.443934 2.303941 19 6 0 1.347005 10.131569 3.171371 20 6 0 2.119860 9.440121 4.055791 21 6 0 2.621990 7.813806 6.505054 22 6 0 2.249869 7.098283 7.625132 23 6 0 1.780230 5.496556 9.376806 24 6 0 1.658586 6.838349 9.749278 25 6 0 1.271830 7.320941 11.080664 26 6 0 1.069310 6.441022 12.146889 27 6 0 0.701723 6.917125 13.391333 28 6 0 0.532256 8.290735 13.584707 29 6 0 0.734687 9.179580 12.524864 30 6 0 1.101712 8.693348 11.284938 31 6 0 0.152063 8.786251 14.868934 32 1 0 4.999104 8.114577 0.469845 33 1 0 4.645970 5.110900 3.316837 34 1 0 1.267094 6.266225 3.226298 35 1 0 -0.180133 9.936411 1.642554 36 1 0 2.637963 8.887361 6.627329 37 1 0 1.614095 4.623520 9.985541 38 1 0 1.201736 5.376786 12.016229 39 1 0 0.546853 6.233930 14.213212 40 1 0 0.602933 10.240453 12.678961 41 1 0 1.260042 9.370030 10.458603 42 1 0 4.745244 8.537419 5.020319 43 1 0 5.057027 6.840087 5.455600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061367 0.000000 3 F 5.645029 5.429254 0.000000 4 O 2.784208 4.932397 4.220819 0.000000 5 H 2.780621 4.443748 4.555197 0.964812 0.000000 6 N 6.844388 5.183657 5.417738 4.155316 4.673461 7 N 6.499663 5.211787 3.444936 4.008931 4.628673 8 N 5.327647 5.309045 3.604981 2.867283 3.621143 9 N 2.596558 7.624394 4.730259 4.191069 4.235415 10 N 9.324327 14.572503 11.555864 11.686224 11.591435 11 C 7.251183 5.110059 4.642764 4.574249 5.106137 12 C 5.598223 5.280076 4.839556 3.007007 3.667634 13 C 4.273585 5.769326 2.962027 2.344149 3.189728 14 C 3.321356 4.900119 2.834031 1.408634 1.950346 15 C 4.515057 3.609877 2.357350 2.456711 2.515618 16 C 5.021620 2.342412 3.625211 2.776889 2.478475 17 C 6.308371 1.345884 4.084860 4.159592 3.808991 18 C 7.042488 2.369018 3.624460 5.046845 4.811228 19 C 6.698341 3.614245 2.370423 4.869084 4.825962 20 C 5.531780 4.065520 1.370758 3.753574 3.869400 21 C 2.805791 5.808297 2.856881 2.389977 2.684933 22 C 1.767684 6.648084 4.167696 2.855954 2.967693 23 C 1.683940 8.378155 6.582270 4.419305 4.346299 24 C 2.555932 8.518764 6.050612 4.884166 4.850332 25 C 3.983920 9.739909 7.053198 6.339976 6.281829 26 C 4.668498 10.807947 8.402871 7.281488 7.189816 27 C 6.043544 11.980059 9.415936 8.618154 8.518546 28 C 6.746622 12.188962 9.271732 9.107838 9.025411 29 C 6.300379 11.259219 8.072044 8.381725 8.327978 30 C 4.995662 10.007326 6.871791 7.002019 6.964637 31 C 8.168896 13.495449 10.515163 10.530643 10.440652 32 H 8.279962 5.354388 5.189010 5.585651 6.052750 33 H 5.063370 5.665240 5.461221 2.689060 3.346024 34 H 4.731052 2.552090 4.517681 2.432074 1.978183 35 H 8.028234 2.585220 4.534033 6.084227 5.785492 36 H 3.750322 6.099825 2.194332 3.367951 3.644617 37 H 2.414781 9.142702 7.646035 5.189881 5.071794 38 H 4.376777 10.838617 8.782640 7.122115 7.016957 39 H 6.727283 12.830839 10.437956 9.398326 9.282522 40 H 7.132945 11.617407 8.206386 9.012355 8.971469 41 H 4.948445 9.342770 5.934924 6.573763 6.569036 42 H 4.906930 6.217464 2.327462 3.293060 4.057093 43 H 3.944135 6.634432 3.887767 2.489782 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970966 6.878181 6.031095 0.000000 10 N 15.535094 14.285409 13.525362 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799756 14.336609 13 C 3.584748 2.424092 1.438577 4.690170 12.118506 14 C 4.257225 3.344780 2.455037 3.765489 11.340352 15 C 4.250776 3.179456 2.853111 4.621740 12.013100 16 C 4.128961 3.707502 3.435531 5.555865 12.865203 17 C 4.739480 4.269674 4.386701 6.596359 13.653328 18 C 5.442749 4.455822 4.869032 6.835573 13.626770 19 C 5.496152 3.992871 4.448832 6.124669 12.862954 20 C 4.920893 3.306763 3.458129 5.023963 12.074670 21 C 5.697209 4.539465 3.750746 2.372509 9.903791 22 C 6.706238 5.797480 4.853114 1.337956 8.877898 23 C 8.483338 7.956758 6.840794 2.298983 7.750853 24 C 8.862139 7.982522 7.015908 1.337235 6.839945 25 C 10.280805 9.280532 8.375351 2.432201 5.372173 26 C 11.296748 10.455797 9.466811 3.707315 4.818527 27 C 12.609033 11.668528 10.729095 4.845615 3.498969 28 C 12.992478 11.834469 11.018376 5.045459 2.586909 29 C 12.126346 10.815521 10.102149 4.204041 3.501725 30 C 10.758545 9.499732 8.753976 2.822804 4.819816 31 C 14.394061 13.180927 12.398161 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314730 33 H 2.145550 3.227011 2.126848 6.626836 14.082100 34 H 3.977160 4.111131 3.583504 5.762954 13.094661 35 H 6.245299 5.346593 5.871734 7.753978 14.288307 36 H 6.177094 4.664121 4.143040 2.547603 9.700060 37 H 9.221229 8.864562 7.693171 3.331043 7.686497 38 H 11.161233 10.527317 9.446411 4.062432 5.616075 39 H 13.418421 12.578658 11.588930 5.805579 3.479034 40 H 12.606864 11.148123 10.544977 4.840405 3.483191 41 H 10.142989 8.741440 8.103934 2.459248 5.636616 42 H 4.201460 2.488775 2.046042 4.767824 11.960937 43 H 4.001979 3.235301 2.078205 4.646497 11.917004 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200697 1.544597 0.000000 15 C 3.969641 3.590332 2.541413 1.559871 0.000000 16 C 4.068250 3.706992 3.553292 2.558528 1.394249 17 C 4.464845 4.654806 4.681797 3.822807 2.388312 18 C 4.829432 5.421923 5.065574 4.349000 2.789473 19 C 4.705827 5.310040 4.400143 3.843201 2.413315 20 C 4.257867 4.454657 3.135557 2.574508 1.390434 21 C 5.586400 4.609422 2.504910 1.470089 2.418534 22 C 6.775696 5.522049 3.585310 2.558310 3.597326 23 C 8.810227 7.226376 5.645942 4.717364 5.816120 24 C 8.980097 7.635355 5.698172 4.777196 5.733530 25 C 10.333738 9.060113 7.016698 6.142638 7.003916 26 C 11.459244 10.042841 8.131878 7.273154 8.208370 27 C 12.714992 11.361663 9.365711 8.529211 9.400250 28 C 12.954631 11.784584 9.624471 8.810890 9.551329 29 C 11.976508 10.966108 8.708455 7.909769 8.544234 30 C 10.638496 9.595851 7.369699 6.539945 7.217716 31 C 14.323017 13.191640 10.995856 10.203599 10.903057 32 H 1.077182 3.124939 4.439164 5.192284 4.710314 33 H 3.142129 1.075976 2.843078 3.315960 3.998921 34 H 4.270106 3.491408 3.787467 2.786792 2.173575 35 H 5.594881 6.364038 6.135846 5.428994 3.869163 36 H 5.832933 5.199586 2.906644 2.184959 2.662870 37 H 9.652971 7.958317 6.555200 5.661018 6.775023 38 H 11.450517 9.888748 8.170429 7.317125 8.344210 39 H 13.592638 12.154225 10.243068 9.413922 10.328675 40 H 12.348752 11.493751 9.159860 8.402475 8.915615 41 H 9.914914 9.036194 6.734813 5.929253 6.484243 42 H 3.737849 3.331765 1.083345 2.174205 2.846759 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427693 1.393505 0.000000 19 C 2.788979 2.384240 1.378535 0.000000 20 C 2.392752 2.719765 2.368838 1.362940 0.000000 21 C 3.541749 4.672918 4.970159 4.255708 2.982604 22 C 4.477654 5.648428 6.065563 5.463696 4.270984 23 C 6.409058 7.601718 8.196456 7.757477 6.631761 24 C 6.519618 7.605284 7.969084 7.362829 6.276766 25 C 7.820436 8.817025 9.060639 8.394177 7.386401 26 C 8.934986 9.967832 10.305192 9.708613 8.692762 27 C 10.156677 11.126633 11.373044 10.732971 9.773892 28 C 10.394761 11.263625 11.339559 10.606133 9.728403 29 C 9.460384 10.265150 10.226484 9.421734 8.585557 30 C 8.139195 9.001260 9.030718 8.243702 7.338587 31 C 11.752271 12.573102 12.587731 11.835149 11.010170 32 H 4.711199 4.820898 5.014518 4.970344 4.786033 33 H 4.038457 5.139228 6.064692 6.009280 5.066502 34 H 1.079177 2.124750 3.390978 3.866560 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370457 36 H 3.943998 4.856322 4.844018 3.893363 2.680818 37 H 7.262552 8.460753 9.133932 8.766006 7.656199 38 H 8.974752 10.075808 10.551195 10.042937 8.984555 39 H 11.033649 12.027577 12.334315 11.736869 10.766951 40 H 9.877143 10.584422 10.405839 9.537283 8.792079 41 H 7.477846 8.271818 8.188023 7.327432 6.460666 42 H 4.063710 5.011432 5.099786 4.184251 2.939018 43 H 4.395956 5.620864 6.103187 5.460386 4.164924 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784860 2.419598 0.000000 24 C 3.522024 2.220175 1.397834 0.000000 25 C 4.796046 3.598172 2.547544 1.468014 0.000000 26 C 6.010462 4.719322 3.011774 2.500730 1.397178 27 C 7.205019 5.973161 4.392905 3.766478 2.413976 28 C 7.397022 6.315748 5.203009 4.253065 2.785265 29 C 6.454872 5.534885 4.956621 3.746843 2.414286 30 C 5.092360 4.154116 3.784288 2.471717 1.397916 31 C 8.775003 7.728047 6.605792 5.681093 4.213313 32 H 6.493449 7.732352 9.825942 9.944631 11.274392 33 H 4.644020 5.315298 6.714494 7.299646 8.749064 34 H 3.870529 4.583439 6.219683 6.559715 7.924867 35 H 6.000104 7.053447 9.130935 8.871180 9.900848 36 H 1.080614 2.084953 4.448920 3.860596 4.914488 37 H 4.827792 3.478534 1.077196 2.227839 2.931300 38 H 6.191061 4.831549 2.704728 2.735680 2.158688 39 H 8.137439 6.859313 5.045370 4.639826 3.394119 40 H 6.934142 6.174692 5.898712 4.612132 3.394926 41 H 4.461758 3.764193 4.055204 2.659208 2.141463 42 H 2.690031 3.883691 6.084171 5.897233 7.090290 43 H 2.824693 3.557200 5.283780 5.475863 6.797080 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422923 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428049 2.447207 3.708840 32 H 12.433721 13.669902 13.855806 12.831328 11.510468 33 H 9.619331 10.968819 11.509264 10.800003 9.427955 34 H 8.924495 10.201532 10.579947 9.758813 8.417836 35 H 11.140910 12.162547 12.076041 10.946888 9.806319 36 H 6.237851 7.306340 7.293496 6.203933 4.908262 37 H 2.876026 4.206241 5.250984 5.289537 4.302844 38 H 1.080374 2.124516 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386114 3.863854 3.386307 2.140492 1.079720 42 H 8.288267 9.436593 9.547716 8.533179 7.248800 43 H 7.799647 9.052650 9.415961 8.609899 7.284249 31 32 33 34 35 31 C 0.000000 32 H 15.207851 0.000000 33 H 12.928819 4.153570 0.000000 34 H 11.964314 4.994230 3.572083 0.000000 35 H 13.280450 5.614162 7.027094 4.251232 0.000000 36 H 8.608948 6.639788 5.408614 4.507400 5.821525 37 H 6.581291 10.686171 7.341759 6.964644 10.052437 38 H 4.567734 12.459313 9.360174 8.835059 11.415466 39 H 2.664615 14.568442 11.695937 11.010544 13.124721 40 H 2.667203 13.149455 11.415245 10.275623 11.068328 41 H 4.584696 10.739275 8.978280 7.870191 8.950844 42 H 10.869888 4.577122 3.827890 4.524861 6.133989 43 H 10.791529 5.146400 2.780893 4.434264 7.180138 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589927 2.204799 0.000000 39 H 8.304160 4.648185 2.447510 0.000000 40 H 6.526442 6.310855 4.945001 4.290606 0.000000 41 H 4.100036 4.783147 4.286677 4.943769 2.473745 42 H 2.673121 7.055221 8.455106 10.365416 8.872083 43 H 3.378779 6.106335 7.748960 9.869391 9.142121 41 42 43 41 H 0.000000 42 H 6.512666 0.000000 43 H 6.771096 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356212 0.0584773 0.0557157 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7710694272 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7358572376 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= 0.000098 -0.000056 0.000031 Rot= 1.000000 0.000001 -0.000000 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 213. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2513 780. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 213. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1928 1813. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 A.U. after 6 cycles NFock= 6 Conv=0.24D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000542 -0.000000208 -0.000000447 2 9 -0.000001711 0.000001635 0.000000734 3 9 0.000000177 -0.000000051 0.000000011 4 8 -0.000001091 -0.000000002 -0.000000402 5 1 -0.000001267 0.000000386 -0.000000162 6 7 -0.000002144 -0.000000221 -0.000000943 7 7 -0.000001121 -0.000000320 -0.000000759 8 7 -0.000001131 -0.000000427 -0.000000716 9 7 0.000000579 -0.000000068 0.000000147 10 7 0.000003277 -0.000000389 0.000000986 11 6 -0.000001634 -0.000000191 -0.000000820 12 6 -0.000001792 -0.000000361 -0.000001104 13 6 -0.000000662 -0.000000502 -0.000000762 14 6 -0.000000592 -0.000000149 -0.000000219 15 6 -0.000000760 0.000000722 -0.000000043 16 6 -0.000001252 0.000000771 0.000000220 17 6 -0.000001248 0.000001226 0.000000490 18 6 -0.000000625 0.000001397 0.000000859 19 6 -0.000000198 0.000000213 0.000000657 20 6 -0.000000250 0.000000634 0.000000206 21 6 0.000000028 -0.000000145 -0.000000253 22 6 0.000000077 -0.000000134 -0.000000073 23 6 -0.000000005 -0.000000187 -0.000000046 24 6 0.000000529 -0.000000300 0.000000106 25 6 0.000001194 -0.000000259 0.000000255 26 6 0.000001169 -0.000000309 0.000000202 27 6 0.000001747 -0.000000247 0.000000372 28 6 0.000002254 -0.000000304 0.000000647 29 6 0.000002216 -0.000000345 0.000000735 30 6 0.000001705 -0.000000214 0.000000518 31 6 0.000002897 -0.000000480 0.000000531 32 1 -0.000001765 -0.000000121 -0.000000781 33 1 -0.000001965 -0.000000392 -0.000001075 34 1 -0.000001582 0.000000807 0.000000081 35 1 -0.000000760 0.000001529 0.000001037 36 1 0.000000387 -0.000000051 0.000000043 37 1 -0.000000121 -0.000000253 -0.000000213 38 1 0.000000806 -0.000000389 -0.000000023 39 1 0.000001754 -0.000000425 0.000000298 40 1 0.000002671 -0.000000257 0.000000826 41 1 0.000001683 -0.000000157 0.000000481 42 1 -0.000000241 -0.000000625 -0.000000637 43 1 -0.000000692 -0.000000838 -0.000000966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003277 RMS 0.000000950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000382 RMS 0.000000058 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= 3.18D-11 DEPred=-2.99D-11 R=-1.07D+00 Trust test=-1.07D+00 RLast= 2.19D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-4.06653972D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.50946 0.49054 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003270 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18218 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 -0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 -0.00000 -0.00000 0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 0.00000 -0.00000 0.00000 -0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 -0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 -0.00000 0.00000 2.55376 R10 2.48865 -0.00000 -0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 -0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 -0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 0.00000 0.00000 -0.00000 0.00000 2.18993 R16 2.03558 -0.00000 -0.00000 0.00000 -0.00000 2.03558 R17 2.03330 0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 0.00000 0.00000 2.91886 R19 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 0.00000 -0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 -0.00000 0.00000 2.63475 R24 2.62754 -0.00000 -0.00000 0.00000 -0.00000 2.62754 R25 2.61344 0.00000 0.00000 -0.00000 0.00000 2.61344 R26 2.03935 0.00000 0.00000 -0.00000 0.00000 2.03935 R27 2.63334 -0.00000 -0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 -0.00000 -0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 -0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 -0.00000 -0.00000 0.00000 -0.00000 2.57558 R31 2.60825 0.00000 0.00000 -0.00000 0.00000 2.60825 R32 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 -0.00000 -0.00000 0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 0.00000 -0.00000 0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 -0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 -0.00000 -0.00000 0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 -0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 -0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 -0.00000 0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 -0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 -0.00000 -0.00000 0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 -0.00000 0.00000 -0.00000 2.61066 R45 2.04104 -0.00000 -0.00000 0.00000 -0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 -0.00000 0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 -0.00000 0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 -0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 -0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 -0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 0.00000 2.25482 A8 1.95790 0.00000 -0.00000 0.00000 -0.00000 1.95790 A9 2.01096 0.00000 -0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 -0.00000 -0.00000 0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 -0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 -0.00000 -0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 -0.00000 -0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 -0.00000 -0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 -0.00000 0.00000 1.92141 A21 1.83230 -0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 0.00000 0.00000 -0.00000 0.00000 1.94784 A23 1.95870 -0.00000 -0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 -0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 -0.00000 -0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 -0.00000 0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 -0.00000 0.00000 -0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 0.00000 -0.00000 0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 -0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 0.00000 2.08932 A35 2.12830 -0.00000 -0.00000 0.00000 -0.00000 2.12830 A36 2.07093 -0.00000 -0.00000 0.00000 -0.00000 2.07093 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 0.00000 0.00000 -0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 -0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 0.00000 0.00000 -0.00000 0.00000 2.09875 A42 2.13701 -0.00000 -0.00000 0.00000 -0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 0.00000 -0.00000 0.00000 2.04300 A45 2.01217 -0.00000 -0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 -0.00000 0.00000 -0.00000 0.00000 1.96742 A47 2.19269 -0.00000 -0.00000 0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 -0.00000 -0.00000 -0.00000 -0.00000 1.95011 A50 2.10116 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 -0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 -0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 -0.00000 -0.00000 -0.00000 2.18971 A55 2.12147 -0.00000 -0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 -0.00000 0.00000 2.07982 A57 2.08190 -0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 -0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 -0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 -0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 -0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 -0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 -0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 -0.00000 -0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 0.00000 -0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 0.00000 2.09288 A69 2.10152 -0.00000 -0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 -0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 -0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 -0.00000 -0.00000 -0.00000 -0.00454 D2 3.08334 -0.00000 -0.00000 0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 -0.00000 0.00000 -0.00000 3.13432 D5 -2.85222 0.00000 -0.00000 0.00000 -0.00000 -2.85222 D6 -0.77522 -0.00000 -0.00000 0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 -0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 -0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 -0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 -0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 0.00000 -0.00000 0.00000 -0.00000 -3.12719 D18 3.02519 -0.00000 -0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 -0.00000 -0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 0.00000 0.00000 -0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 -0.00000 0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 -0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24491 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93061 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08241 0.00000 0.00000 -0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 -0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 -0.00000 0.00000 -3.13944 D30 1.21204 -0.00000 -0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 -0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 -0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 -0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 -0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 -0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 -0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 -0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 -0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 -0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 -0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 0.00000 -0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 0.00000 -0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 -0.00000 -0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 -0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 -0.00000 0.00000 0.09301 D46 -3.03094 0.00000 0.00000 -0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 -0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 -0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 -0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 -0.00000 0.00000 -0.90183 D51 -3.08242 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 -0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 -0.00000 -0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 -0.00000 -0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 -0.00000 0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 -0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 -0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 0.00000 0.00000 -0.00000 0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 -0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 -0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 -0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 -0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 -0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 -0.00000 0.00000 -0.04870 D71 0.09218 0.00000 -0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 -0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 -0.00000 0.00000 -3.06679 D74 0.01664 0.00000 -0.00000 0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 -0.00000 0.00000 0.00453 D76 3.13529 -0.00000 -0.00000 0.00000 -0.00000 3.13529 D77 -3.12908 -0.00000 0.00001 -0.00000 0.00001 -3.12907 D78 0.00168 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07777 0.00000 0.00005 0.00000 0.00005 -3.07771 D80 0.06451 0.00000 0.00005 0.00000 0.00005 0.06456 D81 0.07524 0.00000 0.00005 -0.00000 0.00005 0.07529 D82 -3.06567 0.00000 0.00005 -0.00000 0.00005 -3.06562 D83 -3.13838 -0.00000 -0.00000 0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00253 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13357 0.00000 0.00001 0.00000 0.00001 -3.13356 D87 3.13859 -0.00000 -0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 -0.00000 0.00000 -0.00161 D89 -0.00233 -0.00000 -0.00000 -0.00000 -0.00000 -0.00234 D90 3.14065 0.00000 -0.00000 0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 -0.00000 0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 -0.00000 0.00000 -3.14076 D93 3.13533 -0.00000 -0.00000 -0.00000 -0.00000 3.13533 D94 -0.00455 -0.00000 -0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 -0.00000 0.00000 3.14121 D97 3.13888 -0.00000 -0.00000 0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 -0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 -0.00000 0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 -0.00000 0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 -0.00000 0.00000 3.14067 D105 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D106 -0.00011 -0.00000 0.00000 -0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.081216D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233983 5.336064 7.763116 2 9 0 -0.209404 7.358259 1.454109 3 9 0 3.029541 10.099842 4.840812 4 8 0 2.783141 5.893665 5.091165 5 1 0 1.838055 5.707567 5.036013 6 7 0 4.851970 6.240119 1.504167 7 7 0 4.808759 8.241243 2.550048 8 7 0 4.710841 7.232913 3.444441 9 7 0 1.916311 7.709221 8.767770 10 7 0 -0.156717 9.187811 15.911223 11 6 0 4.895022 7.593337 1.406763 12 6 0 4.725927 6.052031 2.801494 13 6 0 4.463372 7.507989 4.834620 14 6 0 2.973947 7.286570 5.178664 15 6 0 2.074387 8.054476 4.161653 16 6 0 1.282075 7.344776 3.260266 17 6 0 0.549349 8.050794 2.323644 18 6 0 0.525389 9.443953 2.303935 19 6 0 1.347026 10.131580 3.171368 20 6 0 2.119873 9.440127 4.055791 21 6 0 2.621986 7.813805 6.505054 22 6 0 2.249861 7.098283 7.625131 23 6 0 1.780215 5.496557 9.376804 24 6 0 1.658580 6.838349 9.749277 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069366 6.441026 12.146903 27 6 0 0.701782 6.917128 13.391349 28 6 0 0.532259 8.290733 13.584710 29 6 0 0.734632 9.179574 12.524853 30 6 0 1.101655 8.693344 11.284925 31 6 0 0.152069 8.786248 14.868938 32 1 0 4.999115 8.114565 0.469850 33 1 0 4.645952 5.110888 3.316838 34 1 0 1.267087 6.266238 3.226291 35 1 0 -0.180108 9.936436 1.642546 36 1 0 2.637966 8.887360 6.627330 37 1 0 1.614071 4.623521 9.985539 38 1 0 1.201840 5.376794 12.016254 39 1 0 0.546958 6.233936 14.213240 40 1 0 0.602835 10.240443 12.678939 41 1 0 1.259941 9.370022 10.458579 42 1 0 4.745248 8.537405 5.020323 43 1 0 5.057018 6.840071 5.455604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061373 0.000000 3 F 5.645029 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443750 4.555198 0.964812 0.000000 6 N 6.844386 5.183653 5.417740 4.155315 4.673461 7 N 6.499662 5.211785 3.444939 4.008931 4.628674 8 N 5.327645 5.309044 3.604983 2.867283 3.621143 9 N 2.596559 7.624401 4.730260 4.191070 4.235416 10 N 9.324326 14.572515 11.555866 11.686223 11.591436 11 C 7.251181 5.110056 4.642767 4.574248 5.106137 12 C 5.598221 5.280073 4.839558 3.007007 3.667633 13 C 4.273584 5.769325 2.962028 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408634 1.950346 15 C 4.515060 3.609878 2.357350 2.456711 2.515619 16 C 5.021624 2.342412 3.625211 2.776889 2.478476 17 C 6.308376 1.345883 4.084860 4.159593 3.808993 18 C 7.042493 2.369018 3.624460 5.046845 4.811230 19 C 6.698344 3.614245 2.370423 4.869084 4.825962 20 C 5.531782 4.065520 1.370758 3.753574 3.869401 21 C 2.805791 5.808299 2.856881 2.389977 2.684933 22 C 1.767684 6.648089 4.167696 2.855954 2.967694 23 C 1.683940 8.378163 6.582270 4.419305 4.346302 24 C 2.555932 8.518773 6.050612 4.884166 4.850334 25 C 3.983919 9.739919 7.053199 6.339976 6.281831 26 C 4.668498 10.807980 8.402868 7.281488 7.189827 27 C 6.043543 11.980090 9.415935 8.618154 8.518556 28 C 6.746621 12.188972 9.271734 9.107838 9.025412 29 C 6.300378 11.259208 8.072050 8.381725 8.327971 30 C 4.995662 10.007311 6.871796 7.002019 6.964629 31 C 8.168895 13.495461 10.515165 10.530642 10.440653 32 H 8.279961 5.354385 5.189013 5.585651 6.052751 33 H 5.063366 5.665238 5.461222 2.689059 3.346023 34 H 4.731056 2.552091 4.517681 2.432074 1.978184 35 H 8.028240 2.585220 4.534033 6.084227 5.785493 36 H 3.750322 6.099827 2.194332 3.367951 3.644617 37 H 2.414782 9.142710 7.646036 5.189883 5.071797 38 H 4.376776 10.838668 8.782634 7.122115 7.016976 39 H 6.727282 12.830885 10.437953 9.398327 9.282536 40 H 7.132944 11.617380 8.206394 9.012354 8.971457 41 H 4.948444 9.342733 5.934934 6.573761 6.569020 42 H 4.906928 6.217463 2.327463 3.293060 4.057093 43 H 3.944132 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799755 14.336607 13 C 3.584748 2.424092 1.438577 4.690169 12.118505 14 C 4.257225 3.344781 2.455037 3.765489 11.340352 15 C 4.250775 3.179456 2.853111 4.621743 12.013104 16 C 4.128959 3.707500 3.435530 5.555869 12.865210 17 C 4.739476 4.269672 4.386699 6.596365 13.653338 18 C 5.442746 4.455821 4.869031 6.835579 13.626782 19 C 5.496150 3.992870 4.448831 6.124674 12.862964 20 C 4.920893 3.306764 3.458129 5.023965 12.074676 21 C 5.697209 4.539465 3.750746 2.372510 9.903792 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483336 7.956757 6.840791 2.298984 7.750851 24 C 8.862137 7.982521 7.015906 1.337236 6.839945 25 C 10.280803 9.280531 8.375349 2.432201 5.372172 26 C 11.296739 10.455786 9.466798 3.707314 4.818527 27 C 12.609025 11.668519 10.729084 4.845614 3.498969 28 C 12.992476 11.834469 11.018374 5.045460 2.586909 29 C 12.126351 10.815531 10.102158 4.204043 3.501724 30 C 10.758551 9.499742 8.753986 2.822806 4.819816 31 C 14.394060 13.180927 12.398160 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314732 33 H 2.145550 3.227011 2.126848 6.626834 14.082097 34 H 3.977157 4.111130 3.583502 5.762958 13.094667 35 H 6.245296 5.346590 5.871732 7.753985 14.288321 36 H 6.177095 4.664122 4.143040 2.547604 9.700062 37 H 9.221228 8.864562 7.693170 3.331043 7.686492 38 H 11.161217 10.527297 9.446388 4.062429 5.616076 39 H 13.418409 12.578643 11.588912 5.805577 3.479034 40 H 12.606874 11.148140 10.544994 4.840408 3.483191 41 H 10.143001 8.741459 8.103954 2.459252 5.636616 42 H 4.201460 2.488775 2.046042 4.767823 11.960936 43 H 4.001979 3.235300 2.078205 4.646494 11.917000 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706990 3.553291 2.558529 1.394249 17 C 4.464842 4.654804 4.681796 3.822807 2.388312 18 C 4.829430 5.421921 5.065573 4.349001 2.789473 19 C 4.705826 5.310038 4.400142 3.843201 2.413314 20 C 4.257868 4.454657 3.135557 2.574509 1.390434 21 C 5.586400 4.609421 2.504910 1.470089 2.418535 22 C 6.775696 5.522048 3.585308 2.558310 3.597329 23 C 8.810225 7.226373 5.645939 4.717364 5.816123 24 C 8.980096 7.635352 5.698169 4.777196 5.733533 25 C 10.333737 9.060110 7.016696 6.142638 7.003920 26 C 11.459236 10.042830 8.131862 7.273151 8.208381 27 C 12.714985 11.361653 9.365697 8.529209 9.400260 28 C 12.954631 11.784582 9.624469 8.810890 9.551334 29 C 11.976516 10.966114 8.708466 7.909772 8.544232 30 C 10.638503 9.595857 7.369711 6.539948 7.217712 31 C 14.323017 13.191638 10.995855 10.203599 10.903062 32 H 1.077182 3.124939 4.439164 5.192284 4.710314 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270104 3.491405 3.787466 2.786792 2.173575 35 H 5.594877 6.364035 6.135845 5.428994 3.869163 36 H 5.832934 5.199585 2.906644 2.184959 2.662871 37 H 9.652971 7.958315 6.555199 5.661019 6.775026 38 H 11.450501 9.888728 8.170401 7.317120 8.344224 39 H 13.592626 12.154209 10.243047 9.413919 10.328688 40 H 12.348765 11.493763 9.159879 8.402479 8.915609 41 H 9.914929 9.036209 6.734839 5.929258 6.484232 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788979 2.384239 1.378535 0.000000 20 C 2.392752 2.719765 2.368838 1.362939 0.000000 21 C 3.541751 4.672920 4.970161 4.255710 2.982605 22 C 4.477657 5.648432 6.065567 5.463699 4.270986 23 C 6.409064 7.601726 8.196464 7.757482 6.631764 24 C 6.519624 7.605291 7.969092 7.362834 6.276769 25 C 7.820442 8.817034 9.060648 8.394184 7.386406 26 C 8.935006 9.967859 10.305218 9.708631 8.692771 27 C 10.156696 11.126659 11.373070 10.732989 9.773902 28 C 10.394768 11.263635 11.339570 10.606142 9.728408 29 C 9.460378 10.265142 10.226478 9.421731 8.585557 30 C 8.139186 9.001249 9.030708 8.243697 7.338586 31 C 11.752278 12.573112 12.587742 11.835159 11.010176 32 H 4.711197 4.820896 5.014515 4.970343 4.786034 33 H 4.038455 5.139225 6.064690 6.009279 5.066501 34 H 1.079177 2.124750 3.390978 3.866559 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262557 8.460761 9.133939 8.766011 7.656202 38 H 8.974783 10.075848 10.551233 10.042962 8.984567 39 H 11.033676 12.027613 12.334351 11.736893 10.766963 40 H 9.877128 10.584402 10.405821 9.537272 8.792075 41 H 7.477823 8.271788 8.187995 7.327414 6.460658 42 H 4.063709 5.011431 5.099785 4.184249 2.939017 43 H 4.395956 5.620863 6.103186 5.460385 4.164924 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796046 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719320 3.011773 2.500730 1.397178 27 C 7.205018 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253065 2.785265 29 C 6.454875 5.534887 4.956619 3.746843 2.414286 30 C 5.092364 4.154118 3.784285 2.471717 1.397916 31 C 8.775004 7.728047 6.605790 5.681093 4.213312 32 H 6.493449 7.732352 9.825941 9.944631 11.274392 33 H 4.644019 5.315296 6.714490 7.299643 8.749060 34 H 3.870530 4.583441 6.219688 6.559720 7.924873 35 H 6.000106 7.053452 9.130944 8.871190 9.900859 36 H 1.080614 2.084953 4.448920 3.860596 4.914488 37 H 4.827792 3.478534 1.077196 2.227838 2.931298 38 H 6.191056 4.831546 2.704729 2.735679 2.158688 39 H 8.137436 6.859312 5.045370 4.639825 3.394119 40 H 6.934147 6.174694 5.898710 4.612131 3.394926 41 H 4.461765 3.764196 4.055201 2.659209 2.141463 42 H 2.690030 3.883690 6.084169 5.897230 7.090288 43 H 2.824692 3.557197 5.283776 5.475858 6.797074 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433714 13.669897 13.855807 12.831335 11.510475 33 H 9.619318 10.968808 11.509260 10.800008 9.427961 34 H 8.924515 10.201551 10.579952 9.758806 8.417826 35 H 11.140942 12.162579 12.076054 10.946880 9.806308 36 H 6.237848 7.306338 7.293497 6.203938 4.908267 37 H 2.876026 4.206239 5.250980 5.289532 4.302840 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288248 9.436577 9.547714 8.533194 7.248816 43 H 7.799622 9.052628 9.415956 8.609912 7.284264 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928816 4.153570 0.000000 34 H 11.964320 4.994228 3.572080 0.000000 35 H 13.280464 5.614159 7.027092 4.251232 0.000000 36 H 8.608950 6.639789 5.408614 4.507400 5.821527 37 H 6.581287 10.686171 7.341757 6.964650 10.052446 38 H 4.567735 12.459300 9.360152 8.835090 11.415513 39 H 2.664615 14.568433 11.695920 11.010571 13.124765 40 H 2.667203 13.149467 11.415255 10.275606 11.068305 41 H 4.584696 10.739288 8.978294 7.870167 8.950811 42 H 10.869887 4.577122 3.827890 4.524859 6.133987 43 H 10.791525 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589919 2.204804 0.000000 39 H 8.304156 4.648185 2.447511 0.000000 40 H 6.526451 6.310849 4.945001 4.290606 0.000000 41 H 4.100047 4.783142 4.286676 4.943769 2.473745 42 H 2.673121 7.055219 8.455073 10.365391 8.872109 43 H 3.378779 6.106332 7.748917 9.869358 9.142147 41 42 43 41 H 0.000000 42 H 6.512699 0.000000 43 H 6.771131 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356216 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709369136 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357247231 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1300. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2978 2893. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 97. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2339 1504. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000520 -0.000000168 -0.000000385 2 9 -0.000001732 0.000001594 0.000000700 3 9 0.000000191 -0.000000085 0.000000017 4 8 -0.000001134 0.000000010 -0.000000425 5 1 -0.000001241 0.000000382 -0.000000157 6 7 -0.000002115 -0.000000200 -0.000000976 7 7 -0.000001095 -0.000000310 -0.000000735 8 7 -0.000001175 -0.000000424 -0.000000800 9 7 0.000000591 -0.000000094 0.000000130 10 7 0.000003277 -0.000000394 0.000000975 11 6 -0.000001666 -0.000000216 -0.000000822 12 6 -0.000001787 -0.000000361 -0.000001033 13 6 -0.000000663 -0.000000511 -0.000000719 14 6 -0.000000602 -0.000000103 -0.000000316 15 6 -0.000000694 0.000000583 0.000000060 16 6 -0.000001207 0.000000763 0.000000233 17 6 -0.000001241 0.000001201 0.000000517 18 6 -0.000000664 0.000001388 0.000000827 19 6 -0.000000194 0.000000402 0.000000656 20 6 -0.000000235 0.000000604 0.000000229 21 6 -0.000000016 -0.000000073 -0.000000174 22 6 0.000000033 -0.000000173 -0.000000082 23 6 0.000000004 -0.000000187 -0.000000120 24 6 0.000000584 -0.000000276 0.000000115 25 6 0.000001171 -0.000000253 0.000000220 26 6 0.000001179 -0.000000331 0.000000187 27 6 0.000001718 -0.000000308 0.000000368 28 6 0.000002256 -0.000000311 0.000000643 29 6 0.000002252 -0.000000302 0.000000707 30 6 0.000001710 -0.000000217 0.000000495 31 6 0.000002885 -0.000000448 0.000000603 32 1 -0.000001768 -0.000000120 -0.000000780 33 1 -0.000001963 -0.000000382 -0.000001086 34 1 -0.000001582 0.000000803 0.000000090 35 1 -0.000000774 0.000001530 0.000001034 36 1 0.000000372 -0.000000088 0.000000040 37 1 -0.000000117 -0.000000242 -0.000000232 38 1 0.000000775 -0.000000370 -0.000000014 39 1 0.000001743 -0.000000431 0.000000294 40 1 0.000002684 -0.000000251 0.000000826 41 1 0.000001703 -0.000000161 0.000000505 42 1 -0.000000243 -0.000000641 -0.000000649 43 1 -0.000000698 -0.000000830 -0.000000966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003277 RMS 0.000000948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000033 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= -4.55D-12 DEPred=-2.08D-11 R= 2.19D-01 Trust test= 2.19D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-7.44709295D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000550 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 -0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 -0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 -0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 -0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 -0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 -0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 -0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 -0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 -0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 -0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 -0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 -0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D5 -2.85222 0.00000 0.00000 -0.00000 -0.00000 -2.85222 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24491 -0.00000 0.00000 0.00000 0.00000 -1.24491 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93061 D25 0.83841 -0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09301 D46 -3.03093 0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90183 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 -0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13529 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 0.00000 0.00000 0.00000 0.00000 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07771 0.00000 0.00000 0.00001 0.00001 -3.07770 D80 0.06456 0.00000 0.00000 0.00001 0.00001 0.06457 D81 0.07529 0.00000 0.00000 0.00001 0.00001 0.07530 D82 -3.06562 0.00000 0.00000 0.00001 0.00001 -3.06561 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D93 3.13533 -0.00000 0.00000 -0.00000 -0.00000 3.13533 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-6.929167D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233981 5.336064 7.763116 2 9 0 -0.209405 7.358264 1.454109 3 9 0 3.029545 10.099842 4.840811 4 8 0 2.783139 5.893664 5.091164 5 1 0 1.838053 5.707568 5.036014 6 7 0 4.851968 6.240118 1.504166 7 7 0 4.808759 8.241242 2.550048 8 7 0 4.710840 7.232911 3.444441 9 7 0 1.916311 7.709220 8.767771 10 7 0 -0.156718 9.187811 15.911223 11 6 0 4.895022 7.593335 1.406763 12 6 0 4.725925 6.052029 2.801494 13 6 0 4.463372 7.507987 4.834620 14 6 0 2.973947 7.286569 5.178664 15 6 0 2.074388 8.054477 4.161653 16 6 0 1.282075 7.344778 3.260266 17 6 0 0.549350 8.050798 2.323644 18 6 0 0.525392 9.443957 2.303935 19 6 0 1.347030 10.131582 3.171368 20 6 0 2.119876 9.440128 4.055791 21 6 0 2.621987 7.813804 6.505054 22 6 0 2.249861 7.098283 7.625131 23 6 0 1.780214 5.496556 9.376804 24 6 0 1.658579 6.838349 9.749277 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069375 6.441027 12.146906 27 6 0 0.701791 6.917129 13.391352 28 6 0 0.532258 8.290733 13.584710 29 6 0 0.734622 9.179573 12.524850 30 6 0 1.101645 8.693343 11.284923 31 6 0 0.152068 8.786248 14.868938 32 1 0 4.999115 8.114564 0.469850 33 1 0 4.645949 5.110886 3.316837 34 1 0 1.267085 6.266240 3.226291 35 1 0 -0.180104 9.936441 1.642546 36 1 0 2.637968 8.887360 6.627330 37 1 0 1.614068 4.623521 9.985538 38 1 0 1.201857 5.376796 12.016259 39 1 0 0.546975 6.233938 14.213244 40 1 0 0.602818 10.240442 12.678934 41 1 0 1.259924 9.370020 10.458575 42 1 0 4.745249 8.537402 5.020323 43 1 0 5.057018 6.840068 5.455603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061373 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780622 4.443750 4.555198 0.964812 0.000000 6 N 6.844386 5.183652 5.417739 4.155315 4.673462 7 N 6.499662 5.211785 3.444937 4.008931 4.628674 8 N 5.327645 5.309044 3.604982 2.867283 3.621144 9 N 2.596559 7.624401 4.730261 4.191070 4.235416 10 N 9.324325 14.572514 11.555868 11.686224 11.591435 11 C 7.251182 5.110056 4.642765 4.574248 5.106138 12 C 5.598221 5.280073 4.839557 3.007007 3.667634 13 C 4.273584 5.769325 2.962028 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408634 1.950346 15 C 4.515060 3.609878 2.357350 2.456711 2.515620 16 C 5.021625 2.342412 3.625211 2.776889 2.478477 17 C 6.308377 1.345883 4.084861 4.159593 3.808993 18 C 7.042494 2.369018 3.624460 5.046845 4.811230 19 C 6.698344 3.614244 2.370423 4.869083 4.825961 20 C 5.531783 4.065521 1.370758 3.753574 3.869401 21 C 2.805792 5.808299 2.856882 2.389977 2.684933 22 C 1.767684 6.648089 4.167697 2.855955 2.967693 23 C 1.683940 8.378164 6.582272 4.419306 4.346301 24 C 2.555932 8.518773 6.050614 4.884166 4.850333 25 C 3.983919 9.739919 7.053201 6.339976 6.281830 26 C 4.668498 10.807984 8.402869 7.281489 7.189828 27 C 6.043543 11.980094 9.415936 8.618155 8.518556 28 C 6.746620 12.188972 9.271736 9.107838 9.025411 29 C 6.300378 11.259204 8.072052 8.381725 8.327968 30 C 4.995661 10.007307 6.871798 7.002019 6.964626 31 C 8.168895 13.495460 10.515166 10.530642 10.440652 32 H 8.279961 5.354384 5.189011 5.585651 6.052751 33 H 5.063367 5.665238 5.461221 2.689059 3.346024 34 H 4.731056 2.552091 4.517681 2.432074 1.978184 35 H 8.028240 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099827 2.194333 3.367951 3.644616 37 H 2.414782 9.142711 7.646037 5.189883 5.071797 38 H 4.376776 10.838676 8.782634 7.122116 7.016978 39 H 6.727283 12.830891 10.437953 9.398327 9.282538 40 H 7.132944 11.617373 8.206397 9.012354 8.971454 41 H 4.948444 9.342725 5.934936 6.573761 6.569015 42 H 4.906928 6.217463 2.327463 3.293060 4.057093 43 H 3.944132 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970966 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799755 14.336608 13 C 3.584748 2.424092 1.438577 4.690169 12.118505 14 C 4.257224 3.344781 2.455037 3.765490 11.340352 15 C 4.250775 3.179455 2.853111 4.621743 12.013104 16 C 4.128959 3.707501 3.435530 5.555869 12.865209 17 C 4.739476 4.269672 4.386699 6.596365 13.653338 18 C 5.442745 4.455820 4.869030 6.835579 13.626782 19 C 5.496148 3.992868 4.448829 6.124674 12.862964 20 C 4.920892 3.306763 3.458128 5.023966 12.074676 21 C 5.697208 4.539465 3.750746 2.372510 9.903793 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483336 7.956757 6.840792 2.298984 7.750851 24 C 8.862137 7.982521 7.015906 1.337236 6.839945 25 C 10.280803 9.280531 8.375349 2.432201 5.372172 26 C 11.296738 10.455785 9.466797 3.707313 4.818527 27 C 12.609024 11.668518 10.729083 4.845614 3.498969 28 C 12.992477 11.834469 11.018375 5.045460 2.586909 29 C 12.126352 10.815532 10.102160 4.204043 3.501724 30 C 10.758552 9.499743 8.753988 2.822806 4.819816 31 C 14.394060 13.180927 12.398160 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314732 33 H 2.145550 3.227011 2.126848 6.626835 14.082097 34 H 3.977158 4.111130 3.583503 5.762958 13.094666 35 H 6.245295 5.346590 5.871732 7.753985 14.288321 36 H 6.177094 4.664122 4.143040 2.547604 9.700062 37 H 9.221229 8.864562 7.693170 3.331043 7.686492 38 H 11.161215 10.527295 9.446385 4.062429 5.616075 39 H 13.418408 12.578641 11.588910 5.805577 3.479034 40 H 12.606876 11.148142 10.544997 4.840408 3.483190 41 H 10.143003 8.741463 8.103958 2.459252 5.636616 42 H 4.201460 2.488775 2.046042 4.767823 11.960936 43 H 4.001980 3.235301 2.078205 4.646495 11.917001 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706990 3.553291 2.558529 1.394249 17 C 4.464841 4.654804 4.681796 3.822807 2.388312 18 C 4.829429 5.421920 5.065573 4.349001 2.789473 19 C 4.705823 5.310037 4.400141 3.843200 2.413313 20 C 4.257866 4.454657 3.135557 2.574509 1.390433 21 C 5.586400 4.609421 2.504910 1.470089 2.418535 22 C 6.775696 5.522048 3.585309 2.558310 3.597329 23 C 8.810226 7.226374 5.645939 4.717364 5.816124 24 C 8.980096 7.635353 5.698169 4.777196 5.733534 25 C 10.333737 9.060111 7.016696 6.142638 7.003921 26 C 11.459235 10.042829 8.131860 7.273151 8.208382 27 C 12.714984 11.361652 9.365696 8.529209 9.400262 28 C 12.954631 11.784582 9.624470 8.810890 9.551334 29 C 11.976517 10.966116 8.708468 7.909772 8.544231 30 C 10.638504 9.595859 7.369714 6.539948 7.217711 31 C 14.323017 13.191639 10.995855 10.203599 10.903062 32 H 1.077182 3.124939 4.439164 5.192284 4.710313 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270104 3.491405 3.787467 2.786792 2.173575 35 H 5.594876 6.364035 6.135845 5.428995 3.869163 36 H 5.832934 5.199586 2.906644 2.184959 2.662871 37 H 9.652971 7.958316 6.555199 5.661019 6.775027 38 H 11.450499 9.888725 8.170397 7.317120 8.344227 39 H 13.592625 12.154208 10.243045 9.413919 10.328690 40 H 12.348767 11.493765 9.159883 8.402480 8.915607 41 H 9.914931 9.036212 6.734843 5.929258 6.484230 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541750 4.672920 4.970162 4.255710 2.982605 22 C 4.477657 5.648432 6.065567 5.463699 4.270986 23 C 6.409064 7.601727 8.196465 7.757483 6.631765 24 C 6.519624 7.605292 7.969093 7.362835 6.276770 25 C 7.820442 8.817034 9.060649 8.394184 7.386406 26 C 8.935009 9.967862 10.305222 9.708634 8.692773 27 C 10.156698 11.126662 11.373073 10.732991 9.773903 28 C 10.394768 11.263635 11.339571 10.606143 9.728409 29 C 9.460375 10.265139 10.226475 9.421730 8.585557 30 C 8.139183 9.001246 9.030706 8.243696 7.338585 31 C 11.752277 12.573111 12.587742 11.835159 11.010176 32 H 4.711197 4.820895 5.014514 4.970341 4.786033 33 H 4.038455 5.139225 6.064690 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262558 8.460761 9.133940 8.766011 7.656203 38 H 8.974787 10.075855 10.551239 10.042966 8.984569 39 H 11.033679 12.027618 12.334356 11.736897 10.766965 40 H 9.877123 10.584396 10.405816 9.537270 8.792074 41 H 7.477817 8.271782 8.187989 7.327411 6.460656 42 H 4.063709 5.011431 5.099785 4.184249 2.939017 43 H 4.395956 5.620864 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719320 3.011774 2.500730 1.397178 27 C 7.205017 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253065 2.785265 29 C 6.454876 5.534887 4.956619 3.746843 2.414286 30 C 5.092364 4.154118 3.784285 2.471717 1.397916 31 C 8.775004 7.728047 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825942 9.944631 11.274392 33 H 4.644019 5.315297 6.714490 7.299643 8.749061 34 H 3.870529 4.583441 6.219688 6.559720 7.924872 35 H 6.000106 7.053452 9.130945 8.871190 9.900860 36 H 1.080615 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478534 1.077196 2.227838 2.931297 38 H 6.191055 4.831546 2.704729 2.735679 2.158688 39 H 8.137435 6.859311 5.045370 4.639825 3.394118 40 H 6.934148 6.174694 5.898709 4.612131 3.394926 41 H 4.461766 3.764196 4.055201 2.659209 2.141463 42 H 2.690030 3.883690 6.084169 5.897230 7.090288 43 H 2.824692 3.557197 5.283776 5.475858 6.797075 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422923 1.397959 0.000000 30 C 2.411842 2.784216 2.403189 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447207 3.708840 32 H 12.433713 13.669896 13.855807 12.831336 11.510476 33 H 9.619318 10.968807 11.509261 10.800009 9.427962 34 H 8.924517 10.201552 10.579952 9.758803 8.417823 35 H 11.140947 12.162582 12.076054 10.946877 9.806304 36 H 6.237848 7.306338 7.293498 6.203939 4.908269 37 H 2.876027 4.206239 5.250980 5.289531 4.302839 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288246 9.436575 9.547715 8.533196 7.248819 43 H 7.799619 9.052626 9.415957 8.609915 7.284268 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928816 4.153570 0.000000 34 H 11.964319 4.994228 3.572081 0.000000 35 H 13.280464 5.614157 7.027091 4.251232 0.000000 36 H 8.608950 6.639789 5.408614 4.507400 5.821527 37 H 6.581286 10.686171 7.341757 6.964650 10.052447 38 H 4.567735 12.459298 9.360150 8.835095 11.415520 39 H 2.664615 14.568432 11.695919 11.010574 13.124771 40 H 2.667203 13.149469 11.415258 10.275602 11.068299 41 H 4.584696 10.739290 8.978297 7.870161 8.950803 42 H 10.869887 4.577122 3.827890 4.524860 6.133987 43 H 10.791525 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523247 0.000000 38 H 6.589919 2.204805 0.000000 39 H 8.304155 4.648185 2.447511 0.000000 40 H 6.526452 6.310848 4.945001 4.290606 0.000000 41 H 4.100049 4.783141 4.286676 4.943769 2.473745 42 H 2.673121 7.055220 8.455068 10.365387 8.872114 43 H 3.378779 6.106332 7.748911 9.869354 9.142152 41 42 43 41 H 0.000000 42 H 6.512705 0.000000 43 H 6.771138 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356216 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709275375 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357153463 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= -0.000008 0.000004 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 594. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 3312 2650. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 594. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2716 1646. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 A.U. after 4 cycles NFock= 4 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 -0.000000531 -0.000000134 -0.000000332 2 9 -0.000001744 0.000001574 0.000000681 3 9 0.000000266 -0.000000029 0.000000089 4 8 -0.000001148 0.000000049 -0.000000419 5 1 -0.000001227 0.000000372 -0.000000158 6 7 -0.000002110 -0.000000203 -0.000001010 7 7 -0.000001090 -0.000000336 -0.000000710 8 7 -0.000001185 -0.000000426 -0.000000834 9 7 0.000000602 -0.000000155 0.000000115 10 7 0.000003296 -0.000000420 0.000000914 11 6 -0.000001669 -0.000000210 -0.000000830 12 6 -0.000001784 -0.000000335 -0.000000973 13 6 -0.000000656 -0.000000533 -0.000000694 14 6 -0.000000634 -0.000000077 -0.000000327 15 6 -0.000000668 0.000000437 0.000000096 16 6 -0.000001186 0.000000794 0.000000233 17 6 -0.000001214 0.000001217 0.000000564 18 6 -0.000000718 0.000001263 0.000000778 19 6 -0.000000226 0.000000690 0.000000607 20 6 -0.000000261 0.000000451 0.000000228 21 6 -0.000000041 -0.000000091 -0.000000087 22 6 0.000000047 -0.000000151 -0.000000116 23 6 0.000000008 -0.000000205 -0.000000175 24 6 0.000000595 -0.000000203 0.000000062 25 6 0.000001171 -0.000000255 0.000000230 26 6 0.000001191 -0.000000334 0.000000157 27 6 0.000001734 -0.000000414 0.000000345 28 6 0.000002277 -0.000000352 0.000000571 29 6 0.000002269 -0.000000238 0.000000613 30 6 0.000001716 -0.000000234 0.000000459 31 6 0.000002811 -0.000000349 0.000000855 32 1 -0.000001768 -0.000000117 -0.000000789 33 1 -0.000001963 -0.000000380 -0.000001092 34 1 -0.000001583 0.000000820 0.000000092 35 1 -0.000000778 0.000001538 0.000001025 36 1 0.000000369 -0.000000127 0.000000034 37 1 -0.000000111 -0.000000234 -0.000000236 38 1 0.000000766 -0.000000358 -0.000000010 39 1 0.000001734 -0.000000435 0.000000313 40 1 0.000002684 -0.000000232 0.000000840 41 1 0.000001704 -0.000000169 0.000000524 42 1 -0.000000240 -0.000000650 -0.000000654 43 1 -0.000000707 -0.000000817 -0.000000981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003296 RMS 0.000000947 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 0.000000011 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 Trust test= 0.00D+00 RLast= 1.83D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-6.59418828D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000258 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 -0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91886 -0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 -0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 -0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 -0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 -0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 -0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 -0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 -0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 -0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 -0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 -0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 -0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 -0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 -0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 -0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 -0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 -0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 -0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 -0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13432 0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85222 -0.00000 0.00000 -0.00000 -0.00000 -2.85223 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24491 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93061 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 -0.00000 0.00000 0.00000 0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 -0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 -0.00000 0.00000 0.00000 0.00000 -0.90183 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 0.00000 0.00000 0.00000 0.00000 3.13529 D77 -3.12907 -0.00000 0.00000 -0.00000 -0.00000 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07770 -0.00000 0.00000 -0.00000 -0.00000 -3.07771 D80 0.06457 -0.00000 0.00000 -0.00000 -0.00000 0.06456 D81 0.07530 -0.00000 0.00000 -0.00000 -0.00000 0.07530 D82 -3.06561 -0.00000 0.00000 -0.00000 -0.00000 -3.06562 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00000 -0.00000 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13533 0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-8.200581D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233982 5.336064 7.763116 2 9 0 -0.209404 7.358261 1.454108 3 9 0 3.029543 10.099842 4.840811 4 8 0 2.783140 5.893664 5.091165 5 1 0 1.838053 5.707568 5.036014 6 7 0 4.851969 6.240119 1.504166 7 7 0 4.808759 8.241243 2.550048 8 7 0 4.710840 7.232912 3.444441 9 7 0 1.916311 7.709220 8.767771 10 7 0 -0.156717 9.187811 15.911223 11 6 0 4.895022 7.593336 1.406763 12 6 0 4.725926 6.052030 2.801494 13 6 0 4.463371 7.507988 4.834620 14 6 0 2.973946 7.286570 5.178664 15 6 0 2.074388 8.054476 4.161653 16 6 0 1.282075 7.344777 3.260266 17 6 0 0.549350 8.050796 2.323643 18 6 0 0.525391 9.443955 2.303934 19 6 0 1.347028 10.131580 3.171368 20 6 0 2.119875 9.440128 4.055791 21 6 0 2.621986 7.813805 6.505054 22 6 0 2.249861 7.098283 7.625131 23 6 0 1.780214 5.496556 9.376804 24 6 0 1.658579 6.838349 9.749278 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069371 6.441027 12.146905 27 6 0 0.701787 6.917128 13.391351 28 6 0 0.532258 8.290733 13.584710 29 6 0 0.734626 9.179574 12.524852 30 6 0 1.101650 8.693343 11.284924 31 6 0 0.152069 8.786248 14.868938 32 1 0 4.999114 8.114565 0.469850 33 1 0 4.645950 5.110887 3.316837 34 1 0 1.267086 6.266239 3.226291 35 1 0 -0.180105 9.936438 1.642545 36 1 0 2.637967 8.887360 6.627330 37 1 0 1.614070 4.623521 9.985539 38 1 0 1.201849 5.376795 12.016257 39 1 0 0.546967 6.233937 14.213242 40 1 0 0.602826 10.240442 12.678936 41 1 0 1.259932 9.370021 10.458577 42 1 0 4.745248 8.537404 5.020323 43 1 0 5.057018 6.840069 5.455604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061373 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780622 4.443751 4.555198 0.964812 0.000000 6 N 6.844386 5.183652 5.417739 4.155315 4.673462 7 N 6.499662 5.211784 3.444937 4.008931 4.628674 8 N 5.327645 5.309043 3.604982 2.867283 3.621144 9 N 2.596559 7.624401 4.730261 4.191070 4.235416 10 N 9.324326 14.572515 11.555868 11.686224 11.591436 11 C 7.251182 5.110055 4.642765 4.574248 5.106138 12 C 5.598221 5.280072 4.839557 3.007007 3.667634 13 C 4.273584 5.769325 2.962028 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408634 1.950346 15 C 4.515061 3.609878 2.357350 2.456711 2.515620 16 C 5.021625 2.342412 3.625211 2.776889 2.478477 17 C 6.308377 1.345883 4.084861 4.159592 3.808994 18 C 7.042494 2.369018 3.624460 5.046845 4.811230 19 C 6.698344 3.614244 2.370423 4.869083 4.825961 20 C 5.531783 4.065521 1.370758 3.753574 3.869401 21 C 2.805792 5.808299 2.856882 2.389977 2.684933 22 C 1.767684 6.648089 4.167697 2.855955 2.967693 23 C 1.683940 8.378165 6.582272 4.419306 4.346301 24 C 2.555932 8.518774 6.050614 4.884166 4.850333 25 C 3.983919 9.739920 7.053200 6.339976 6.281830 26 C 4.668498 10.807983 8.402870 7.281489 7.189827 27 C 6.043543 11.980093 9.415936 8.618155 8.518556 28 C 6.746621 12.188973 9.271735 9.107838 9.025411 29 C 6.300378 11.259207 8.072052 8.381725 8.327969 30 C 4.995662 10.007310 6.871798 7.002019 6.964627 31 C 8.168895 13.495461 10.515166 10.530643 10.440652 32 H 8.279961 5.354383 5.189011 5.585651 6.052751 33 H 5.063367 5.665237 5.461221 2.689059 3.346024 34 H 4.731056 2.552091 4.517681 2.432074 1.978185 35 H 8.028241 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099827 2.194333 3.367951 3.644616 37 H 2.414782 9.142711 7.646037 5.189883 5.071797 38 H 4.376776 10.838673 8.782634 7.122116 7.016977 39 H 6.727283 12.830889 10.437954 9.398327 9.282537 40 H 7.132944 11.617377 8.206396 9.012354 8.971455 41 H 4.948444 9.342729 5.934935 6.573761 6.569017 42 H 4.906928 6.217463 2.327463 3.293060 4.057093 43 H 3.944132 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970966 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799755 14.336608 13 C 3.584748 2.424092 1.438577 4.690169 12.118505 14 C 4.257224 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179455 2.853111 4.621743 12.013104 16 C 4.128958 3.707500 3.435530 5.555869 12.865210 17 C 4.739475 4.269671 4.386699 6.596366 13.653339 18 C 5.442745 4.455819 4.869030 6.835580 13.626783 19 C 5.496148 3.992867 4.448829 6.124674 12.862965 20 C 4.920892 3.306763 3.458128 5.023966 12.074677 21 C 5.697208 4.539465 3.750746 2.372510 9.903793 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483336 7.956757 6.840792 2.298984 7.750851 24 C 8.862137 7.982521 7.015906 1.337236 6.839945 25 C 10.280803 9.280531 8.375349 2.432201 5.372172 26 C 11.296738 10.455786 9.466798 3.707313 4.818527 27 C 12.609025 11.668519 10.729083 4.845614 3.498969 28 C 12.992477 11.834469 11.018375 5.045460 2.586909 29 C 12.126352 10.815531 10.102159 4.204043 3.501724 30 C 10.758551 9.499742 8.753987 2.822806 4.819816 31 C 14.394060 13.180927 12.398160 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314732 33 H 2.145550 3.227011 2.126848 6.626835 14.082097 34 H 3.977157 4.111130 3.583502 5.762958 13.094667 35 H 6.245294 5.346589 5.871732 7.753986 14.288323 36 H 6.177095 4.664122 4.143040 2.547604 9.700062 37 H 9.221229 8.864562 7.693170 3.331043 7.686492 38 H 11.161216 10.527296 9.446386 4.062429 5.616076 39 H 13.418409 12.578642 11.588911 5.805577 3.479034 40 H 12.606875 11.148141 10.544995 4.840408 3.483191 41 H 10.143002 8.741461 8.103956 2.459252 5.636616 42 H 4.201460 2.488775 2.046042 4.767823 11.960936 43 H 4.001980 3.235301 2.078205 4.646495 11.917000 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706990 3.553291 2.558529 1.394249 17 C 4.464841 4.654803 4.681796 3.822807 2.388312 18 C 4.829428 5.421920 5.065573 4.349001 2.789473 19 C 4.705823 5.310036 4.400141 3.843200 2.413313 20 C 4.257866 4.454657 3.135557 2.574509 1.390433 21 C 5.586400 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522048 3.585309 2.558310 3.597329 23 C 8.810226 7.226374 5.645939 4.717364 5.816124 24 C 8.980096 7.635353 5.698169 4.777196 5.733534 25 C 10.333737 9.060111 7.016696 6.142639 7.003921 26 C 11.459236 10.042829 8.131861 7.273152 8.208382 27 C 12.714984 11.361653 9.365697 8.529210 9.400261 28 C 12.954631 11.784582 9.624469 8.810891 9.551334 29 C 11.976516 10.966115 8.708467 7.909772 8.544232 30 C 10.638504 9.595858 7.369713 6.539948 7.217712 31 C 14.323017 13.191639 10.995855 10.203600 10.903062 32 H 1.077182 3.124939 4.439164 5.192284 4.710313 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270104 3.491405 3.787466 2.786791 2.173575 35 H 5.594876 6.364034 6.135845 5.428995 3.869163 36 H 5.832934 5.199586 2.906644 2.184959 2.662871 37 H 9.652971 7.958315 6.555199 5.661019 6.775027 38 H 11.450500 9.888727 8.170399 7.317120 8.344226 39 H 13.592626 12.154209 10.243046 9.413919 10.328690 40 H 12.348766 11.493764 9.159881 8.402480 8.915608 41 H 9.914930 9.036210 6.734841 5.929258 6.484231 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788977 2.384238 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672920 4.970162 4.255710 2.982605 22 C 4.477657 5.648433 6.065568 5.463699 4.270986 23 C 6.409065 7.601727 8.196465 7.757483 6.631765 24 C 6.519624 7.605292 7.969093 7.362835 6.276770 25 C 7.820442 8.817035 9.060650 8.394185 7.386406 26 C 8.935008 9.967861 10.305221 9.708633 8.692773 27 C 10.156697 11.126662 11.373073 10.732991 9.773903 28 C 10.394768 11.263636 11.339571 10.606143 9.728409 29 C 9.460377 10.265141 10.226477 9.421731 8.585557 30 C 8.139185 9.001248 9.030708 8.243697 7.338586 31 C 11.752278 12.573112 12.587743 11.835160 11.010176 32 H 4.711197 4.820894 5.014513 4.970340 4.786033 33 H 4.038455 5.139225 6.064689 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262558 8.460762 9.133940 8.766012 7.656203 38 H 8.974786 10.075853 10.551237 10.042964 8.984568 39 H 11.033678 12.027617 12.334355 11.736896 10.766965 40 H 9.877126 10.584400 10.405819 9.537272 8.792075 41 H 7.477820 8.271786 8.187993 7.327413 6.460657 42 H 4.063709 5.011431 5.099785 4.184249 2.939017 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719320 3.011774 2.500730 1.397178 27 C 7.205018 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253065 2.785265 29 C 6.454876 5.534887 4.956619 3.746843 2.414286 30 C 5.092364 4.154118 3.784285 2.471717 1.397916 31 C 8.775004 7.728047 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825942 9.944631 11.274392 33 H 4.644019 5.315297 6.714490 7.299643 8.749061 34 H 3.870529 4.583441 6.219689 6.559720 7.924873 35 H 6.000107 7.053452 9.130946 8.871191 9.900861 36 H 1.080615 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478534 1.077196 2.227838 2.931298 38 H 6.191056 4.831546 2.704729 2.735679 2.158688 39 H 8.137436 6.859312 5.045370 4.639825 3.394119 40 H 6.934148 6.174694 5.898709 4.612131 3.394926 41 H 4.461765 3.764196 4.055201 2.659209 2.141463 42 H 2.690030 3.883690 6.084169 5.897230 7.090288 43 H 2.824692 3.557197 5.283776 5.475858 6.797075 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433714 13.669896 13.855807 12.831335 11.510476 33 H 9.619318 10.968808 11.509261 10.800009 9.427962 34 H 8.924517 10.201552 10.579952 9.758804 8.417825 35 H 11.140946 12.162582 12.076055 10.946879 9.806307 36 H 6.237848 7.306338 7.293497 6.203939 4.908268 37 H 2.876027 4.206239 5.250980 5.289532 4.302839 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288247 9.436576 9.547714 8.533195 7.248817 43 H 7.799620 9.052627 9.415957 8.609914 7.284266 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928816 4.153570 0.000000 34 H 11.964320 4.994228 3.572080 0.000000 35 H 13.280465 5.614157 7.027091 4.251232 0.000000 36 H 8.608950 6.639789 5.408614 4.507400 5.821527 37 H 6.581287 10.686171 7.341757 6.964650 10.052447 38 H 4.567735 12.459299 9.360152 8.835093 11.415518 39 H 2.664615 14.568432 11.695920 11.010573 13.124770 40 H 2.667203 13.149468 11.415257 10.275604 11.068303 41 H 4.584696 10.739289 8.978295 7.870164 8.950808 42 H 10.869887 4.577122 3.827890 4.524859 6.133987 43 H 10.791525 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523247 0.000000 38 H 6.589919 2.204805 0.000000 39 H 8.304156 4.648185 2.447511 0.000000 40 H 6.526451 6.310849 4.945001 4.290606 0.000000 41 H 4.100048 4.783141 4.286676 4.943769 2.473745 42 H 2.673121 7.055219 8.455070 10.365389 8.872111 43 H 3.378779 6.106332 7.748914 9.869356 9.142150 41 42 43 41 H 0.000000 42 H 6.512702 0.000000 43 H 6.771134 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356216 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709262035 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357140117 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= 0.000004 -0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3185. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2055 1761. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3185. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2829 1241. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000546 -0.000000128 -0.000000303 2 9 -0.000001741 0.000001576 0.000000678 3 9 0.000000272 -0.000000008 0.000000099 4 8 -0.000001154 0.000000042 -0.000000417 5 1 -0.000001225 0.000000370 -0.000000160 6 7 -0.000002116 -0.000000204 -0.000001002 7 7 -0.000001088 -0.000000330 -0.000000709 8 7 -0.000001182 -0.000000427 -0.000000830 9 7 0.000000606 -0.000000186 0.000000095 10 7 0.000003291 -0.000000414 0.000000927 11 6 -0.000001666 -0.000000215 -0.000000829 12 6 -0.000001783 -0.000000339 -0.000000981 13 6 -0.000000656 -0.000000519 -0.000000697 14 6 -0.000000642 -0.000000061 -0.000000278 15 6 -0.000000654 0.000000383 0.000000105 16 6 -0.000001192 0.000000808 0.000000233 17 6 -0.000001230 0.000001182 0.000000561 18 6 -0.000000772 0.000001175 0.000000722 19 6 -0.000000233 0.000000907 0.000000596 20 6 -0.000000204 0.000000361 0.000000271 21 6 -0.000000051 -0.000000113 -0.000000077 22 6 0.000000055 -0.000000122 -0.000000114 23 6 0.000000017 -0.000000204 -0.000000187 24 6 0.000000602 -0.000000201 0.000000027 25 6 0.000001171 -0.000000260 0.000000234 26 6 0.000001188 -0.000000329 0.000000180 27 6 0.000001733 -0.000000346 0.000000360 28 6 0.000002268 -0.000000339 0.000000598 29 6 0.000002251 -0.000000280 0.000000670 30 6 0.000001710 -0.000000225 0.000000479 31 6 0.000002848 -0.000000399 0.000000729 32 1 -0.000001767 -0.000000116 -0.000000788 33 1 -0.000001965 -0.000000381 -0.000001092 34 1 -0.000001585 0.000000824 0.000000091 35 1 -0.000000774 0.000001550 0.000001027 36 1 0.000000373 -0.000000141 0.000000030 37 1 -0.000000110 -0.000000217 -0.000000247 38 1 0.000000779 -0.000000357 -0.000000008 39 1 0.000001749 -0.000000427 0.000000301 40 1 0.000002674 -0.000000247 0.000000831 41 1 0.000001692 -0.000000169 0.000000516 42 1 -0.000000239 -0.000000654 -0.000000656 43 1 -0.000000705 -0.000000818 -0.000000984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003291 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000063 RMS 0.000000015 Search for a local minimum. Step number 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 Trust test= 0.00D+00 RLast= 8.58D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-4.92781905D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002803 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 -0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 -0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 -0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91886 -0.00000 0.00000 0.00000 0.00000 2.91886 R19 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 -0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 -0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 -0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 -0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 -0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 -0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 -0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 -0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 -0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 -0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 -0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 -0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 -0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 -0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 -0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 -0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 -0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 -0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13432 D5 -2.85223 0.00000 0.00000 0.00000 0.00000 -2.85222 D6 -0.77522 -0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09301 D46 -3.03093 0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90183 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 -0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13529 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 0.00000 0.00000 0.00000 0.00000 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07771 0.00000 0.00000 0.00004 0.00004 -3.07766 D80 0.06456 0.00000 0.00000 0.00004 0.00004 0.06461 D81 0.07530 0.00000 0.00000 0.00005 0.00005 0.07534 D82 -3.06562 0.00000 0.00000 0.00005 0.00005 -3.06557 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 -0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 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=-5.021481D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233968 5.336064 7.763113 2 9 0 -0.209400 7.358284 1.454101 3 9 0 3.029557 10.099841 4.840815 4 8 0 2.783127 5.893664 5.091163 5 1 0 1.838040 5.707573 5.036010 6 7 0 4.851964 6.240108 1.504168 7 7 0 4.808766 8.241231 2.550052 8 7 0 4.710839 7.232901 3.444444 9 7 0 1.916309 7.709221 8.767770 10 7 0 -0.156712 9.187807 15.911226 11 6 0 4.895027 7.593325 1.406766 12 6 0 4.725917 6.052019 2.801495 13 6 0 4.463369 7.507977 4.834622 14 6 0 2.973942 7.286568 5.178664 15 6 0 2.074390 8.054482 4.161652 16 6 0 1.282075 7.344788 3.260262 17 6 0 0.549356 8.050813 2.323639 18 6 0 0.525407 9.443972 2.303931 19 6 0 1.347046 10.131592 3.171367 20 6 0 2.119886 9.440133 4.055791 21 6 0 2.621984 7.813804 6.505054 22 6 0 2.249855 7.098283 7.625130 23 6 0 1.780203 5.496557 9.376803 24 6 0 1.658575 6.838349 9.749277 25 6 0 1.271826 7.320941 11.080665 26 6 0 1.069419 6.441030 12.146917 27 6 0 0.701837 6.917131 13.391364 28 6 0 0.532260 8.290731 13.584712 29 6 0 0.734578 9.179569 12.524841 30 6 0 1.101601 8.693339 11.284913 31 6 0 0.152072 8.786245 14.868941 32 1 0 4.999125 8.114554 0.469853 33 1 0 4.645934 5.110876 3.316838 34 1 0 1.267080 6.266250 3.226286 35 1 0 -0.180085 9.936460 1.642541 36 1 0 2.637970 8.887359 6.627331 37 1 0 1.614052 4.623522 9.985536 38 1 0 1.201939 5.376802 12.016278 39 1 0 0.547056 6.233942 14.213265 40 1 0 0.602740 10.240434 12.678917 41 1 0 1.259846 9.370014 10.458557 42 1 0 4.745252 8.537392 5.020326 43 1 0 5.057011 6.840055 5.455606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061377 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780624 4.443751 4.555198 0.964812 0.000000 6 N 6.844384 5.183650 5.417741 4.155315 4.673461 7 N 6.499661 5.211784 3.444940 4.008931 4.628675 8 N 5.327643 5.309042 3.604984 2.867283 3.621144 9 N 2.596559 7.624405 4.730260 4.191070 4.235417 10 N 9.324325 14.572522 11.555870 11.686223 11.591436 11 C 7.251180 5.110054 4.642768 4.574248 5.106138 12 C 5.598219 5.280071 4.839558 3.007006 3.667633 13 C 4.273581 5.769324 2.962029 2.344149 3.189729 14 C 3.321356 4.900120 2.834032 1.408633 1.950346 15 C 4.515062 3.609878 2.357350 2.456711 2.515620 16 C 5.021627 2.342412 3.625211 2.776889 2.478477 17 C 6.308380 1.345883 4.084861 4.159593 3.808994 18 C 7.042497 2.369018 3.624460 5.046846 4.811231 19 C 6.698347 3.614244 2.370423 4.869083 4.825962 20 C 5.531784 4.065520 1.370758 3.753574 3.869401 21 C 2.805791 5.808300 2.856881 2.389977 2.684933 22 C 1.767684 6.648092 4.167697 2.855954 2.967694 23 C 1.683940 8.378171 6.582271 4.419305 4.346303 24 C 2.555932 8.518779 6.050613 4.884166 4.850335 25 C 3.983919 9.739926 7.053200 6.339976 6.281832 26 C 4.668497 10.808009 8.402867 7.281489 7.189836 27 C 6.043542 11.980117 9.415934 8.618155 8.518564 28 C 6.746620 12.188979 9.271736 9.107837 9.025412 29 C 6.300377 11.259194 8.072056 8.381724 8.327963 30 C 4.995661 10.007295 6.871802 7.002018 6.964620 31 C 8.168894 13.495468 10.515168 10.530642 10.440653 32 H 8.279960 5.354383 5.189014 5.585651 6.052752 33 H 5.063363 5.665235 5.461222 2.689058 3.346023 34 H 4.731059 2.552091 4.517681 2.432074 1.978185 35 H 8.028244 2.585220 4.534033 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142717 7.646037 5.189883 5.071799 38 H 4.376775 10.838714 8.782628 7.122116 7.016992 39 H 6.727282 12.830925 10.437950 9.398328 9.282549 40 H 7.132943 11.617351 8.206403 9.012353 8.971445 41 H 4.948443 9.342695 5.934943 6.573760 6.569003 42 H 4.906926 6.217462 2.327463 3.293061 4.057093 43 H 3.944128 6.634431 3.887768 2.489783 3.438074 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525361 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799754 14.336606 13 C 3.584748 2.424092 1.438577 4.690168 12.118504 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621745 12.013107 16 C 4.128958 3.707500 3.435529 5.555872 12.865214 17 C 4.739474 4.269671 4.386698 6.596369 13.653345 18 C 5.442744 4.455820 4.869030 6.835583 13.626790 19 C 5.496148 3.992868 4.448829 6.124677 12.862971 20 C 4.920893 3.306764 3.458129 5.023967 12.074681 21 C 5.697208 4.539466 3.750746 2.372510 9.903793 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483334 7.956756 6.840789 2.298984 7.750849 24 C 8.862135 7.982520 7.015904 1.337236 6.839944 25 C 10.280802 9.280531 8.375347 2.432201 5.372172 26 C 11.296731 10.455777 9.466786 3.707312 4.818527 27 C 12.609018 11.668511 10.729074 4.845613 3.498969 28 C 12.992476 11.834470 11.018374 5.045460 2.586909 29 C 12.126356 10.815540 10.102167 4.204044 3.501724 30 C 10.758556 9.499751 8.753995 2.822808 4.819816 31 C 14.394059 13.180928 12.398160 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314733 33 H 2.145550 3.227011 2.126848 6.626833 14.082095 34 H 3.977156 4.111129 3.583501 5.762960 13.094670 35 H 6.245293 5.346589 5.871731 7.753990 14.288332 36 H 6.177095 4.664123 4.143041 2.547604 9.700063 37 H 9.221227 8.864562 7.693168 3.331043 7.686488 38 H 11.161203 10.527279 9.446366 4.062426 5.616076 39 H 13.418398 12.578630 11.588896 5.805576 3.479034 40 H 12.606884 11.148156 10.545009 4.840410 3.483190 41 H 10.143012 8.741478 8.103974 2.459255 5.636616 42 H 4.201460 2.488775 2.046042 4.767822 11.960936 43 H 4.001980 3.235300 2.078205 4.646492 11.916998 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068247 3.706989 3.553290 2.558529 1.394249 17 C 4.464841 4.654802 4.681795 3.822807 2.388312 18 C 4.829428 5.421919 5.065573 4.349001 2.789473 19 C 4.705824 5.310036 4.400141 3.843200 2.413313 20 C 4.257868 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504909 1.470089 2.418536 22 C 6.775696 5.522047 3.585308 2.558310 3.597330 23 C 8.810224 7.226371 5.645936 4.717364 5.816126 24 C 8.980095 7.635350 5.698167 4.777196 5.733536 25 C 10.333737 9.060108 7.016694 6.142638 7.003923 26 C 11.459228 10.042819 8.131847 7.273149 8.208390 27 C 12.714978 11.361644 9.365685 8.529208 9.400269 28 C 12.954631 11.784581 9.624468 8.810891 9.551337 29 C 11.976523 10.966120 8.708477 7.909774 8.544229 30 C 10.638510 9.595864 7.369723 6.539950 7.217708 31 C 14.323018 13.191637 10.995854 10.203600 10.903065 32 H 1.077182 3.124939 4.439164 5.192285 4.710314 33 H 3.142129 1.075976 2.843078 3.315959 3.998920 34 H 4.270103 3.491403 3.787466 2.786791 2.173575 35 H 5.594875 6.364033 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906644 2.184959 2.662871 37 H 9.652970 7.958313 6.555197 5.661019 6.775029 38 H 11.450486 9.888709 8.170375 7.317115 8.344237 39 H 13.592616 12.154195 10.243028 9.413916 10.328700 40 H 12.348777 11.493775 9.159898 8.402483 8.915601 41 H 9.914943 9.036223 6.734863 5.929262 6.484221 42 H 3.737849 3.331765 1.083346 2.174205 2.846757 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672921 4.970163 4.255710 2.982605 22 C 4.477659 5.648435 6.065570 5.463701 4.270987 23 C 6.409068 7.601732 8.196470 7.757487 6.631767 24 C 6.519628 7.605297 7.969098 7.362839 6.276772 25 C 7.820446 8.817040 9.060655 8.394189 7.386409 26 C 8.935024 9.967882 10.305241 9.708647 8.692780 27 C 10.156712 11.126681 11.373092 10.733004 9.773910 28 C 10.394772 11.263641 11.339578 10.606148 9.728412 29 C 9.460370 10.265132 10.226469 9.421727 8.585556 30 C 8.139176 9.001236 9.030697 8.243691 7.338584 31 C 11.752282 12.573118 12.587750 11.835166 11.010180 32 H 4.711197 4.820894 5.014514 4.970342 4.786034 33 H 4.038454 5.139224 6.064688 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262562 8.460767 9.133945 8.766015 7.656205 38 H 8.974810 10.075885 10.551268 10.042984 8.984578 39 H 11.033699 12.027645 12.334383 11.736915 10.766974 40 H 9.877111 10.584379 10.405800 9.537261 8.792071 41 H 7.477799 8.271758 8.187966 7.327396 6.460649 42 H 4.063708 5.011430 5.099783 4.184248 2.939016 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010457 4.719319 3.011774 2.500729 1.397178 27 C 7.205016 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203006 4.253064 2.785264 29 C 6.454878 5.534888 4.956617 3.746843 2.414286 30 C 5.092367 4.154119 3.784284 2.471717 1.397916 31 C 8.775005 7.728047 6.605789 5.681092 4.213312 32 H 6.493450 7.732352 9.825941 9.944630 11.274392 33 H 4.644019 5.315295 6.714487 7.299640 8.749057 34 H 3.870530 4.583443 6.219693 6.559724 7.924876 35 H 6.000108 7.053455 9.130952 8.871197 9.900868 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478534 1.077196 2.227837 2.931295 38 H 6.191050 4.831543 2.704730 2.735678 2.158687 39 H 8.137433 6.859310 5.045370 4.639825 3.394118 40 H 6.934152 6.174696 5.898707 4.612131 3.394926 41 H 4.461771 3.764199 4.055199 2.659209 2.141463 42 H 2.690030 3.883689 6.084166 5.897228 7.090286 43 H 2.824691 3.557195 5.283771 5.475854 6.797070 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433708 13.669892 13.855808 12.831342 11.510482 33 H 9.619307 10.968798 11.509258 10.800013 9.427966 34 H 8.924533 10.201566 10.579956 9.758796 8.417815 35 H 11.140971 12.162606 12.076063 10.946870 9.806295 36 H 6.237845 7.306336 7.293499 6.203943 4.908273 37 H 2.876026 4.206238 5.250976 5.289527 4.302835 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288231 9.436563 9.547714 8.533208 7.248832 43 H 7.799599 9.052609 9.415954 8.609926 7.284281 31 32 33 34 35 31 C 0.000000 32 H 15.207854 0.000000 33 H 12.928813 4.153570 0.000000 34 H 11.964323 4.994227 3.572078 0.000000 35 H 13.280474 5.614157 7.027090 4.251232 0.000000 36 H 8.608951 6.639790 5.408614 4.507400 5.821528 37 H 6.581283 10.686171 7.341754 6.964654 10.052453 38 H 4.567735 12.459287 9.360133 8.835119 11.415556 39 H 2.664615 14.568424 11.695905 11.010595 13.124805 40 H 2.667203 13.149479 11.415266 10.275588 11.068280 41 H 4.584696 10.739301 8.978307 7.870142 8.950776 42 H 10.869887 4.577122 3.827890 4.524859 6.133985 43 H 10.791522 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589913 2.204809 0.000000 39 H 8.304152 4.648185 2.447511 0.000000 40 H 6.526459 6.310843 4.945002 4.290606 0.000000 41 H 4.100058 4.783137 4.286676 4.943769 2.473746 42 H 2.673122 7.055218 8.455042 10.365368 8.872134 43 H 3.378779 6.106329 7.748878 9.869329 9.142172 41 42 43 41 H 0.000000 42 H 6.512731 0.000000 43 H 6.771164 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356218 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708588776 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356466860 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2517. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2158 418. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2517. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3231 373. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000519 -0.000000137 -0.000000314 2 9 -0.000001743 0.000001569 0.000000676 3 9 0.000000232 -0.000000050 0.000000056 4 8 -0.000001159 0.000000018 -0.000000429 5 1 -0.000001223 0.000000369 -0.000000152 6 7 -0.000002104 -0.000000195 -0.000001011 7 7 -0.000001083 -0.000000333 -0.000000704 8 7 -0.000001185 -0.000000420 -0.000000843 9 7 0.000000610 -0.000000159 0.000000099 10 7 0.000003288 -0.000000411 0.000000934 11 6 -0.000001680 -0.000000219 -0.000000835 12 6 -0.000001788 -0.000000339 -0.000000963 13 6 -0.000000653 -0.000000534 -0.000000701 14 6 -0.000000635 -0.000000010 -0.000000338 15 6 -0.000000663 0.000000367 0.000000109 16 6 -0.000001176 0.000000824 0.000000246 17 6 -0.000001221 0.000001179 0.000000565 18 6 -0.000000756 0.000001208 0.000000739 19 6 -0.000000232 0.000000836 0.000000606 20 6 -0.000000187 0.000000416 0.000000294 21 6 -0.000000052 -0.000000061 -0.000000107 22 6 0.000000017 -0.000000166 -0.000000087 23 6 0.000000004 -0.000000192 -0.000000183 24 6 0.000000615 -0.000000229 0.000000070 25 6 0.000001164 -0.000000257 0.000000218 26 6 0.000001186 -0.000000334 0.000000182 27 6 0.000001716 -0.000000368 0.000000351 28 6 0.000002266 -0.000000329 0.000000610 29 6 0.000002270 -0.000000271 0.000000666 30 6 0.000001711 -0.000000221 0.000000477 31 6 0.000002851 -0.000000397 0.000000731 32 1 -0.000001769 -0.000000116 -0.000000787 33 1 -0.000001958 -0.000000377 -0.000001098 34 1 -0.000001583 0.000000816 0.000000090 35 1 -0.000000773 0.000001548 0.000001034 36 1 0.000000365 -0.000000134 0.000000036 37 1 -0.000000107 -0.000000223 -0.000000247 38 1 0.000000760 -0.000000356 -0.000000008 39 1 0.000001737 -0.000000432 0.000000297 40 1 0.000002688 -0.000000243 0.000000832 41 1 0.000001711 -0.000000166 0.000000523 42 1 -0.000000240 -0.000000652 -0.000000655 43 1 -0.000000706 -0.000000818 -0.000000978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003288 RMS 0.000000947 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 0.000000011 Search for a local minimum. Step number 189 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= -2.27D-12 DEPred=-5.02D-12 R= 4.53D-01 Trust test= 4.53D-01 RLast= 9.16D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-2.30120820D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001935 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 -0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91886 0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 -0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 -0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 -0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 -0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 -0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 -0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 -0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 -0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 -0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 -0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 -0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13432 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85222 -0.00000 0.00000 -0.00000 -0.00000 -2.85223 D6 -0.77522 0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09301 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90183 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00000 -0.00000 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07766 -0.00000 0.00000 -0.00003 -0.00003 -3.07770 D80 0.06461 -0.00000 0.00000 -0.00003 -0.00003 0.06458 D81 0.07534 -0.00000 0.00000 -0.00003 -0.00003 0.07531 D82 -3.06557 -0.00000 0.00000 -0.00003 -0.00003 -3.06560 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00000 -0.00000 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 -0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 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=-2.415944D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233979 5.336064 7.763115 2 9 0 -0.209403 7.358269 1.454107 3 9 0 3.029548 10.099841 4.840812 4 8 0 2.783136 5.893664 5.091164 5 1 0 1.838049 5.707569 5.036013 6 7 0 4.851968 6.240116 1.504167 7 7 0 4.808761 8.241239 2.550049 8 7 0 4.710840 7.232908 3.444442 9 7 0 1.916310 7.709220 8.767770 10 7 0 -0.156716 9.187810 15.911224 11 6 0 4.895024 7.593333 1.406764 12 6 0 4.725923 6.052027 2.801494 13 6 0 4.463371 7.507984 4.834621 14 6 0 2.973945 7.286569 5.178664 15 6 0 2.074388 8.054478 4.161653 16 6 0 1.282075 7.344781 3.260265 17 6 0 0.549351 8.050801 2.323642 18 6 0 0.525396 9.443961 2.303933 19 6 0 1.347034 10.131584 3.171368 20 6 0 2.119879 9.440129 4.055791 21 6 0 2.621985 7.813804 6.505054 22 6 0 2.249859 7.098283 7.625130 23 6 0 1.780212 5.496556 9.376804 24 6 0 1.658578 6.838349 9.749277 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069386 6.441028 12.146909 27 6 0 0.701802 6.917129 13.391355 28 6 0 0.532259 8.290732 13.584710 29 6 0 0.734611 9.179572 12.524848 30 6 0 1.101635 8.693342 11.284921 31 6 0 0.152069 8.786248 14.868938 32 1 0 4.999118 8.114561 0.469851 33 1 0 4.645945 5.110883 3.316837 34 1 0 1.267084 6.266243 3.226290 35 1 0 -0.180099 9.936446 1.642545 36 1 0 2.637967 8.887359 6.627330 37 1 0 1.614066 4.623521 9.985538 38 1 0 1.201877 5.376797 12.016264 39 1 0 0.546994 6.233939 14.213249 40 1 0 0.602799 10.240440 12.678930 41 1 0 1.259905 9.370019 10.458571 42 1 0 4.745250 8.537400 5.020324 43 1 0 5.057015 6.840065 5.455604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061375 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443751 4.555198 0.964812 0.000000 6 N 6.844385 5.183652 5.417739 4.155315 4.673462 7 N 6.499662 5.211785 3.444938 4.008931 4.628675 8 N 5.327645 5.309043 3.604982 2.867283 3.621144 9 N 2.596559 7.624402 4.730261 4.191070 4.235416 10 N 9.324325 14.572516 11.555868 11.686223 11.591435 11 C 7.251181 5.110056 4.642766 4.574249 5.106138 12 C 5.598220 5.280072 4.839557 3.007007 3.667634 13 C 4.273582 5.769325 2.962028 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408634 1.950346 15 C 4.515061 3.609878 2.357350 2.456711 2.515620 16 C 5.021626 2.342412 3.625211 2.776889 2.478477 17 C 6.308378 1.345883 4.084861 4.159593 3.808994 18 C 7.042495 2.369018 3.624460 5.046845 4.811230 19 C 6.698345 3.614244 2.370423 4.869083 4.825962 20 C 5.531783 4.065520 1.370758 3.753574 3.869401 21 C 2.805792 5.808299 2.856881 2.389977 2.684933 22 C 1.767684 6.648090 4.167697 2.855954 2.967693 23 C 1.683940 8.378167 6.582271 4.419306 4.346302 24 C 2.555932 8.518775 6.050613 4.884166 4.850334 25 C 3.983919 9.739921 7.053200 6.339976 6.281831 26 C 4.668498 10.807990 8.402869 7.281489 7.189829 27 C 6.043543 11.980100 9.415935 8.618155 8.518558 28 C 6.746620 12.188974 9.271736 9.107838 9.025411 29 C 6.300378 11.259202 8.072053 8.381724 8.327967 30 C 4.995661 10.007305 6.871799 7.002018 6.964624 31 C 8.168895 13.495462 10.515167 10.530642 10.440652 32 H 8.279961 5.354385 5.189012 5.585651 6.052752 33 H 5.063366 5.665237 5.461221 2.689059 3.346024 34 H 4.731057 2.552091 4.517681 2.432074 1.978185 35 H 8.028242 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142713 7.646037 5.189883 5.071797 38 H 4.376776 10.838686 8.782632 7.122116 7.016981 39 H 6.727282 12.830899 10.437952 9.398327 9.282540 40 H 7.132944 11.617368 8.206398 9.012354 8.971451 41 H 4.948443 9.342718 5.934938 6.573761 6.569012 42 H 4.906927 6.217463 2.327462 3.293060 4.057093 43 H 3.944130 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970966 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799755 14.336607 13 C 3.584748 2.424092 1.438577 4.690169 12.118505 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621744 12.013105 16 C 4.128959 3.707501 3.435530 5.555870 12.865210 17 C 4.739476 4.269672 4.386699 6.596366 13.653340 18 C 5.442745 4.455820 4.869030 6.835580 13.626784 19 C 5.496149 3.992868 4.448829 6.124675 12.862966 20 C 4.920892 3.306763 3.458128 5.023966 12.074677 21 C 5.697209 4.539466 3.750746 2.372510 9.903793 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483335 7.956756 6.840791 2.298984 7.750850 24 C 8.862137 7.982521 7.015905 1.337236 6.839945 25 C 10.280803 9.280531 8.375349 2.432201 5.372172 26 C 11.296736 10.455783 9.466794 3.707313 4.818527 27 C 12.609023 11.668517 10.729081 4.845613 3.498969 28 C 12.992476 11.834469 11.018374 5.045460 2.586909 29 C 12.126353 10.815534 10.102161 4.204043 3.501724 30 C 10.758553 9.499745 8.753989 2.822806 4.819816 31 C 14.394060 13.180927 12.398160 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314732 33 H 2.145550 3.227011 2.126848 6.626834 14.082097 34 H 3.977158 4.111130 3.583502 5.762958 13.094667 35 H 6.245294 5.346590 5.871732 7.753987 14.288324 36 H 6.177095 4.664122 4.143041 2.547604 9.700062 37 H 9.221228 8.864562 7.693169 3.331043 7.686491 38 H 11.161213 10.527291 9.446380 4.062428 5.616076 39 H 13.418406 12.578639 11.588907 5.805577 3.479034 40 H 12.606877 11.148145 10.544999 4.840408 3.483190 41 H 10.143005 8.741466 8.103961 2.459253 5.636616 42 H 4.201460 2.488775 2.046042 4.767823 11.960936 43 H 4.001980 3.235300 2.078205 4.646494 11.917000 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706990 3.553291 2.558529 1.394249 17 C 4.464842 4.654803 4.681796 3.822807 2.388312 18 C 4.829429 5.421920 5.065573 4.349001 2.789473 19 C 4.705824 5.310036 4.400141 3.843200 2.413313 20 C 4.257867 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609422 2.504910 1.470089 2.418536 22 C 6.775696 5.522048 3.585308 2.558310 3.597329 23 C 8.810225 7.226373 5.645938 4.717364 5.816125 24 C 8.980096 7.635352 5.698169 4.777196 5.733535 25 C 10.333737 9.060110 7.016695 6.142638 7.003921 26 C 11.459234 10.042826 8.131856 7.273151 8.208384 27 C 12.714982 11.361650 9.365693 8.529209 9.400264 28 C 12.954631 11.784582 9.624469 8.810890 9.551335 29 C 11.976518 10.966117 8.708470 7.909772 8.544231 30 C 10.638506 9.595860 7.369716 6.539949 7.217710 31 C 14.323017 13.191638 10.995854 10.203600 10.903062 32 H 1.077182 3.124939 4.439164 5.192284 4.710314 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270104 3.491405 3.787466 2.786791 2.173575 35 H 5.594876 6.364034 6.135845 5.428995 3.869163 36 H 5.832934 5.199586 2.906644 2.184959 2.662871 37 H 9.652971 7.958315 6.555198 5.661019 6.775028 38 H 11.450496 9.888722 8.170392 7.317119 8.344230 39 H 13.592623 12.154205 10.243040 9.413918 10.328693 40 H 12.348769 11.493768 9.159886 8.402480 8.915605 41 H 9.914934 9.036214 6.734848 5.929259 6.484228 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672920 4.970162 4.255710 2.982605 22 C 4.477658 5.648433 6.065568 5.463700 4.270986 23 C 6.409066 7.601729 8.196466 7.757484 6.631766 24 C 6.519625 7.605293 7.969094 7.362836 6.276770 25 C 7.820443 8.817036 9.060651 8.394186 7.386407 26 C 8.935013 9.967867 10.305227 9.708637 8.692775 27 C 10.156701 11.126667 11.373078 10.732995 9.773905 28 C 10.394769 11.263637 11.339573 10.606144 9.728410 29 C 9.460374 10.265137 10.226474 9.421729 8.585557 30 C 8.139182 9.001244 9.030704 8.243695 7.338585 31 C 11.752278 12.573113 12.587745 11.835161 11.010177 32 H 4.711198 4.820895 5.014514 4.970341 4.786033 33 H 4.038455 5.139225 6.064689 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844019 3.893364 2.680818 37 H 7.262560 8.460763 9.133942 8.766013 7.656204 38 H 8.974793 10.075862 10.551247 10.042970 8.984571 39 H 11.033684 12.027625 12.334363 11.736901 10.766967 40 H 9.877121 10.584392 10.405812 9.537267 8.792073 41 H 7.477813 8.271776 8.187984 7.327407 6.460655 42 H 4.063709 5.011430 5.099784 4.184248 2.939017 43 H 4.395956 5.620863 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719320 3.011774 2.500730 1.397178 27 C 7.205017 5.973160 4.392905 3.766477 2.413976 28 C 7.397023 6.315748 5.203007 4.253064 2.785264 29 C 6.454876 5.534887 4.956618 3.746843 2.414286 30 C 5.092365 4.154118 3.784285 2.471717 1.397916 31 C 8.775004 7.728047 6.605790 5.681092 4.213312 32 H 6.493450 7.732352 9.825941 9.944631 11.274392 33 H 4.644019 5.315296 6.714489 7.299642 8.749060 34 H 3.870529 4.583442 6.219690 6.559721 7.924874 35 H 6.000106 7.053453 9.130948 8.871193 9.900862 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478534 1.077196 2.227838 2.931297 38 H 6.191054 4.831545 2.704729 2.735678 2.158688 39 H 8.137435 6.859311 5.045370 4.639825 3.394118 40 H 6.934149 6.174694 5.898709 4.612131 3.394926 41 H 4.461767 3.764197 4.055200 2.659209 2.141463 42 H 2.690030 3.883690 6.084167 5.897229 7.090287 43 H 2.824692 3.557197 5.283774 5.475857 6.797073 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422923 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447207 3.708840 32 H 12.433712 13.669895 13.855808 12.831338 11.510478 33 H 9.619315 10.968805 11.509260 10.800010 9.427963 34 H 8.924521 10.201556 10.579953 9.758801 8.417821 35 H 11.140953 12.162589 12.076057 10.946875 9.806302 36 H 6.237847 7.306338 7.293498 6.203940 4.908269 37 H 2.876027 4.206239 5.250979 5.289530 4.302838 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288242 9.436572 9.547714 8.533199 7.248822 43 H 7.799614 9.052621 9.415956 8.609918 7.284271 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928815 4.153570 0.000000 34 H 11.964320 4.994228 3.572080 0.000000 35 H 13.280466 5.614158 7.027091 4.251232 0.000000 36 H 8.608950 6.639789 5.408614 4.507400 5.821526 37 H 6.581286 10.686171 7.341756 6.964652 10.052449 38 H 4.567735 12.459296 9.360146 8.835101 11.415529 39 H 2.664615 14.568430 11.695916 11.010579 13.124780 40 H 2.667203 13.149471 11.415260 10.275598 11.068294 41 H 4.584696 10.739293 8.978299 7.870157 8.950797 42 H 10.869887 4.577122 3.827890 4.524859 6.133986 43 H 10.791524 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589917 2.204806 0.000000 39 H 8.304154 4.648185 2.447511 0.000000 40 H 6.526453 6.310847 4.945001 4.290606 0.000000 41 H 4.100051 4.783140 4.286676 4.943769 2.473745 42 H 2.673122 7.055218 8.455062 10.365382 8.872118 43 H 3.378780 6.106330 7.748903 9.869348 9.142157 41 42 43 41 H 0.000000 42 H 6.512711 0.000000 43 H 6.771144 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356216 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709142952 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357021039 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2879 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2963 851. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000541 -0.000000139 -0.000000349 2 9 -0.000001730 0.000001591 0.000000697 3 9 0.000000246 -0.000000022 0.000000076 4 8 -0.000001137 0.000000033 -0.000000417 5 1 -0.000001233 0.000000375 -0.000000159 6 7 -0.000002122 -0.000000210 -0.000000995 7 7 -0.000001100 -0.000000330 -0.000000716 8 7 -0.000001167 -0.000000426 -0.000000810 9 7 0.000000604 -0.000000165 0.000000085 10 7 0.000003295 -0.000000418 0.000000917 11 6 -0.000001659 -0.000000204 -0.000000828 12 6 -0.000001789 -0.000000339 -0.000000992 13 6 -0.000000650 -0.000000527 -0.000000710 14 6 -0.000000639 -0.000000069 -0.000000263 15 6 -0.000000675 0.000000428 0.000000079 16 6 -0.000001215 0.000000805 0.000000215 17 6 -0.000001227 0.000001205 0.000000551 18 6 -0.000000739 0.000001194 0.000000752 19 6 -0.000000242 0.000000770 0.000000596 20 6 -0.000000204 0.000000430 0.000000269 21 6 -0.000000039 -0.000000120 -0.000000102 22 6 0.000000069 -0.000000117 -0.000000107 23 6 0.000000009 -0.000000207 -0.000000153 24 6 0.000000582 -0.000000203 0.000000044 25 6 0.000001179 -0.000000257 0.000000242 26 6 0.000001186 -0.000000329 0.000000175 27 6 0.000001745 -0.000000378 0.000000350 28 6 0.000002273 -0.000000343 0.000000582 29 6 0.000002254 -0.000000266 0.000000639 30 6 0.000001714 -0.000000225 0.000000472 31 6 0.000002825 -0.000000371 0.000000802 32 1 -0.000001767 -0.000000115 -0.000000789 33 1 -0.000001962 -0.000000384 -0.000001090 34 1 -0.000001581 0.000000821 0.000000092 35 1 -0.000000769 0.000001546 0.000001032 36 1 0.000000373 -0.000000127 0.000000033 37 1 -0.000000111 -0.000000237 -0.000000230 38 1 0.000000779 -0.000000366 -0.000000014 39 1 0.000001742 -0.000000432 0.000000310 40 1 0.000002677 -0.000000240 0.000000836 41 1 0.000001695 -0.000000169 0.000000514 42 1 -0.000000239 -0.000000646 -0.000000652 43 1 -0.000000707 -0.000000819 -0.000000983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003295 RMS 0.000000946 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 0.000000010 Search for a local minimum. Step number 190 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= 1.41D-11 DEPred=-2.42D-12 R=-5.84D+00 Trust test=-5.84D+00 RLast= 6.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-2.79990635D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002231 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 -0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 -0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 0.00000 0.00000 2.91887 R19 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 -0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 -0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 -0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 -0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 -0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 -0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 -0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 -0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 -0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 -0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 -0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 -0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13431 D5 -2.85223 0.00000 0.00000 0.00000 0.00000 -2.85223 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09301 D46 -3.03093 0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90183 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 -0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00000 0.00000 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07770 0.00000 0.00000 0.00004 0.00004 -3.07766 D80 0.06458 0.00000 0.00000 0.00003 0.00003 0.06461 D81 0.07531 0.00000 0.00000 0.00004 0.00004 0.07535 D82 -3.06560 0.00000 0.00000 0.00004 0.00004 -3.06557 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.156894D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233966 5.336064 7.763113 2 9 0 -0.209398 7.358286 1.454099 3 9 0 3.029557 10.099841 4.840815 4 8 0 2.783125 5.893664 5.091162 5 1 0 1.838038 5.707574 5.036010 6 7 0 4.851964 6.240107 1.504169 7 7 0 4.808767 8.241230 2.550052 8 7 0 4.710838 7.232900 3.444444 9 7 0 1.916308 7.709221 8.767770 10 7 0 -0.156711 9.187807 15.911227 11 6 0 4.895027 7.593324 1.406766 12 6 0 4.725916 6.052018 2.801496 13 6 0 4.463369 7.507976 4.834623 14 6 0 2.973941 7.286568 5.178664 15 6 0 2.074390 8.054482 4.161651 16 6 0 1.282075 7.344789 3.260261 17 6 0 0.549358 8.050814 2.323637 18 6 0 0.525409 9.443974 2.303929 19 6 0 1.347048 10.131593 3.171366 20 6 0 2.119887 9.440133 4.055791 21 6 0 2.621983 7.813804 6.505053 22 6 0 2.249853 7.098283 7.625130 23 6 0 1.780202 5.496557 9.376803 24 6 0 1.658574 6.838349 9.749277 25 6 0 1.271825 7.320941 11.080665 26 6 0 1.069424 6.441031 12.146919 27 6 0 0.701843 6.917131 13.391366 28 6 0 0.532261 8.290731 13.584712 29 6 0 0.734574 9.179568 12.524840 30 6 0 1.101596 8.693339 11.284912 31 6 0 0.152073 8.786245 14.868941 32 1 0 4.999126 8.114553 0.469854 33 1 0 4.645932 5.110875 3.316839 34 1 0 1.267080 6.266252 3.226285 35 1 0 -0.180082 9.936463 1.642539 36 1 0 2.637969 8.887359 6.627331 37 1 0 1.614050 4.623523 9.985536 38 1 0 1.201948 5.376803 12.016281 39 1 0 0.547066 6.233943 14.213268 40 1 0 0.602732 10.240433 12.678915 41 1 0 1.259837 9.370014 10.458555 42 1 0 4.745252 8.537390 5.020327 43 1 0 5.057009 6.840054 5.455607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061379 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780624 4.443751 4.555198 0.964812 0.000000 6 N 6.844383 5.183649 5.417741 4.155314 4.673461 7 N 6.499661 5.211783 3.444940 4.008931 4.628675 8 N 5.327643 5.309042 3.604984 2.867283 3.621144 9 N 2.596559 7.624406 4.730260 4.191070 4.235417 10 N 9.324324 14.572525 11.555870 11.686223 11.591436 11 C 7.251180 5.110053 4.642768 4.574248 5.106138 12 C 5.598218 5.280070 4.839558 3.007006 3.667633 13 C 4.273581 5.769324 2.962029 2.344149 3.189729 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515063 3.609878 2.357350 2.456711 2.515620 16 C 5.021628 2.342412 3.625211 2.776889 2.478478 17 C 6.308382 1.345883 4.084861 4.159593 3.808994 18 C 7.042498 2.369018 3.624460 5.046846 4.811231 19 C 6.698347 3.614244 2.370423 4.869083 4.825962 20 C 5.531784 4.065521 1.370758 3.753574 3.869401 21 C 2.805791 5.808300 2.856881 2.389977 2.684933 22 C 1.767684 6.648093 4.167697 2.855954 2.967694 23 C 1.683940 8.378173 6.582271 4.419305 4.346304 24 C 2.555932 8.518781 6.050613 4.884166 4.850335 25 C 3.983919 9.739928 7.053200 6.339976 6.281832 26 C 4.668497 10.808013 8.402866 7.281489 7.189837 27 C 6.043542 11.980121 9.415934 8.618155 8.518564 28 C 6.746620 12.188982 9.271737 9.107837 9.025412 29 C 6.300377 11.259195 8.072056 8.381724 8.327962 30 C 4.995661 10.007295 6.871802 7.002018 6.964619 31 C 8.168894 13.495470 10.515168 10.530642 10.440653 32 H 8.279960 5.354382 5.189015 5.585651 6.052752 33 H 5.063363 5.665235 5.461222 2.689058 3.346023 34 H 4.731060 2.552091 4.517681 2.432074 1.978186 35 H 8.028246 2.585220 4.534033 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142719 7.646036 5.189884 5.071800 38 H 4.376775 10.838720 8.782628 7.122116 7.016994 39 H 6.727282 12.830930 10.437950 9.398328 9.282550 40 H 7.132943 11.617350 8.206403 9.012353 8.971443 41 H 4.948443 9.342693 5.934943 6.573759 6.569001 42 H 4.906926 6.217462 2.327463 3.293061 4.057093 43 H 3.944127 6.634431 3.887768 2.489783 3.438074 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799754 14.336606 13 C 3.584748 2.424092 1.438577 4.690167 12.118504 14 C 4.257224 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621745 12.013108 16 C 4.128957 3.707500 3.435529 5.555873 12.865215 17 C 4.739474 4.269671 4.386698 6.596370 13.653347 18 C 5.442744 4.455819 4.869029 6.835584 13.626792 19 C 5.496148 3.992868 4.448829 6.124678 12.862973 20 C 4.920893 3.306764 3.458129 5.023968 12.074682 21 C 5.697208 4.539466 3.750746 2.372510 9.903793 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483333 7.956755 6.840789 2.298984 7.750849 24 C 8.862135 7.982520 7.015903 1.337236 6.839944 25 C 10.280801 9.280530 8.375347 2.432201 5.372172 26 C 11.296730 10.455776 9.466785 3.707312 4.818527 27 C 12.609017 11.668510 10.729072 4.845613 3.498969 28 C 12.992475 11.834469 11.018373 5.045460 2.586909 29 C 12.126357 10.815541 10.102167 4.204044 3.501724 30 C 10.758557 9.499752 8.753996 2.822808 4.819816 31 C 14.394059 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314733 33 H 2.145550 3.227011 2.126848 6.626832 14.082094 34 H 3.977155 4.111129 3.583501 5.762961 13.094672 35 H 6.245292 5.346588 5.871731 7.753992 14.288335 36 H 6.177095 4.664123 4.143041 2.547604 9.700063 37 H 9.221227 8.864561 7.693168 3.331043 7.686488 38 H 11.161201 10.527277 9.446364 4.062426 5.616076 39 H 13.418397 12.578628 11.588895 5.805576 3.479034 40 H 12.606884 11.148157 10.545011 4.840410 3.483190 41 H 10.143013 8.741480 8.103975 2.459256 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960936 43 H 4.001980 3.235300 2.078205 4.646491 11.916997 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541412 1.559871 0.000000 16 C 4.068247 3.706988 3.553290 2.558529 1.394249 17 C 4.464840 4.654801 4.681795 3.822807 2.388312 18 C 4.829428 5.421918 5.065572 4.349001 2.789473 19 C 4.705824 5.310036 4.400141 3.843200 2.413313 20 C 4.257868 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504909 1.470089 2.418536 22 C 6.775696 5.522047 3.585307 2.558310 3.597331 23 C 8.810224 7.226370 5.645936 4.717364 5.816127 24 C 8.980095 7.635350 5.698166 4.777196 5.733537 25 C 10.333736 9.060108 7.016693 6.142638 7.003924 26 C 11.459227 10.042818 8.131845 7.273149 8.208391 27 C 12.714977 11.361643 9.365683 8.529208 9.400270 28 C 12.954631 11.784580 9.624468 8.810891 9.551338 29 C 11.976523 10.966121 8.708477 7.909774 8.544229 30 C 10.638511 9.595865 7.369724 6.539950 7.217708 31 C 14.323017 13.191636 10.995853 10.203600 10.903066 32 H 1.077182 3.124939 4.439164 5.192285 4.710314 33 H 3.142129 1.075976 2.843078 3.315959 3.998920 34 H 4.270102 3.491402 3.787465 2.786791 2.173575 35 H 5.594874 6.364032 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906644 2.184959 2.662871 37 H 9.652970 7.958313 6.555196 5.661019 6.775030 38 H 11.450485 9.888707 8.170372 7.317115 8.344239 39 H 13.592614 12.154194 10.243026 9.413916 10.328702 40 H 12.348778 11.493776 9.159900 8.402483 8.915601 41 H 9.914944 9.036224 6.734865 5.929262 6.484220 42 H 3.737849 3.331765 1.083346 2.174205 2.846757 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541752 4.672921 4.970163 4.255711 2.982605 22 C 4.477660 5.648436 6.065571 5.463702 4.270988 23 C 6.409070 7.601734 8.196471 7.757488 6.631768 24 C 6.519629 7.605298 7.969100 7.362840 6.276772 25 C 7.820448 8.817042 9.060657 8.394190 7.386410 26 C 8.935026 9.967886 10.305245 9.708649 8.692781 27 C 10.156714 11.126684 11.373096 10.733007 9.773911 28 C 10.394774 11.263643 11.339580 10.606150 9.728413 29 C 9.460370 10.265132 10.226470 9.421727 8.585557 30 C 8.139176 9.001236 9.030698 8.243691 7.338584 31 C 11.752283 12.573120 12.587753 11.835167 11.010181 32 H 4.711196 4.820893 5.014513 4.970341 4.786034 33 H 4.038453 5.139223 6.064688 6.009276 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844021 3.893364 2.680818 37 H 7.262564 8.460768 9.133946 8.766016 7.656206 38 H 8.974813 10.075890 10.551273 10.042987 8.984579 39 H 11.033702 12.027650 12.334388 11.736918 10.766976 40 H 9.877110 10.584378 10.405799 9.537261 8.792071 41 H 7.477798 8.271756 8.187965 7.327395 6.460649 42 H 4.063708 5.011429 5.099783 4.184247 2.939016 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010457 4.719319 3.011774 2.500729 1.397178 27 C 7.205016 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203006 4.253064 2.785264 29 C 6.454879 5.534888 4.956617 3.746843 2.414286 30 C 5.092367 4.154119 3.784283 2.471717 1.397916 31 C 8.775005 7.728047 6.605788 5.681092 4.213312 32 H 6.493450 7.732352 9.825940 9.944630 11.274392 33 H 4.644018 5.315294 6.714486 7.299640 8.749057 34 H 3.870530 4.583444 6.219694 6.559725 7.924878 35 H 6.000108 7.053456 9.130954 8.871199 9.900870 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931295 38 H 6.191050 4.831543 2.704730 2.735678 2.158687 39 H 8.137433 6.859310 5.045370 4.639825 3.394118 40 H 6.934153 6.174696 5.898707 4.612131 3.394926 41 H 4.461771 3.764199 4.055199 2.659209 2.141463 42 H 2.690030 3.883689 6.084165 5.897227 7.090285 43 H 2.824691 3.557195 5.283770 5.475853 6.797069 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381501 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433707 13.669891 13.855808 12.831343 11.510483 33 H 9.619306 10.968796 11.509257 10.800013 9.427967 34 H 8.924535 10.201569 10.579957 9.758796 8.417815 35 H 11.140975 12.162610 12.076066 10.946870 9.806295 36 H 6.237845 7.306336 7.293499 6.203944 4.908273 37 H 2.876026 4.206238 5.250976 5.289527 4.302835 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288229 9.436561 9.547713 8.533209 7.248832 43 H 7.799597 9.052606 9.415952 8.609926 7.284281 31 32 33 34 35 31 C 0.000000 32 H 15.207853 0.000000 33 H 12.928812 4.153570 0.000000 34 H 11.964324 4.994227 3.572077 0.000000 35 H 13.280476 5.614155 7.027089 4.251232 0.000000 36 H 8.608951 6.639790 5.408614 4.507400 5.821528 37 H 6.581283 10.686170 7.341754 6.964656 10.052455 38 H 4.567735 12.459286 9.360130 8.835123 11.415561 39 H 2.664615 14.568423 11.695903 11.010598 13.124810 40 H 2.667203 13.149480 11.415267 10.275587 11.068279 41 H 4.584696 10.739302 8.978308 7.870141 8.950775 42 H 10.869886 4.577122 3.827890 4.524858 6.133985 43 H 10.791521 5.146400 2.780894 4.434263 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589912 2.204809 0.000000 39 H 8.304151 4.648185 2.447511 0.000000 40 H 6.526459 6.310843 4.945002 4.290606 0.000000 41 H 4.100059 4.783136 4.286676 4.943769 2.473746 42 H 2.673122 7.055217 8.455039 10.365365 8.872136 43 H 3.378779 6.106327 7.748874 9.869325 9.142174 41 42 43 41 H 0.000000 42 H 6.512734 0.000000 43 H 6.771167 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356219 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708480120 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356358198 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 1.56D-15 for 2126 1829. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 1722 545. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000523 -0.000000135 -0.000000316 2 9 -0.000001741 0.000001570 0.000000678 3 9 0.000000260 -0.000000029 0.000000081 4 8 -0.000001158 0.000000030 -0.000000426 5 1 -0.000001228 0.000000366 -0.000000155 6 7 -0.000002104 -0.000000194 -0.000001011 7 7 -0.000001085 -0.000000334 -0.000000707 8 7 -0.000001184 -0.000000417 -0.000000841 9 7 0.000000610 -0.000000163 0.000000088 10 7 0.000003290 -0.000000414 0.000000926 11 6 -0.000001678 -0.000000221 -0.000000831 12 6 -0.000001786 -0.000000338 -0.000000970 13 6 -0.000000662 -0.000000528 -0.000000701 14 6 -0.000000627 -0.000000012 -0.000000329 15 6 -0.000000657 0.000000352 0.000000119 16 6 -0.000001175 0.000000814 0.000000245 17 6 -0.000001225 0.000001199 0.000000562 18 6 -0.000000749 0.000001213 0.000000749 19 6 -0.000000252 0.000000831 0.000000582 20 6 -0.000000212 0.000000401 0.000000272 21 6 -0.000000055 -0.000000080 -0.000000107 22 6 0.000000020 -0.000000155 -0.000000077 23 6 0.000000015 -0.000000205 -0.000000186 24 6 0.000000617 -0.000000214 0.000000058 25 6 0.000001161 -0.000000253 0.000000224 26 6 0.000001184 -0.000000338 0.000000181 27 6 0.000001714 -0.000000368 0.000000354 28 6 0.000002268 -0.000000335 0.000000602 29 6 0.000002271 -0.000000268 0.000000665 30 6 0.000001717 -0.000000223 0.000000472 31 6 0.000002846 -0.000000391 0.000000748 32 1 -0.000001769 -0.000000116 -0.000000786 33 1 -0.000001959 -0.000000380 -0.000001096 34 1 -0.000001582 0.000000818 0.000000092 35 1 -0.000000771 0.000001543 0.000001037 36 1 0.000000366 -0.000000133 0.000000035 37 1 -0.000000110 -0.000000223 -0.000000247 38 1 0.000000761 -0.000000356 -0.000000008 39 1 0.000001736 -0.000000431 0.000000299 40 1 0.000002687 -0.000000241 0.000000835 41 1 0.000001710 -0.000000167 0.000000522 42 1 -0.000000239 -0.000000654 -0.000000656 43 1 -0.000000704 -0.000000819 -0.000000978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003290 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000053 RMS 0.000000010 Search for a local minimum. Step number 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= 3.18D-12 DEPred=-3.16D-12 R=-1.01D+00 Trust test=-1.01D+00 RLast= 7.29D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-2.62861535D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002122 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 -0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91887 -0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 -0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 -0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 -0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 -0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85223 -0.00000 0.00000 -0.00000 -0.00000 -2.85223 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09301 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90183 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00000 -0.00000 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07766 -0.00000 0.00000 -0.00003 -0.00003 -3.07769 D80 0.06461 -0.00000 0.00000 -0.00003 -0.00003 0.06458 D81 0.07535 -0.00000 0.00000 -0.00004 -0.00004 0.07531 D82 -3.06557 -0.00000 0.00000 -0.00003 -0.00003 -3.06560 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00000 -0.00000 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 -0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 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=-2.868281D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233979 5.336064 7.763115 2 9 0 -0.209403 7.358270 1.454106 3 9 0 3.029549 10.099841 4.840812 4 8 0 2.783135 5.893664 5.091164 5 1 0 1.838048 5.707569 5.036013 6 7 0 4.851967 6.240115 1.504167 7 7 0 4.808762 8.241239 2.550049 8 7 0 4.710840 7.232908 3.444442 9 7 0 1.916310 7.709220 8.767770 10 7 0 -0.156716 9.187810 15.911224 11 6 0 4.895024 7.593332 1.406764 12 6 0 4.725922 6.052026 2.801494 13 6 0 4.463371 7.507984 4.834621 14 6 0 2.973945 7.286569 5.178664 15 6 0 2.074389 8.054478 4.161653 16 6 0 1.282075 7.344781 3.260265 17 6 0 0.549352 8.050802 2.323642 18 6 0 0.525396 9.443961 2.303933 19 6 0 1.347035 10.131585 3.171368 20 6 0 2.119879 9.440129 4.055791 21 6 0 2.621985 7.813804 6.505054 22 6 0 2.249859 7.098283 7.625130 23 6 0 1.780212 5.496556 9.376804 24 6 0 1.658578 6.838349 9.749277 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069388 6.441028 12.146909 27 6 0 0.701804 6.917129 13.391355 28 6 0 0.532259 8.290732 13.584710 29 6 0 0.734609 9.179572 12.524848 30 6 0 1.101633 8.693341 11.284920 31 6 0 0.152069 8.786247 14.868938 32 1 0 4.999119 8.114561 0.469851 33 1 0 4.645944 5.110883 3.316837 34 1 0 1.267084 6.266243 3.226289 35 1 0 -0.180099 9.936447 1.642545 36 1 0 2.637967 8.887359 6.627330 37 1 0 1.614065 4.623521 9.985538 38 1 0 1.201880 5.376798 12.016265 39 1 0 0.546998 6.233939 14.213250 40 1 0 0.602796 10.240439 12.678929 41 1 0 1.259902 9.370019 10.458570 42 1 0 4.745250 8.537399 5.020324 43 1 0 5.057015 6.840064 5.455604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061375 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443751 4.555198 0.964812 0.000000 6 N 6.844385 5.183652 5.417739 4.155315 4.673462 7 N 6.499662 5.211785 3.444938 4.008931 4.628675 8 N 5.327644 5.309043 3.604982 2.867283 3.621144 9 N 2.596559 7.624402 4.730261 4.191070 4.235416 10 N 9.324325 14.572516 11.555868 11.686223 11.591435 11 C 7.251181 5.110056 4.642766 4.574249 5.106138 12 C 5.598220 5.280072 4.839557 3.007007 3.667634 13 C 4.273582 5.769325 2.962028 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408634 1.950346 15 C 4.515061 3.609878 2.357350 2.456711 2.515620 16 C 5.021626 2.342412 3.625211 2.776889 2.478477 17 C 6.308379 1.345883 4.084861 4.159593 3.808994 18 C 7.042495 2.369018 3.624460 5.046845 4.811230 19 C 6.698346 3.614244 2.370423 4.869083 4.825962 20 C 5.531783 4.065520 1.370758 3.753574 3.869401 21 C 2.805791 5.808299 2.856881 2.389977 2.684933 22 C 1.767684 6.648090 4.167697 2.855954 2.967693 23 C 1.683940 8.378167 6.582271 4.419306 4.346302 24 C 2.555932 8.518775 6.050613 4.884166 4.850334 25 C 3.983919 9.739921 7.053200 6.339976 6.281830 26 C 4.668498 10.807991 8.402868 7.281489 7.189830 27 C 6.043543 11.980101 9.415935 8.618155 8.518558 28 C 6.746620 12.188974 9.271736 9.107838 9.025411 29 C 6.300378 11.259201 8.072053 8.381724 8.327966 30 C 4.995661 10.007304 6.871799 7.002018 6.964624 31 C 8.168895 13.495462 10.515167 10.530642 10.440652 32 H 8.279961 5.354385 5.189012 5.585651 6.052752 33 H 5.063365 5.665237 5.461221 2.689059 3.346024 34 H 4.731058 2.552091 4.517681 2.432074 1.978185 35 H 8.028242 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142714 7.646037 5.189883 5.071798 38 H 4.376776 10.838687 8.782632 7.122116 7.016982 39 H 6.727282 12.830901 10.437952 9.398327 9.282541 40 H 7.132944 11.617367 8.206398 9.012354 8.971451 41 H 4.948443 9.342716 5.934938 6.573760 6.569011 42 H 4.906927 6.217463 2.327462 3.293060 4.057093 43 H 3.944129 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799755 14.336607 13 C 3.584748 2.424092 1.438577 4.690168 12.118505 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621744 12.013105 16 C 4.128959 3.707501 3.435530 5.555870 12.865210 17 C 4.739476 4.269672 4.386699 6.596366 13.653340 18 C 5.442745 4.455820 4.869030 6.835580 13.626784 19 C 5.496149 3.992868 4.448829 6.124675 12.862966 20 C 4.920892 3.306764 3.458128 5.023966 12.074677 21 C 5.697209 4.539466 3.750746 2.372510 9.903793 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483335 7.956756 6.840791 2.298984 7.750850 24 C 8.862137 7.982521 7.015905 1.337236 6.839945 25 C 10.280803 9.280531 8.375348 2.432201 5.372172 26 C 11.296736 10.455783 9.466794 3.707313 4.818527 27 C 12.609022 11.668516 10.729080 4.845613 3.498969 28 C 12.992476 11.834469 11.018374 5.045460 2.586909 29 C 12.126353 10.815534 10.102162 4.204043 3.501724 30 C 10.758553 9.499746 8.753990 2.822806 4.819816 31 C 14.394060 13.180927 12.398160 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314732 33 H 2.145550 3.227011 2.126848 6.626834 14.082097 34 H 3.977157 4.111130 3.583502 5.762958 13.094667 35 H 6.245295 5.346590 5.871732 7.753987 14.288324 36 H 6.177095 4.664122 4.143041 2.547604 9.700062 37 H 9.221228 8.864562 7.693169 3.331043 7.686491 38 H 11.161212 10.527290 9.446379 4.062428 5.616076 39 H 13.418405 12.578638 11.588906 5.805577 3.479034 40 H 12.606878 11.148146 10.545000 4.840408 3.483190 41 H 10.143006 8.741467 8.103962 2.459253 5.636616 42 H 4.201460 2.488775 2.046042 4.767823 11.960936 43 H 4.001980 3.235301 2.078205 4.646494 11.917000 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706990 3.553291 2.558529 1.394249 17 C 4.464842 4.654803 4.681796 3.822807 2.388312 18 C 4.829429 5.421920 5.065573 4.349001 2.789473 19 C 4.705824 5.310037 4.400141 3.843200 2.413313 20 C 4.257867 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609422 2.504910 1.470089 2.418536 22 C 6.775696 5.522048 3.585308 2.558310 3.597329 23 C 8.810225 7.226372 5.645938 4.717364 5.816125 24 C 8.980096 7.635352 5.698168 4.777196 5.733535 25 C 10.333737 9.060110 7.016695 6.142638 7.003921 26 C 11.459233 10.042826 8.131856 7.273151 8.208384 27 C 12.714982 11.361650 9.365692 8.529209 9.400264 28 C 12.954631 11.784582 9.624469 8.810890 9.551335 29 C 11.976518 10.966117 8.708470 7.909772 8.544230 30 C 10.638506 9.595860 7.369716 6.539949 7.217710 31 C 14.323017 13.191638 10.995854 10.203600 10.903062 32 H 1.077182 3.124939 4.439164 5.192284 4.710314 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270104 3.491405 3.787466 2.786791 2.173575 35 H 5.594877 6.364034 6.135845 5.428995 3.869163 36 H 5.832934 5.199586 2.906645 2.184959 2.662870 37 H 9.652970 7.958314 6.555198 5.661019 6.775028 38 H 11.450495 9.888721 8.170391 7.317119 8.344230 39 H 13.592622 12.154204 10.243040 9.413918 10.328693 40 H 12.348770 11.493768 9.159887 8.402481 8.915605 41 H 9.914934 9.036215 6.734849 5.929259 6.484227 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672920 4.970162 4.255710 2.982605 22 C 4.477658 5.648433 6.065568 5.463700 4.270986 23 C 6.409066 7.601729 8.196467 7.757484 6.631766 24 C 6.519625 7.605293 7.969094 7.362836 6.276771 25 C 7.820443 8.817036 9.060651 8.394186 7.386407 26 C 8.935013 9.967868 10.305227 9.708637 8.692775 27 C 10.156702 11.126667 11.373079 10.732995 9.773905 28 C 10.394769 11.263637 11.339573 10.606144 9.728410 29 C 9.460374 10.265137 10.226473 9.421729 8.585557 30 C 8.139181 9.001243 9.030703 8.243694 7.338585 31 C 11.752278 12.573113 12.587745 11.835161 11.010177 32 H 4.711198 4.820895 5.014514 4.970342 4.786033 33 H 4.038455 5.139225 6.064689 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893363 2.680818 37 H 7.262560 8.460764 9.133942 8.766013 7.656204 38 H 8.974794 10.075864 10.551248 10.042971 8.984572 39 H 11.033685 12.027626 12.334364 11.736902 10.766968 40 H 9.877120 10.584391 10.405811 9.537267 8.792073 41 H 7.477812 8.271775 8.187983 7.327406 6.460654 42 H 4.063709 5.011430 5.099784 4.184248 2.939017 43 H 4.395956 5.620863 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010458 4.719320 3.011774 2.500730 1.397178 27 C 7.205017 5.973160 4.392905 3.766477 2.413976 28 C 7.397023 6.315748 5.203007 4.253064 2.785264 29 C 6.454876 5.534887 4.956618 3.746843 2.414286 30 C 5.092365 4.154118 3.784285 2.471717 1.397916 31 C 8.775004 7.728047 6.605790 5.681092 4.213312 32 H 6.493450 7.732352 9.825941 9.944631 11.274392 33 H 4.644019 5.315296 6.714489 7.299642 8.749060 34 H 3.870529 4.583442 6.219690 6.559721 7.924874 35 H 6.000106 7.053453 9.130948 8.871193 9.900862 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478534 1.077196 2.227838 2.931297 38 H 6.191054 4.831545 2.704730 2.735678 2.158688 39 H 8.137435 6.859311 5.045370 4.639825 3.394118 40 H 6.934149 6.174694 5.898709 4.612131 3.394926 41 H 4.461767 3.764197 4.055200 2.659209 2.141463 42 H 2.690030 3.883690 6.084167 5.897229 7.090287 43 H 2.824692 3.557197 5.283773 5.475857 6.797073 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422923 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447207 3.708840 32 H 12.433712 13.669895 13.855808 12.831338 11.510478 33 H 9.619315 10.968805 11.509260 10.800010 9.427963 34 H 8.924522 10.201556 10.579953 9.758801 8.417821 35 H 11.140954 12.162589 12.076057 10.946875 9.806301 36 H 6.237847 7.306337 7.293498 6.203940 4.908270 37 H 2.876027 4.206239 5.250979 5.289530 4.302838 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288242 9.436572 9.547714 8.533199 7.248822 43 H 7.799613 9.052621 9.415956 8.609918 7.284271 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928815 4.153570 0.000000 34 H 11.964320 4.994228 3.572080 0.000000 35 H 13.280466 5.614158 7.027091 4.251232 0.000000 36 H 8.608950 6.639789 5.408614 4.507400 5.821526 37 H 6.581286 10.686171 7.341756 6.964652 10.052449 38 H 4.567735 12.459295 9.360145 8.835102 11.415530 39 H 2.664615 14.568430 11.695915 11.010580 13.124781 40 H 2.667203 13.149471 11.415260 10.275598 11.068293 41 H 4.584696 10.739293 8.978299 7.870156 8.950796 42 H 10.869887 4.577122 3.827890 4.524859 6.133986 43 H 10.791524 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589917 2.204806 0.000000 39 H 8.304154 4.648185 2.447511 0.000000 40 H 6.526454 6.310847 4.945001 4.290606 0.000000 41 H 4.100051 4.783140 4.286676 4.943769 2.473745 42 H 2.673122 7.055218 8.455061 10.365382 8.872119 43 H 3.378780 6.106330 7.748902 9.869347 9.142158 41 42 43 41 H 0.000000 42 H 6.512712 0.000000 43 H 6.771145 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356216 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709166702 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357044789 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= 0.000031 -0.000018 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1098. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3435 1155. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1098. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1759 1274. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000542 -0.000000144 -0.000000346 2 9 -0.000001734 0.000001589 0.000000694 3 9 0.000000242 -0.000000023 0.000000073 4 8 -0.000001137 0.000000029 -0.000000416 5 1 -0.000001231 0.000000376 -0.000000159 6 7 -0.000002123 -0.000000214 -0.000000991 7 7 -0.000001101 -0.000000332 -0.000000717 8 7 -0.000001166 -0.000000427 -0.000000804 9 7 0.000000601 -0.000000168 0.000000100 10 7 0.000003294 -0.000000416 0.000000923 11 6 -0.000001657 -0.000000200 -0.000000828 12 6 -0.000001789 -0.000000340 -0.000000999 13 6 -0.000000651 -0.000000523 -0.000000713 14 6 -0.000000639 -0.000000076 -0.000000260 15 6 -0.000000682 0.000000458 0.000000068 16 6 -0.000001211 0.000000806 0.000000222 17 6 -0.000001228 0.000001191 0.000000549 18 6 -0.000000740 0.000001202 0.000000750 19 6 -0.000000222 0.000000764 0.000000616 20 6 -0.000000210 0.000000421 0.000000265 21 6 -0.000000035 -0.000000121 -0.000000107 22 6 0.000000069 -0.000000115 -0.000000113 23 6 0.000000008 -0.000000199 -0.000000149 24 6 0.000000578 -0.000000209 0.000000044 25 6 0.000001181 -0.000000261 0.000000242 26 6 0.000001186 -0.000000326 0.000000171 27 6 0.000001744 -0.000000374 0.000000348 28 6 0.000002273 -0.000000341 0.000000582 29 6 0.000002252 -0.000000267 0.000000642 30 6 0.000001713 -0.000000227 0.000000475 31 6 0.000002828 -0.000000376 0.000000789 32 1 -0.000001767 -0.000000115 -0.000000790 33 1 -0.000001962 -0.000000383 -0.000001090 34 1 -0.000001582 0.000000820 0.000000090 35 1 -0.000000775 0.000001548 0.000001026 36 1 0.000000374 -0.000000125 0.000000033 37 1 -0.000000110 -0.000000232 -0.000000232 38 1 0.000000780 -0.000000365 -0.000000014 39 1 0.000001742 -0.000000431 0.000000310 40 1 0.000002677 -0.000000241 0.000000837 41 1 0.000001695 -0.000000169 0.000000513 42 1 -0.000000240 -0.000000646 -0.000000651 43 1 -0.000000706 -0.000000819 -0.000000983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003294 RMS 0.000000946 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 0.000000010 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= -1.82D-12 DEPred=-2.87D-12 R= 6.34D-01 Trust test= 6.34D-01 RLast= 6.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-2.86849984D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002229 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 -0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 -0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 0.00000 0.00000 2.91887 R19 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 -0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 -0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 -0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 -0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 -0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 -0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 -0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 -0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 -0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 -0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 -0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 -0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13431 D5 -2.85223 0.00000 0.00000 0.00000 0.00000 -2.85223 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09301 D46 -3.03093 0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90183 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 -0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00000 0.00000 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07769 0.00000 0.00000 0.00004 0.00004 -3.07766 D80 0.06458 0.00000 0.00000 0.00003 0.00003 0.06461 D81 0.07531 0.00000 0.00000 0.00004 0.00004 0.07535 D82 -3.06560 0.00000 0.00000 0.00004 0.00004 -3.06556 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.151820D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233966 5.336064 7.763113 2 9 0 -0.209398 7.358287 1.454098 3 9 0 3.029558 10.099841 4.840815 4 8 0 2.783124 5.893664 5.091162 5 1 0 1.838037 5.707574 5.036010 6 7 0 4.851964 6.240107 1.504169 7 7 0 4.808767 8.241230 2.550053 8 7 0 4.710838 7.232899 3.444445 9 7 0 1.916308 7.709221 8.767770 10 7 0 -0.156710 9.187807 15.911227 11 6 0 4.895027 7.593324 1.406767 12 6 0 4.725916 6.052018 2.801496 13 6 0 4.463368 7.507976 4.834623 14 6 0 2.973941 7.286568 5.178664 15 6 0 2.074390 8.054482 4.161651 16 6 0 1.282075 7.344790 3.260261 17 6 0 0.549358 8.050815 2.323637 18 6 0 0.525409 9.443974 2.303929 19 6 0 1.347049 10.131593 3.171366 20 6 0 2.119887 9.440133 4.055791 21 6 0 2.621982 7.813804 6.505053 22 6 0 2.249853 7.098283 7.625130 23 6 0 1.780202 5.496557 9.376803 24 6 0 1.658574 6.838349 9.749277 25 6 0 1.271825 7.320941 11.080665 26 6 0 1.069426 6.441031 12.146919 27 6 0 0.701845 6.917131 13.391366 28 6 0 0.532261 8.290731 13.584712 29 6 0 0.734572 9.179568 12.524840 30 6 0 1.101594 8.693338 11.284912 31 6 0 0.152073 8.786245 14.868941 32 1 0 4.999127 8.114552 0.469854 33 1 0 4.645931 5.110875 3.316839 34 1 0 1.267079 6.266252 3.226284 35 1 0 -0.180081 9.936463 1.642538 36 1 0 2.637969 8.887359 6.627331 37 1 0 1.614050 4.623523 9.985536 38 1 0 1.201951 5.376803 12.016282 39 1 0 0.547070 6.233943 14.213269 40 1 0 0.602729 10.240433 12.678915 41 1 0 1.259833 9.370013 10.458554 42 1 0 4.745252 8.537390 5.020327 43 1 0 5.057009 6.840053 5.455607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061379 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780624 4.443752 4.555198 0.964812 0.000000 6 N 6.844383 5.183649 5.417741 4.155314 4.673462 7 N 6.499661 5.211783 3.444940 4.008931 4.628675 8 N 5.327643 5.309042 3.604984 2.867283 3.621144 9 N 2.596559 7.624407 4.730260 4.191070 4.235417 10 N 9.324324 14.572525 11.555870 11.686223 11.591436 11 C 7.251180 5.110053 4.642768 4.574248 5.106138 12 C 5.598218 5.280070 4.839558 3.007006 3.667634 13 C 4.273581 5.769324 2.962029 2.344149 3.189729 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515063 3.609878 2.357350 2.456711 2.515620 16 C 5.021629 2.342412 3.625211 2.776889 2.478478 17 C 6.308382 1.345883 4.084861 4.159593 3.808994 18 C 7.042499 2.369018 3.624460 5.046846 4.811231 19 C 6.698348 3.614244 2.370423 4.869083 4.825962 20 C 5.531784 4.065521 1.370758 3.753574 3.869401 21 C 2.805792 5.808300 2.856881 2.389977 2.684933 22 C 1.767684 6.648093 4.167697 2.855954 2.967694 23 C 1.683940 8.378173 6.582271 4.419305 4.346304 24 C 2.555932 8.518782 6.050613 4.884166 4.850335 25 C 3.983919 9.739929 7.053200 6.339976 6.281832 26 C 4.668497 10.808014 8.402866 7.281489 7.189837 27 C 6.043542 11.980123 9.415933 8.618155 8.518565 28 C 6.746619 12.188983 9.271737 9.107837 9.025412 29 C 6.300377 11.259194 8.072056 8.381724 8.327962 30 C 4.995661 10.007295 6.871802 7.002018 6.964619 31 C 8.168894 13.495471 10.515168 10.530642 10.440653 32 H 8.279960 5.354382 5.189015 5.585651 6.052752 33 H 5.063363 5.665235 5.461222 2.689058 3.346023 34 H 4.731060 2.552091 4.517681 2.432074 1.978186 35 H 8.028246 2.585220 4.534032 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142720 7.646037 5.189884 5.071800 38 H 4.376775 10.838722 8.782627 7.122116 7.016995 39 H 6.727282 12.830932 10.437950 9.398328 9.282551 40 H 7.132943 11.617350 8.206404 9.012353 8.971443 41 H 4.948443 9.342692 5.934944 6.573759 6.569001 42 H 4.906926 6.217462 2.327463 3.293061 4.057093 43 H 3.944127 6.634431 3.887768 2.489783 3.438074 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799754 14.336606 13 C 3.584748 2.424092 1.438577 4.690167 12.118503 14 C 4.257224 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621745 12.013108 16 C 4.128957 3.707500 3.435529 5.555873 12.865216 17 C 4.739473 4.269671 4.386698 6.596370 13.653348 18 C 5.442743 4.455819 4.869029 6.835585 13.626793 19 C 5.496148 3.992868 4.448829 6.124678 12.862973 20 C 4.920893 3.306764 3.458129 5.023968 12.074682 21 C 5.697208 4.539466 3.750746 2.372510 9.903793 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483333 7.956755 6.840788 2.298984 7.750849 24 C 8.862135 7.982520 7.015903 1.337236 6.839944 25 C 10.280801 9.280530 8.375347 2.432201 5.372172 26 C 11.296729 10.455775 9.466784 3.707312 4.818527 27 C 12.609017 11.668510 10.729072 4.845613 3.498969 28 C 12.992475 11.834469 11.018373 5.045460 2.586909 29 C 12.126357 10.815541 10.102168 4.204044 3.501724 30 C 10.758557 9.499752 8.753996 2.822808 4.819816 31 C 14.394059 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314733 33 H 2.145550 3.227011 2.126848 6.626832 14.082094 34 H 3.977155 4.111129 3.583501 5.762961 13.094672 35 H 6.245292 5.346588 5.871730 7.753992 14.288335 36 H 6.177095 4.664123 4.143041 2.547604 9.700063 37 H 9.221227 8.864561 7.693167 3.331043 7.686488 38 H 11.161200 10.527277 9.446363 4.062426 5.616076 39 H 13.418397 12.578628 11.588894 5.805576 3.479034 40 H 12.606885 11.148157 10.545011 4.840410 3.483190 41 H 10.143014 8.741480 8.103976 2.459256 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960935 43 H 4.001980 3.235300 2.078205 4.646491 11.916996 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541412 1.559871 0.000000 16 C 4.068247 3.706988 3.553290 2.558529 1.394249 17 C 4.464840 4.654801 4.681795 3.822807 2.388312 18 C 4.829427 5.421918 5.065572 4.349001 2.789473 19 C 4.705824 5.310036 4.400141 3.843200 2.413313 20 C 4.257868 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504909 1.470089 2.418536 22 C 6.775696 5.522046 3.585307 2.558310 3.597331 23 C 8.810224 7.226370 5.645935 4.717364 5.816127 24 C 8.980094 7.635349 5.698166 4.777196 5.733537 25 C 10.333736 9.060108 7.016693 6.142638 7.003924 26 C 11.459227 10.042817 8.131845 7.273149 8.208391 27 C 12.714977 11.361642 9.365683 8.529208 9.400271 28 C 12.954631 11.784580 9.624467 8.810891 9.551338 29 C 11.976523 10.966121 8.708477 7.909774 8.544229 30 C 10.638511 9.595865 7.369724 6.539950 7.217708 31 C 14.323017 13.191636 10.995853 10.203600 10.903066 32 H 1.077182 3.124939 4.439164 5.192285 4.710314 33 H 3.142129 1.075976 2.843078 3.315959 3.998920 34 H 4.270102 3.491402 3.787465 2.786791 2.173575 35 H 5.594874 6.364032 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906645 2.184959 2.662871 37 H 9.652970 7.958313 6.555196 5.661019 6.775030 38 H 11.450484 9.888706 8.170371 7.317115 8.344240 39 H 13.592614 12.154193 10.243025 9.413916 10.328702 40 H 12.348779 11.493776 9.159900 8.402483 8.915601 41 H 9.914944 9.036225 6.734866 5.929262 6.484220 42 H 3.737849 3.331765 1.083346 2.174205 2.846757 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541752 4.672921 4.970163 4.255711 2.982605 22 C 4.477660 5.648436 6.065571 5.463702 4.270988 23 C 6.409070 7.601734 8.196472 7.757488 6.631768 24 C 6.519629 7.605299 7.969100 7.362840 6.276773 25 C 7.820448 8.817042 9.060658 8.394191 7.386410 26 C 8.935027 9.967887 10.305246 9.708650 8.692781 27 C 10.156715 11.126685 11.373097 10.733008 9.773912 28 C 10.394774 11.263644 11.339581 10.606150 9.728413 29 C 9.460370 10.265132 10.226470 9.421728 8.585557 30 C 8.139176 9.001236 9.030698 8.243691 7.338584 31 C 11.752284 12.573121 12.587753 11.835168 11.010181 32 H 4.711196 4.820893 5.014513 4.970341 4.786034 33 H 4.038453 5.139223 6.064688 6.009276 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844021 3.893364 2.680818 37 H 7.262564 8.460769 9.133947 8.766016 7.656206 38 H 8.974815 10.075891 10.551274 10.042988 8.984580 39 H 11.033703 12.027651 12.334389 11.736919 10.766976 40 H 9.877110 10.584378 10.405799 9.537260 8.792071 41 H 7.477797 8.271756 8.187964 7.327395 6.460649 42 H 4.063708 5.011429 5.099783 4.184247 2.939016 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547542 1.468014 0.000000 26 C 6.010457 4.719319 3.011774 2.500729 1.397178 27 C 7.205016 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203005 4.253064 2.785264 29 C 6.454879 5.534888 4.956617 3.746843 2.414286 30 C 5.092367 4.154119 3.784283 2.471717 1.397916 31 C 8.775005 7.728047 6.605788 5.681092 4.213312 32 H 6.493450 7.732352 9.825940 9.944630 11.274392 33 H 4.644018 5.315294 6.714486 7.299639 8.749057 34 H 3.870530 4.583444 6.219694 6.559725 7.924878 35 H 6.000108 7.053457 9.130954 8.871199 9.900871 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931295 38 H 6.191050 4.831543 2.704730 2.735678 2.158687 39 H 8.137433 6.859310 5.045370 4.639825 3.394118 40 H 6.934153 6.174696 5.898707 4.612131 3.394926 41 H 4.461771 3.764199 4.055198 2.659209 2.141463 42 H 2.690030 3.883689 6.084165 5.897227 7.090285 43 H 2.824691 3.557194 5.283769 5.475852 6.797069 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447207 3.708840 32 H 12.433707 13.669891 13.855808 12.831343 11.510483 33 H 9.619305 10.968796 11.509257 10.800013 9.427967 34 H 8.924536 10.201569 10.579957 9.758796 8.417815 35 H 11.140976 12.162612 12.076067 10.946871 9.806295 36 H 6.237844 7.306336 7.293499 6.203944 4.908274 37 H 2.876026 4.206238 5.250976 5.289527 4.302835 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288228 9.436560 9.547713 8.533209 7.248833 43 H 7.799596 9.052605 9.415952 8.609927 7.284282 31 32 33 34 35 31 C 0.000000 32 H 15.207853 0.000000 33 H 12.928812 4.153570 0.000000 34 H 11.964325 4.994226 3.572077 0.000000 35 H 13.280477 5.614155 7.027089 4.251232 0.000000 36 H 8.608951 6.639790 5.408614 4.507400 5.821528 37 H 6.581283 10.686170 7.341754 6.964656 10.052456 38 H 4.567735 12.459285 9.360130 8.835124 11.415563 39 H 2.664615 14.568423 11.695903 11.010599 13.124812 40 H 2.667203 13.149480 11.415267 10.275587 11.068279 41 H 4.584696 10.739302 8.978308 7.870140 8.950774 42 H 10.869886 4.577122 3.827890 4.524858 6.133985 43 H 10.791520 5.146400 2.780894 4.434263 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589912 2.204809 0.000000 39 H 8.304151 4.648185 2.447511 0.000000 40 H 6.526460 6.310843 4.945002 4.290606 0.000000 41 H 4.100059 4.783136 4.286676 4.943769 2.473746 42 H 2.673122 7.055217 8.455038 10.365364 8.872137 43 H 3.378779 6.106327 7.748872 9.869324 9.142175 41 42 43 41 H 0.000000 42 H 6.512735 0.000000 43 H 6.771168 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356219 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708441862 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356319938 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1783. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3271 1785. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1783. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2963 851. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000525 -0.000000135 -0.000000313 2 9 -0.000001739 0.000001571 0.000000680 3 9 0.000000272 -0.000000019 0.000000092 4 8 -0.000001158 0.000000034 -0.000000425 5 1 -0.000001230 0.000000364 -0.000000157 6 7 -0.000002104 -0.000000195 -0.000001012 7 7 -0.000001085 -0.000000338 -0.000000706 8 7 -0.000001186 -0.000000415 -0.000000842 9 7 0.000000611 -0.000000161 0.000000081 10 7 0.000003291 -0.000000416 0.000000921 11 6 -0.000001678 -0.000000217 -0.000000829 12 6 -0.000001785 -0.000000336 -0.000000969 13 6 -0.000000665 -0.000000529 -0.000000702 14 6 -0.000000624 -0.000000008 -0.000000327 15 6 -0.000000658 0.000000338 0.000000118 16 6 -0.000001173 0.000000816 0.000000247 17 6 -0.000001223 0.000001206 0.000000562 18 6 -0.000000749 0.000001210 0.000000752 19 6 -0.000000263 0.000000835 0.000000568 20 6 -0.000000222 0.000000389 0.000000267 21 6 -0.000000054 -0.000000087 -0.000000109 22 6 0.000000020 -0.000000151 -0.000000073 23 6 0.000000017 -0.000000210 -0.000000191 24 6 0.000000619 -0.000000215 0.000000056 25 6 0.000001159 -0.000000251 0.000000225 26 6 0.000001183 -0.000000341 0.000000182 27 6 0.000001714 -0.000000371 0.000000355 28 6 0.000002269 -0.000000339 0.000000602 29 6 0.000002273 -0.000000265 0.000000663 30 6 0.000001718 -0.000000221 0.000000469 31 6 0.000002843 -0.000000387 0.000000759 32 1 -0.000001769 -0.000000117 -0.000000786 33 1 -0.000001960 -0.000000381 -0.000001095 34 1 -0.000001582 0.000000820 0.000000092 35 1 -0.000000767 0.000001541 0.000001040 36 1 0.000000366 -0.000000131 0.000000035 37 1 -0.000000110 -0.000000224 -0.000000246 38 1 0.000000761 -0.000000356 -0.000000008 39 1 0.000001736 -0.000000431 0.000000299 40 1 0.000002687 -0.000000240 0.000000835 41 1 0.000001711 -0.000000167 0.000000522 42 1 -0.000000238 -0.000000654 -0.000000656 43 1 -0.000000704 -0.000000818 -0.000000977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003291 RMS 0.000000947 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 0.000000011 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= -4.09D-11 DEPred=-3.15D-12 R= 1.30D+01 Trust test= 1.30D+01 RLast= 7.27D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-3.22240836D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002330 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91887 -0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 -0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 -0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 -0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 -0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85223 -0.00000 0.00000 -0.00000 -0.00000 -2.85223 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09301 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90183 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00000 -0.00000 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07766 -0.00000 0.00000 -0.00004 -0.00004 -3.07770 D80 0.06461 -0.00000 0.00000 -0.00004 -0.00004 0.06458 D81 0.07535 -0.00000 0.00000 -0.00004 -0.00004 0.07531 D82 -3.06556 -0.00000 0.00000 -0.00004 -0.00004 -3.06560 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00000 -0.00000 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 -0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 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=-3.451923D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233979 5.336064 7.763115 2 9 0 -0.209403 7.358269 1.454107 3 9 0 3.029548 10.099841 4.840812 4 8 0 2.783136 5.893664 5.091164 5 1 0 1.838049 5.707569 5.036013 6 7 0 4.851968 6.240116 1.504167 7 7 0 4.808761 8.241239 2.550049 8 7 0 4.710840 7.232908 3.444442 9 7 0 1.916310 7.709220 8.767770 10 7 0 -0.156716 9.187810 15.911223 11 6 0 4.895023 7.593333 1.406763 12 6 0 4.725923 6.052026 2.801494 13 6 0 4.463371 7.507984 4.834621 14 6 0 2.973945 7.286569 5.178664 15 6 0 2.074388 8.054478 4.161653 16 6 0 1.282075 7.344781 3.260265 17 6 0 0.549351 8.050802 2.323642 18 6 0 0.525396 9.443961 2.303934 19 6 0 1.347034 10.131584 3.171368 20 6 0 2.119879 9.440129 4.055791 21 6 0 2.621985 7.813804 6.505054 22 6 0 2.249859 7.098283 7.625130 23 6 0 1.780212 5.496556 9.376804 24 6 0 1.658579 6.838349 9.749277 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069386 6.441028 12.146909 27 6 0 0.701802 6.917129 13.391355 28 6 0 0.532258 8.290732 13.584710 29 6 0 0.734611 9.179572 12.524848 30 6 0 1.101635 8.693342 11.284920 31 6 0 0.152069 8.786248 14.868938 32 1 0 4.999118 8.114561 0.469851 33 1 0 4.645944 5.110883 3.316837 34 1 0 1.267084 6.266243 3.226290 35 1 0 -0.180100 9.936446 1.642545 36 1 0 2.637967 8.887359 6.627330 37 1 0 1.614066 4.623521 9.985538 38 1 0 1.201877 5.376797 12.016264 39 1 0 0.546994 6.233939 14.213249 40 1 0 0.602798 10.240440 12.678930 41 1 0 1.259905 9.370019 10.458570 42 1 0 4.745250 8.537399 5.020324 43 1 0 5.057015 6.840064 5.455604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061375 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443751 4.555198 0.964812 0.000000 6 N 6.844385 5.183652 5.417739 4.155315 4.673462 7 N 6.499662 5.211785 3.444938 4.008931 4.628675 8 N 5.327644 5.309043 3.604982 2.867283 3.621144 9 N 2.596559 7.624402 4.730261 4.191070 4.235416 10 N 9.324325 14.572516 11.555868 11.686223 11.591435 11 C 7.251181 5.110056 4.642766 4.574249 5.106138 12 C 5.598220 5.280073 4.839557 3.007007 3.667634 13 C 4.273582 5.769325 2.962028 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408634 1.950346 15 C 4.515061 3.609878 2.357350 2.456711 2.515620 16 C 5.021626 2.342412 3.625211 2.776889 2.478477 17 C 6.308378 1.345883 4.084861 4.159593 3.808994 18 C 7.042495 2.369018 3.624460 5.046845 4.811230 19 C 6.698345 3.614244 2.370423 4.869083 4.825962 20 C 5.531783 4.065520 1.370758 3.753574 3.869401 21 C 2.805792 5.808299 2.856881 2.389977 2.684933 22 C 1.767684 6.648090 4.167697 2.855954 2.967693 23 C 1.683940 8.378167 6.582271 4.419306 4.346302 24 C 2.555932 8.518775 6.050613 4.884166 4.850333 25 C 3.983919 9.739921 7.053200 6.339976 6.281830 26 C 4.668498 10.807990 8.402869 7.281489 7.189829 27 C 6.043543 11.980099 9.415935 8.618155 8.518558 28 C 6.746620 12.188974 9.271736 9.107838 9.025411 29 C 6.300378 11.259201 8.072053 8.381724 8.327967 30 C 4.995661 10.007304 6.871799 7.002018 6.964624 31 C 8.168895 13.495462 10.515167 10.530642 10.440652 32 H 8.279961 5.354385 5.189012 5.585651 6.052752 33 H 5.063366 5.665237 5.461221 2.689059 3.346024 34 H 4.731058 2.552091 4.517681 2.432074 1.978185 35 H 8.028242 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142713 7.646037 5.189883 5.071797 38 H 4.376776 10.838685 8.782632 7.122116 7.016981 39 H 6.727282 12.830899 10.437952 9.398327 9.282540 40 H 7.132944 11.617367 8.206398 9.012354 8.971451 41 H 4.948443 9.342717 5.934938 6.573760 6.569012 42 H 4.906927 6.217463 2.327462 3.293060 4.057093 43 H 3.944130 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970966 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799755 14.336607 13 C 3.584748 2.424092 1.438577 4.690169 12.118505 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621743 12.013105 16 C 4.128959 3.707501 3.435530 5.555870 12.865210 17 C 4.739476 4.269672 4.386699 6.596366 13.653339 18 C 5.442745 4.455820 4.869030 6.835580 13.626783 19 C 5.496149 3.992868 4.448829 6.124675 12.862966 20 C 4.920893 3.306764 3.458128 5.023966 12.074677 21 C 5.697209 4.539466 3.750746 2.372510 9.903793 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483335 7.956756 6.840791 2.298984 7.750850 24 C 8.862137 7.982521 7.015905 1.337236 6.839945 25 C 10.280803 9.280531 8.375349 2.432201 5.372172 26 C 11.296736 10.455783 9.466794 3.707313 4.818527 27 C 12.609023 11.668517 10.729081 4.845613 3.498969 28 C 12.992476 11.834469 11.018374 5.045460 2.586909 29 C 12.126353 10.815534 10.102162 4.204043 3.501724 30 C 10.758553 9.499745 8.753989 2.822806 4.819816 31 C 14.394060 13.180927 12.398160 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314732 33 H 2.145550 3.227011 2.126848 6.626834 14.082097 34 H 3.977158 4.111130 3.583502 5.762958 13.094667 35 H 6.245295 5.346590 5.871732 7.753986 14.288323 36 H 6.177095 4.664122 4.143041 2.547604 9.700062 37 H 9.221228 8.864562 7.693169 3.331043 7.686491 38 H 11.161213 10.527291 9.446380 4.062428 5.616076 39 H 13.418406 12.578639 11.588907 5.805577 3.479034 40 H 12.606877 11.148145 10.544999 4.840408 3.483190 41 H 10.143005 8.741466 8.103961 2.459253 5.636616 42 H 4.201460 2.488775 2.046042 4.767823 11.960936 43 H 4.001980 3.235301 2.078205 4.646494 11.917000 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706990 3.553291 2.558529 1.394249 17 C 4.464842 4.654803 4.681796 3.822807 2.388312 18 C 4.829429 5.421920 5.065573 4.349001 2.789473 19 C 4.705824 5.310037 4.400141 3.843200 2.413313 20 C 4.257867 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609422 2.504910 1.470089 2.418535 22 C 6.775696 5.522048 3.585308 2.558310 3.597329 23 C 8.810225 7.226373 5.645938 4.717364 5.816125 24 C 8.980096 7.635352 5.698168 4.777196 5.733535 25 C 10.333737 9.060110 7.016695 6.142638 7.003921 26 C 11.459234 10.042826 8.131856 7.273151 8.208384 27 C 12.714982 11.361650 9.365693 8.529209 9.400263 28 C 12.954631 11.784582 9.624469 8.810890 9.551334 29 C 11.976518 10.966117 8.708470 7.909772 8.544230 30 C 10.638506 9.595860 7.369716 6.539949 7.217710 31 C 14.323017 13.191638 10.995855 10.203600 10.903062 32 H 1.077182 3.124939 4.439164 5.192284 4.710314 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270104 3.491405 3.787466 2.786791 2.173575 35 H 5.594877 6.364034 6.135845 5.428994 3.869163 36 H 5.832934 5.199586 2.906645 2.184959 2.662870 37 H 9.652970 7.958315 6.555198 5.661019 6.775028 38 H 11.450496 9.888722 8.170392 7.317119 8.344230 39 H 13.592623 12.154205 10.243040 9.413918 10.328693 40 H 12.348769 11.493768 9.159886 8.402480 8.915605 41 H 9.914934 9.036214 6.734848 5.929259 6.484227 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672920 4.970162 4.255710 2.982605 22 C 4.477658 5.648433 6.065568 5.463699 4.270986 23 C 6.409066 7.601729 8.196466 7.757484 6.631766 24 C 6.519625 7.605293 7.969094 7.362836 6.276770 25 C 7.820443 8.817035 9.060650 8.394185 7.386407 26 C 8.935012 9.967867 10.305226 9.708637 8.692775 27 C 10.156701 11.126667 11.373078 10.732994 9.773905 28 C 10.394769 11.263636 11.339572 10.606144 9.728409 29 C 9.460374 10.265137 10.226473 9.421729 8.585556 30 C 8.139181 9.001243 9.030703 8.243694 7.338585 31 C 11.752278 12.573113 12.587744 11.835160 11.010177 32 H 4.711198 4.820895 5.014515 4.970342 4.786033 33 H 4.038455 5.139225 6.064689 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893363 2.680818 37 H 7.262560 8.460763 9.133942 8.766013 7.656204 38 H 8.974793 10.075862 10.551247 10.042970 8.984571 39 H 11.033684 12.027625 12.334363 11.736901 10.766967 40 H 9.877120 10.584392 10.405811 9.537267 8.792073 41 H 7.477813 8.271776 8.187983 7.327407 6.460654 42 H 4.063709 5.011431 5.099784 4.184249 2.939017 43 H 4.395956 5.620863 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719320 3.011774 2.500730 1.397178 27 C 7.205017 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253064 2.785265 29 C 6.454876 5.534887 4.956618 3.746843 2.414286 30 C 5.092365 4.154118 3.784285 2.471717 1.397916 31 C 8.775004 7.728047 6.605790 5.681092 4.213312 32 H 6.493450 7.732352 9.825941 9.944631 11.274392 33 H 4.644019 5.315296 6.714489 7.299642 8.749060 34 H 3.870529 4.583442 6.219690 6.559721 7.924874 35 H 6.000106 7.053453 9.130947 8.871192 9.900862 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478534 1.077196 2.227838 2.931297 38 H 6.191054 4.831545 2.704730 2.735678 2.158688 39 H 8.137435 6.859311 5.045370 4.639825 3.394118 40 H 6.934149 6.174694 5.898709 4.612131 3.394926 41 H 4.461767 3.764197 4.055200 2.659209 2.141463 42 H 2.690030 3.883690 6.084167 5.897229 7.090287 43 H 2.824692 3.557197 5.283773 5.475857 6.797073 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422923 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447207 3.708840 32 H 12.433712 13.669895 13.855808 12.831337 11.510478 33 H 9.619315 10.968805 11.509260 10.800010 9.427963 34 H 8.924521 10.201556 10.579953 9.758801 8.417821 35 H 11.140952 12.162588 12.076056 10.946875 9.806302 36 H 6.237847 7.306337 7.293498 6.203940 4.908269 37 H 2.876027 4.206239 5.250979 5.289531 4.302838 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288242 9.436572 9.547714 8.533199 7.248822 43 H 7.799614 9.052621 9.415956 8.609918 7.284271 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928815 4.153570 0.000000 34 H 11.964320 4.994228 3.572080 0.000000 35 H 13.280466 5.614158 7.027091 4.251232 0.000000 36 H 8.608950 6.639789 5.408614 4.507400 5.821526 37 H 6.581286 10.686171 7.341756 6.964652 10.052449 38 H 4.567735 12.459296 9.360146 8.835101 11.415529 39 H 2.664615 14.568430 11.695916 11.010579 13.124779 40 H 2.667203 13.149471 11.415260 10.275598 11.068294 41 H 4.584696 10.739293 8.978299 7.870156 8.950796 42 H 10.869887 4.577122 3.827890 4.524859 6.133987 43 H 10.791524 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589917 2.204806 0.000000 39 H 8.304154 4.648186 2.447511 0.000000 40 H 6.526453 6.310847 4.945001 4.290606 0.000000 41 H 4.100051 4.783140 4.286676 4.943769 2.473745 42 H 2.673122 7.055218 8.455062 10.365382 8.872119 43 H 3.378780 6.106330 7.748903 9.869348 9.142157 41 42 43 41 H 0.000000 42 H 6.512711 0.000000 43 H 6.771144 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356216 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709207661 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357085749 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2299. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 2470 2418. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2879 226. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000542 -0.000000145 -0.000000350 2 9 -0.000001734 0.000001590 0.000000695 3 9 0.000000236 -0.000000026 0.000000068 4 8 -0.000001137 0.000000026 -0.000000417 5 1 -0.000001229 0.000000379 -0.000000160 6 7 -0.000002124 -0.000000217 -0.000000988 7 7 -0.000001102 -0.000000329 -0.000000719 8 7 -0.000001165 -0.000000427 -0.000000802 9 7 0.000000602 -0.000000171 0.000000103 10 7 0.000003293 -0.000000415 0.000000927 11 6 -0.000001656 -0.000000198 -0.000000827 12 6 -0.000001789 -0.000000342 -0.000001004 13 6 -0.000000649 -0.000000521 -0.000000714 14 6 -0.000000640 -0.000000086 -0.000000249 15 6 -0.000000681 0.000000478 0.000000065 16 6 -0.000001214 0.000000801 0.000000219 17 6 -0.000001233 0.000001184 0.000000544 18 6 -0.000000739 0.000001205 0.000000749 19 6 -0.000000213 0.000000757 0.000000628 20 6 -0.000000207 0.000000428 0.000000265 21 6 -0.000000034 -0.000000122 -0.000000106 22 6 0.000000070 -0.000000110 -0.000000118 23 6 0.000000007 -0.000000196 -0.000000146 24 6 0.000000574 -0.000000208 0.000000046 25 6 0.000001183 -0.000000263 0.000000243 26 6 0.000001186 -0.000000323 0.000000170 27 6 0.000001745 -0.000000369 0.000000348 28 6 0.000002273 -0.000000339 0.000000583 29 6 0.000002251 -0.000000271 0.000000644 30 6 0.000001712 -0.000000227 0.000000479 31 6 0.000002830 -0.000000381 0.000000779 32 1 -0.000001767 -0.000000115 -0.000000790 33 1 -0.000001962 -0.000000382 -0.000001089 34 1 -0.000001582 0.000000819 0.000000090 35 1 -0.000000778 0.000001549 0.000001023 36 1 0.000000375 -0.000000126 0.000000033 37 1 -0.000000110 -0.000000233 -0.000000231 38 1 0.000000782 -0.000000366 -0.000000014 39 1 0.000001742 -0.000000431 0.000000310 40 1 0.000002677 -0.000000242 0.000000836 41 1 0.000001694 -0.000000169 0.000000512 42 1 -0.000000241 -0.000000645 -0.000000651 43 1 -0.000000706 -0.000000819 -0.000000983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003293 RMS 0.000000947 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 0.000000012 Search for a local minimum. Step number 194 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= 4.59D-11 DEPred=-3.45D-12 R=-1.33D+01 Trust test=-1.33D+01 RLast= 7.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-3.55578095D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002443 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 -0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 0.00000 0.00000 2.91887 R19 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 -0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 -0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 -0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 -0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 -0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 -0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 -0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 -0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 -0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 -0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 -0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 -0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 -0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13431 D5 -2.85223 0.00000 0.00000 0.00000 0.00000 -2.85223 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09301 D46 -3.03093 0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90182 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 -0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00000 0.00000 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07770 0.00000 0.00000 0.00004 0.00004 -3.07766 D80 0.06458 0.00000 0.00000 0.00004 0.00004 0.06462 D81 0.07531 0.00000 0.00000 0.00004 0.00004 0.07535 D82 -3.06560 0.00000 0.00000 0.00004 0.00004 -3.06556 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 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=-3.790934D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233965 5.336064 7.763113 2 9 0 -0.209398 7.358288 1.454098 3 9 0 3.029558 10.099841 4.840816 4 8 0 2.783124 5.893664 5.091162 5 1 0 1.838036 5.707574 5.036009 6 7 0 4.851964 6.240106 1.504169 7 7 0 4.808767 8.241230 2.550053 8 7 0 4.710838 7.232899 3.444445 9 7 0 1.916307 7.709221 8.767770 10 7 0 -0.156710 9.187807 15.911228 11 6 0 4.895028 7.593323 1.406767 12 6 0 4.725915 6.052017 2.801496 13 6 0 4.463368 7.507976 4.834623 14 6 0 2.973941 7.286568 5.178664 15 6 0 2.074390 8.054483 4.161651 16 6 0 1.282075 7.344790 3.260260 17 6 0 0.549358 8.050816 2.323636 18 6 0 0.525410 9.443975 2.303928 19 6 0 1.347049 10.131593 3.171366 20 6 0 2.119888 9.440134 4.055791 21 6 0 2.621982 7.813804 6.505053 22 6 0 2.249853 7.098283 7.625130 23 6 0 1.780201 5.496557 9.376802 24 6 0 1.658574 6.838350 9.749277 25 6 0 1.271825 7.320941 11.080665 26 6 0 1.069428 6.441031 12.146920 27 6 0 0.701847 6.917131 13.391367 28 6 0 0.532261 8.290730 13.584712 29 6 0 0.734570 9.179568 12.524840 30 6 0 1.101592 8.693338 11.284911 31 6 0 0.152074 8.786245 14.868942 32 1 0 4.999127 8.114552 0.469855 33 1 0 4.645931 5.110874 3.316839 34 1 0 1.267079 6.266253 3.226284 35 1 0 -0.180080 9.936464 1.642538 36 1 0 2.637969 8.887359 6.627331 37 1 0 1.614049 4.623523 9.985536 38 1 0 1.201955 5.376804 12.016283 39 1 0 0.547073 6.233943 14.213270 40 1 0 0.602725 10.240432 12.678914 41 1 0 1.259830 9.370013 10.458553 42 1 0 4.745252 8.537389 5.020328 43 1 0 5.057008 6.840053 5.455607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061379 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780624 4.443752 4.555198 0.964812 0.000000 6 N 6.844383 5.183649 5.417741 4.155314 4.673462 7 N 6.499661 5.211783 3.444940 4.008931 4.628675 8 N 5.327643 5.309042 3.604984 2.867283 3.621144 9 N 2.596559 7.624407 4.730260 4.191070 4.235417 10 N 9.324324 14.572526 11.555870 11.686223 11.591436 11 C 7.251180 5.110053 4.642768 4.574248 5.106138 12 C 5.598218 5.280070 4.839558 3.007006 3.667634 13 C 4.273580 5.769324 2.962029 2.344149 3.189729 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515063 3.609878 2.357350 2.456711 2.515620 16 C 5.021629 2.342412 3.625211 2.776889 2.478478 17 C 6.308382 1.345883 4.084861 4.159593 3.808995 18 C 7.042499 2.369018 3.624460 5.046846 4.811231 19 C 6.698348 3.614244 2.370423 4.869083 4.825962 20 C 5.531784 4.065521 1.370758 3.753574 3.869401 21 C 2.805792 5.808301 2.856881 2.389977 2.684933 22 C 1.767684 6.648093 4.167697 2.855954 2.967694 23 C 1.683940 8.378173 6.582271 4.419305 4.346304 24 C 2.555932 8.518782 6.050613 4.884166 4.850335 25 C 3.983919 9.739929 7.053200 6.339976 6.281832 26 C 4.668497 10.808015 8.402866 7.281489 7.189838 27 C 6.043542 11.980124 9.415933 8.618155 8.518565 28 C 6.746619 12.188983 9.271737 9.107837 9.025412 29 C 6.300377 11.259194 8.072056 8.381724 8.327962 30 C 4.995661 10.007295 6.871803 7.002018 6.964618 31 C 8.168894 13.495472 10.515168 10.530642 10.440653 32 H 8.279960 5.354381 5.189015 5.585651 6.052752 33 H 5.063362 5.665235 5.461222 2.689058 3.346023 34 H 4.731061 2.552091 4.517681 2.432074 1.978186 35 H 8.028246 2.585220 4.534032 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142720 7.646037 5.189884 5.071800 38 H 4.376775 10.838724 8.782627 7.122116 7.016995 39 H 6.727282 12.830934 10.437950 9.398328 9.282551 40 H 7.132943 11.617349 8.206404 9.012353 8.971443 41 H 4.948443 9.342691 5.934944 6.573759 6.569000 42 H 4.906925 6.217461 2.327463 3.293061 4.057093 43 H 3.944127 6.634431 3.887768 2.489783 3.438074 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799754 14.336605 13 C 3.584748 2.424092 1.438577 4.690167 12.118503 14 C 4.257224 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621746 12.013109 16 C 4.128957 3.707500 3.435529 5.555873 12.865216 17 C 4.739473 4.269671 4.386698 6.596370 13.653348 18 C 5.442743 4.455819 4.869029 6.835585 13.626793 19 C 5.496148 3.992868 4.448829 6.124678 12.862974 20 C 4.920893 3.306764 3.458129 5.023968 12.074682 21 C 5.697208 4.539466 3.750746 2.372510 9.903793 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483333 7.956755 6.840788 2.298984 7.750849 24 C 8.862135 7.982520 7.015903 1.337236 6.839944 25 C 10.280801 9.280530 8.375347 2.432201 5.372172 26 C 11.296729 10.455775 9.466784 3.707312 4.818527 27 C 12.609016 11.668510 10.729072 4.845613 3.498969 28 C 12.992475 11.834469 11.018373 5.045460 2.586909 29 C 12.126357 10.815541 10.102168 4.204045 3.501724 30 C 10.758557 9.499753 8.753996 2.822808 4.819816 31 C 14.394059 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314733 33 H 2.145550 3.227011 2.126848 6.626832 14.082094 34 H 3.977155 4.111129 3.583501 5.762961 13.094672 35 H 6.245292 5.346588 5.871730 7.753992 14.288336 36 H 6.177095 4.664123 4.143041 2.547604 9.700064 37 H 9.221226 8.864561 7.693167 3.331043 7.686488 38 H 11.161200 10.527276 9.446362 4.062426 5.616076 39 H 13.418396 12.578627 11.588893 5.805576 3.479034 40 H 12.606885 11.148158 10.545012 4.840410 3.483190 41 H 10.143014 8.741481 8.103976 2.459256 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960935 43 H 4.001980 3.235300 2.078205 4.646491 11.916996 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541412 1.559871 0.000000 16 C 4.068247 3.706988 3.553290 2.558529 1.394249 17 C 4.464839 4.654801 4.681795 3.822807 2.388312 18 C 4.829427 5.421918 5.065572 4.349001 2.789473 19 C 4.705823 5.310036 4.400141 3.843200 2.413313 20 C 4.257868 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504909 1.470089 2.418536 22 C 6.775696 5.522046 3.585307 2.558310 3.597331 23 C 8.810224 7.226370 5.645935 4.717364 5.816127 24 C 8.980094 7.635349 5.698166 4.777195 5.733537 25 C 10.333736 9.060108 7.016693 6.142638 7.003924 26 C 11.459227 10.042817 8.131844 7.273149 8.208392 27 C 12.714977 11.361642 9.365682 8.529208 9.400271 28 C 12.954631 11.784580 9.624467 8.810891 9.551338 29 C 11.976524 10.966121 8.708478 7.909774 8.544229 30 C 10.638511 9.595865 7.369725 6.539950 7.217708 31 C 14.323017 13.191636 10.995853 10.203600 10.903066 32 H 1.077182 3.124939 4.439164 5.192285 4.710314 33 H 3.142129 1.075976 2.843078 3.315959 3.998920 34 H 4.270102 3.491402 3.787465 2.786791 2.173575 35 H 5.594874 6.364032 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906645 2.184959 2.662871 37 H 9.652970 7.958312 6.555196 5.661019 6.775031 38 H 11.450483 9.888706 8.170370 7.317115 8.344240 39 H 13.592614 12.154193 10.243024 9.413916 10.328703 40 H 12.348779 11.493776 9.159901 8.402484 8.915601 41 H 9.914945 9.036225 6.734867 5.929263 6.484220 42 H 3.737849 3.331765 1.083346 2.174205 2.846757 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541752 4.672921 4.970163 4.255711 2.982605 22 C 4.477660 5.648436 6.065571 5.463702 4.270988 23 C 6.409070 7.601734 8.196472 7.757488 6.631768 24 C 6.519630 7.605299 7.969100 7.362840 6.276773 25 C 7.820448 8.817042 9.060658 8.394191 7.386410 26 C 8.935028 9.967888 10.305247 9.708650 8.692782 27 C 10.156716 11.126686 11.373098 10.733008 9.773912 28 C 10.394774 11.263644 11.339581 10.606151 9.728414 29 C 9.460370 10.265132 10.226470 9.421728 8.585557 30 C 8.139176 9.001236 9.030697 8.243691 7.338584 31 C 11.752284 12.573121 12.587754 11.835168 11.010181 32 H 4.711196 4.820893 5.014512 4.970341 4.786034 33 H 4.038453 5.139223 6.064688 6.009276 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844021 3.893364 2.680818 37 H 7.262564 8.460769 9.133947 8.766017 7.656206 38 H 8.974816 10.075893 10.551276 10.042989 8.984580 39 H 11.033704 12.027652 12.334390 11.736919 10.766977 40 H 9.877110 10.584377 10.405799 9.537260 8.792071 41 H 7.477797 8.271755 8.187964 7.327394 6.460649 42 H 4.063708 5.011429 5.099783 4.184247 2.939016 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547542 1.468014 0.000000 26 C 6.010456 4.719319 3.011774 2.500729 1.397178 27 C 7.205016 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203005 4.253064 2.785264 29 C 6.454879 5.534888 4.956617 3.746843 2.414286 30 C 5.092368 4.154119 3.784283 2.471717 1.397916 31 C 8.775005 7.728047 6.605788 5.681092 4.213312 32 H 6.493450 7.732352 9.825940 9.944630 11.274392 33 H 4.644018 5.315294 6.714486 7.299639 8.749056 34 H 3.870530 4.583444 6.219695 6.559725 7.924878 35 H 6.000108 7.053457 9.130955 8.871200 9.900871 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931295 38 H 6.191050 4.831543 2.704730 2.735678 2.158687 39 H 8.137432 6.859310 5.045370 4.639825 3.394118 40 H 6.934153 6.174696 5.898707 4.612131 3.394926 41 H 4.461772 3.764199 4.055198 2.659209 2.141463 42 H 2.690030 3.883689 6.084165 5.897227 7.090285 43 H 2.824691 3.557194 5.283769 5.475852 6.797069 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447207 3.708840 32 H 12.433707 13.669891 13.855808 12.831343 11.510483 33 H 9.619305 10.968795 11.509257 10.800013 9.427967 34 H 8.924537 10.201570 10.579957 9.758796 8.417815 35 H 11.140977 12.162613 12.076067 10.946870 9.806295 36 H 6.237844 7.306336 7.293499 6.203944 4.908274 37 H 2.876026 4.206238 5.250976 5.289527 4.302835 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288228 9.436560 9.547713 8.533209 7.248833 43 H 7.799595 9.052604 9.415952 8.609927 7.284282 31 32 33 34 35 31 C 0.000000 32 H 15.207853 0.000000 33 H 12.928812 4.153570 0.000000 34 H 11.964325 4.994226 3.572077 0.000000 35 H 13.280478 5.614155 7.027089 4.251232 0.000000 36 H 8.608951 6.639790 5.408614 4.507400 5.821528 37 H 6.581282 10.686170 7.341753 6.964656 10.052456 38 H 4.567735 12.459285 9.360129 8.835125 11.415564 39 H 2.664615 14.568423 11.695902 11.010600 13.124813 40 H 2.667203 13.149481 11.415267 10.275587 11.068278 41 H 4.584696 10.739303 8.978309 7.870140 8.950773 42 H 10.869886 4.577122 3.827890 4.524858 6.133985 43 H 10.791520 5.146400 2.780894 4.434263 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589911 2.204809 0.000000 39 H 8.304151 4.648185 2.447511 0.000000 40 H 6.526460 6.310843 4.945002 4.290606 0.000000 41 H 4.100059 4.783136 4.286676 4.943769 2.473746 42 H 2.673122 7.055217 8.455037 10.365363 8.872138 43 H 3.378779 6.106327 7.748870 9.869323 9.142176 41 42 43 41 H 0.000000 42 H 6.512736 0.000000 43 H 6.771169 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356219 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708421608 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356299683 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2325. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2910 548. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2325. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2963 851. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000524 -0.000000136 -0.000000310 2 9 -0.000001738 0.000001571 0.000000681 3 9 0.000000280 -0.000000014 0.000000097 4 8 -0.000001158 0.000000037 -0.000000424 5 1 -0.000001231 0.000000362 -0.000000157 6 7 -0.000002103 -0.000000193 -0.000001014 7 7 -0.000001084 -0.000000341 -0.000000706 8 7 -0.000001188 -0.000000414 -0.000000843 9 7 0.000000611 -0.000000161 0.000000077 10 7 0.000003292 -0.000000417 0.000000918 11 6 -0.000001679 -0.000000218 -0.000000830 12 6 -0.000001784 -0.000000334 -0.000000967 13 6 -0.000000667 -0.000000530 -0.000000702 14 6 -0.000000622 -0.000000003 -0.000000331 15 6 -0.000000658 0.000000325 0.000000119 16 6 -0.000001170 0.000000820 0.000000249 17 6 -0.000001221 0.000001212 0.000000564 18 6 -0.000000750 0.000001207 0.000000754 19 6 -0.000000272 0.000000841 0.000000558 20 6 -0.000000227 0.000000381 0.000000266 21 6 -0.000000054 -0.000000088 -0.000000111 22 6 0.000000018 -0.000000150 -0.000000067 23 6 0.000000018 -0.000000213 -0.000000195 24 6 0.000000622 -0.000000214 0.000000054 25 6 0.000001158 -0.000000250 0.000000225 26 6 0.000001182 -0.000000343 0.000000183 27 6 0.000001713 -0.000000375 0.000000355 28 6 0.000002269 -0.000000340 0.000000602 29 6 0.000002275 -0.000000262 0.000000660 30 6 0.000001719 -0.000000220 0.000000467 31 6 0.000002841 -0.000000383 0.000000767 32 1 -0.000001769 -0.000000117 -0.000000786 33 1 -0.000001960 -0.000000381 -0.000001095 34 1 -0.000001582 0.000000821 0.000000092 35 1 -0.000000765 0.000001540 0.000001043 36 1 0.000000366 -0.000000131 0.000000035 37 1 -0.000000110 -0.000000224 -0.000000247 38 1 0.000000760 -0.000000356 -0.000000008 39 1 0.000001735 -0.000000431 0.000000299 40 1 0.000002688 -0.000000239 0.000000836 41 1 0.000001712 -0.000000167 0.000000523 42 1 -0.000000238 -0.000000654 -0.000000656 43 1 -0.000000703 -0.000000818 -0.000000977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003292 RMS 0.000000947 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 195 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= -3.59D-11 DEPred=-3.79D-12 R= 9.48D+00 Trust test= 9.48D+00 RLast= 7.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-4.12597060D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002617 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91887 -0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 -0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 -0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 -0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 -0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 -0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85223 -0.00000 0.00000 -0.00000 -0.00000 -2.85223 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09301 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90182 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00000 -0.00000 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07766 -0.00000 0.00000 -0.00004 -0.00004 -3.07770 D80 0.06462 -0.00000 0.00000 -0.00004 -0.00004 0.06457 D81 0.07535 -0.00000 0.00000 -0.00004 -0.00004 0.07531 D82 -3.06556 -0.00000 0.00000 -0.00004 -0.00004 -3.06560 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00000 -0.00000 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 -0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 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=-4.351709D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233980 5.336064 7.763115 2 9 0 -0.209404 7.358268 1.454108 3 9 0 3.029548 10.099841 4.840812 4 8 0 2.783136 5.893664 5.091164 5 1 0 1.838050 5.707569 5.036013 6 7 0 4.851968 6.240116 1.504166 7 7 0 4.808761 8.241240 2.550049 8 7 0 4.710840 7.232909 3.444442 9 7 0 1.916311 7.709220 8.767770 10 7 0 -0.156717 9.187810 15.911223 11 6 0 4.895023 7.593334 1.406763 12 6 0 4.725923 6.052027 2.801494 13 6 0 4.463371 7.507985 4.834620 14 6 0 2.973946 7.286569 5.178664 15 6 0 2.074388 8.054478 4.161653 16 6 0 1.282075 7.344780 3.260265 17 6 0 0.549351 8.050801 2.323643 18 6 0 0.525395 9.443960 2.303934 19 6 0 1.347033 10.131584 3.171368 20 6 0 2.119878 9.440129 4.055791 21 6 0 2.621986 7.813804 6.505054 22 6 0 2.249860 7.098282 7.625130 23 6 0 1.780213 5.496556 9.376804 24 6 0 1.658579 6.838349 9.749277 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069383 6.441028 12.146908 27 6 0 0.701799 6.917129 13.391354 28 6 0 0.532258 8.290732 13.584710 29 6 0 0.734614 9.179572 12.524848 30 6 0 1.101638 8.693342 11.284921 31 6 0 0.152068 8.786248 14.868938 32 1 0 4.999117 8.114562 0.469851 33 1 0 4.645945 5.110884 3.316837 34 1 0 1.267084 6.266242 3.226290 35 1 0 -0.180101 9.936445 1.642546 36 1 0 2.637967 8.887359 6.627330 37 1 0 1.614067 4.623521 9.985538 38 1 0 1.201872 5.376797 12.016263 39 1 0 0.546989 6.233939 14.213248 40 1 0 0.602804 10.240440 12.678931 41 1 0 1.259911 9.370019 10.458572 42 1 0 4.745250 8.537400 5.020324 43 1 0 5.057016 6.840065 5.455604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061375 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443751 4.555198 0.964812 0.000000 6 N 6.844385 5.183652 5.417739 4.155315 4.673462 7 N 6.499662 5.211785 3.444938 4.008931 4.628675 8 N 5.327645 5.309044 3.604982 2.867283 3.621144 9 N 2.596559 7.624401 4.730261 4.191070 4.235416 10 N 9.324325 14.572515 11.555868 11.686223 11.591435 11 C 7.251181 5.110056 4.642765 4.574249 5.106138 12 C 5.598220 5.280073 4.839557 3.007007 3.667634 13 C 4.273582 5.769325 2.962028 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408634 1.950346 15 C 4.515061 3.609878 2.357350 2.456711 2.515620 16 C 5.021626 2.342412 3.625211 2.776889 2.478477 17 C 6.308378 1.345883 4.084860 4.159592 3.808994 18 C 7.042495 2.369018 3.624460 5.046845 4.811230 19 C 6.698345 3.614244 2.370423 4.869083 4.825962 20 C 5.531783 4.065520 1.370758 3.753574 3.869401 21 C 2.805792 5.808299 2.856881 2.389977 2.684933 22 C 1.767684 6.648089 4.167697 2.855954 2.967693 23 C 1.683940 8.378166 6.582271 4.419306 4.346302 24 C 2.555932 8.518775 6.050613 4.884166 4.850333 25 C 3.983919 9.739920 7.053200 6.339976 6.281830 26 C 4.668498 10.807988 8.402869 7.281489 7.189829 27 C 6.043543 11.980098 9.415935 8.618155 8.518557 28 C 6.746620 12.188973 9.271735 9.107838 9.025411 29 C 6.300378 11.259202 8.072052 8.381724 8.327967 30 C 4.995661 10.007305 6.871799 7.002018 6.964624 31 C 8.168895 13.495461 10.515166 10.530642 10.440652 32 H 8.279961 5.354385 5.189012 5.585651 6.052752 33 H 5.063366 5.665237 5.461221 2.689059 3.346024 34 H 4.731057 2.552091 4.517681 2.432074 1.978185 35 H 8.028242 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142713 7.646037 5.189883 5.071797 38 H 4.376776 10.838683 8.782633 7.122116 7.016980 39 H 6.727283 12.830897 10.437953 9.398327 9.282540 40 H 7.132944 11.617369 8.206397 9.012354 8.971452 41 H 4.948444 9.342719 5.934937 6.573760 6.569013 42 H 4.906927 6.217463 2.327462 3.293060 4.057093 43 H 3.944130 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970966 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799755 14.336607 13 C 3.584748 2.424092 1.438577 4.690169 12.118505 14 C 4.257225 3.344781 2.455037 3.765490 11.340352 15 C 4.250775 3.179456 2.853111 4.621743 12.013104 16 C 4.128959 3.707501 3.435530 5.555869 12.865210 17 C 4.739476 4.269672 4.386699 6.596365 13.653339 18 C 5.442746 4.455820 4.869030 6.835580 13.626782 19 C 5.496149 3.992868 4.448829 6.124674 12.862965 20 C 4.920893 3.306763 3.458128 5.023966 12.074677 21 C 5.697209 4.539466 3.750746 2.372510 9.903792 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483336 7.956757 6.840791 2.298984 7.750851 24 C 8.862137 7.982521 7.015905 1.337236 6.839945 25 C 10.280803 9.280531 8.375349 2.432201 5.372172 26 C 11.296737 10.455784 9.466795 3.707313 4.818527 27 C 12.609023 11.668517 10.729081 4.845613 3.498969 28 C 12.992477 11.834469 11.018374 5.045460 2.586909 29 C 12.126353 10.815533 10.102161 4.204043 3.501724 30 C 10.758553 9.499745 8.753989 2.822806 4.819816 31 C 14.394060 13.180927 12.398160 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314732 33 H 2.145550 3.227011 2.126848 6.626834 14.082097 34 H 3.977158 4.111130 3.583502 5.762958 13.094667 35 H 6.245295 5.346590 5.871732 7.753986 14.288322 36 H 6.177095 4.664122 4.143041 2.547604 9.700062 37 H 9.221228 8.864562 7.693169 3.331043 7.686491 38 H 11.161214 10.527292 9.446382 4.062428 5.616075 39 H 13.418407 12.578639 11.588908 5.805577 3.479034 40 H 12.606877 11.148144 10.544999 4.840408 3.483190 41 H 10.143005 8.741465 8.103960 2.459253 5.636616 42 H 4.201460 2.488775 2.046042 4.767823 11.960936 43 H 4.001980 3.235301 2.078205 4.646494 11.917000 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706990 3.553291 2.558529 1.394249 17 C 4.464842 4.654803 4.681796 3.822807 2.388312 18 C 4.829429 5.421920 5.065573 4.349001 2.789473 19 C 4.705824 5.310037 4.400141 3.843200 2.413313 20 C 4.257867 4.454657 3.135557 2.574508 1.390433 21 C 5.586401 4.609422 2.504910 1.470089 2.418535 22 C 6.775696 5.522048 3.585308 2.558310 3.597329 23 C 8.810225 7.226373 5.645938 4.717364 5.816124 24 C 8.980096 7.635352 5.698169 4.777196 5.733534 25 C 10.333737 9.060110 7.016695 6.142638 7.003921 26 C 11.459234 10.042827 8.131857 7.273151 8.208383 27 C 12.714983 11.361651 9.365694 8.529209 9.400263 28 C 12.954631 11.784582 9.624469 8.810890 9.551334 29 C 11.976518 10.966117 8.708470 7.909772 8.544230 30 C 10.638505 9.595860 7.369715 6.539948 7.217710 31 C 14.323017 13.191638 10.995855 10.203599 10.903062 32 H 1.077182 3.124939 4.439164 5.192284 4.710314 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270104 3.491405 3.787466 2.786791 2.173575 35 H 5.594877 6.364034 6.135845 5.428994 3.869163 36 H 5.832934 5.199586 2.906645 2.184959 2.662870 37 H 9.652971 7.958315 6.555198 5.661019 6.775028 38 H 11.450497 9.888723 8.170393 7.317119 8.344229 39 H 13.592623 12.154206 10.243041 9.413918 10.328692 40 H 12.348768 11.493767 9.159885 8.402480 8.915605 41 H 9.914933 9.036214 6.734847 5.929259 6.484228 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541750 4.672920 4.970161 4.255709 2.982605 22 C 4.477658 5.648433 6.065568 5.463699 4.270986 23 C 6.409066 7.601728 8.196466 7.757484 6.631766 24 C 6.519625 7.605293 7.969094 7.362835 6.276770 25 C 7.820443 8.817035 9.060650 8.394185 7.386407 26 C 8.935011 9.967866 10.305225 9.708636 8.692774 27 C 10.156700 11.126665 11.373076 10.732993 9.773904 28 C 10.394768 11.263636 11.339571 10.606143 9.728409 29 C 9.460374 10.265137 10.226474 9.421729 8.585556 30 C 8.139182 9.001244 9.030704 8.243694 7.338585 31 C 11.752278 12.573112 12.587743 11.835160 11.010176 32 H 4.711198 4.820896 5.014515 4.970342 4.786033 33 H 4.038455 5.139225 6.064689 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893363 2.680818 37 H 7.262559 8.460763 9.133941 8.766012 7.656204 38 H 8.974791 10.075860 10.551244 10.042969 8.984571 39 H 11.033683 12.027623 12.334361 11.736900 10.766966 40 H 9.877121 10.584393 10.405812 9.537267 8.792073 41 H 7.477814 8.271777 8.187985 7.327408 6.460655 42 H 4.063709 5.011431 5.099785 4.184249 2.939017 43 H 4.395956 5.620863 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719320 3.011774 2.500730 1.397178 27 C 7.205017 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253065 2.785265 29 C 6.454876 5.534887 4.956619 3.746843 2.414286 30 C 5.092365 4.154118 3.784285 2.471717 1.397916 31 C 8.775004 7.728046 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825941 9.944631 11.274392 33 H 4.644019 5.315296 6.714489 7.299643 8.749060 34 H 3.870529 4.583441 6.219690 6.559721 7.924873 35 H 6.000106 7.053453 9.130947 8.871192 9.900861 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478534 1.077196 2.227838 2.931297 38 H 6.191054 4.831546 2.704729 2.735678 2.158688 39 H 8.137435 6.859311 5.045370 4.639825 3.394118 40 H 6.934149 6.174694 5.898709 4.612131 3.394926 41 H 4.461766 3.764197 4.055200 2.659209 2.141463 42 H 2.690030 3.883690 6.084167 5.897229 7.090287 43 H 2.824692 3.557197 5.283774 5.475857 6.797074 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422923 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447207 3.708840 32 H 12.433712 13.669895 13.855807 12.831337 11.510477 33 H 9.619316 10.968806 11.509260 10.800010 9.427963 34 H 8.924520 10.201555 10.579952 9.758801 8.417821 35 H 11.140951 12.162586 12.076055 10.946875 9.806302 36 H 6.237847 7.306338 7.293498 6.203939 4.908269 37 H 2.876027 4.206239 5.250979 5.289531 4.302839 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288243 9.436573 9.547714 8.533198 7.248821 43 H 7.799615 9.052623 9.415956 8.609917 7.284270 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928815 4.153570 0.000000 34 H 11.964319 4.994229 3.572080 0.000000 35 H 13.280465 5.614158 7.027091 4.251232 0.000000 36 H 8.608950 6.639789 5.408614 4.507399 5.821526 37 H 6.581286 10.686171 7.341756 6.964651 10.052449 38 H 4.567735 12.459296 9.360147 8.835099 11.415526 39 H 2.664615 14.568430 11.695917 11.010578 13.124777 40 H 2.667203 13.149470 11.415259 10.275599 11.068295 41 H 4.584696 10.739292 8.978298 7.870158 8.950798 42 H 10.869887 4.577122 3.827890 4.524859 6.133987 43 H 10.791524 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589918 2.204806 0.000000 39 H 8.304154 4.648186 2.447511 0.000000 40 H 6.526453 6.310847 4.945001 4.290606 0.000000 41 H 4.100050 4.783140 4.286676 4.943769 2.473745 42 H 2.673122 7.055218 8.455064 10.365384 8.872117 43 H 3.378780 6.106330 7.748905 9.869350 9.142156 41 42 43 41 H 0.000000 42 H 6.512709 0.000000 43 H 6.771142 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356216 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709255312 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357133401 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2857 2711. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2963 851. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000542 -0.000000146 -0.000000354 2 9 -0.000001734 0.000001591 0.000000695 3 9 0.000000230 -0.000000029 0.000000065 4 8 -0.000001137 0.000000024 -0.000000416 5 1 -0.000001228 0.000000380 -0.000000160 6 7 -0.000002125 -0.000000220 -0.000000985 7 7 -0.000001103 -0.000000326 -0.000000720 8 7 -0.000001163 -0.000000428 -0.000000800 9 7 0.000000602 -0.000000172 0.000000106 10 7 0.000003292 -0.000000414 0.000000929 11 6 -0.000001655 -0.000000197 -0.000000825 12 6 -0.000001789 -0.000000344 -0.000001008 13 6 -0.000000648 -0.000000520 -0.000000716 14 6 -0.000000642 -0.000000095 -0.000000241 15 6 -0.000000682 0.000000494 0.000000061 16 6 -0.000001217 0.000000798 0.000000218 17 6 -0.000001236 0.000001178 0.000000541 18 6 -0.000000738 0.000001209 0.000000748 19 6 -0.000000205 0.000000748 0.000000638 20 6 -0.000000203 0.000000434 0.000000264 21 6 -0.000000033 -0.000000124 -0.000000106 22 6 0.000000073 -0.000000107 -0.000000122 23 6 0.000000007 -0.000000193 -0.000000142 24 6 0.000000570 -0.000000208 0.000000047 25 6 0.000001184 -0.000000264 0.000000243 26 6 0.000001187 -0.000000321 0.000000169 27 6 0.000001747 -0.000000365 0.000000348 28 6 0.000002273 -0.000000338 0.000000582 29 6 0.000002249 -0.000000274 0.000000646 30 6 0.000001711 -0.000000228 0.000000481 31 6 0.000002832 -0.000000384 0.000000771 32 1 -0.000001767 -0.000000115 -0.000000790 33 1 -0.000001963 -0.000000382 -0.000001089 34 1 -0.000001583 0.000000818 0.000000089 35 1 -0.000000780 0.000001550 0.000001021 36 1 0.000000376 -0.000000125 0.000000032 37 1 -0.000000110 -0.000000233 -0.000000230 38 1 0.000000783 -0.000000367 -0.000000015 39 1 0.000001743 -0.000000431 0.000000310 40 1 0.000002677 -0.000000244 0.000000836 41 1 0.000001693 -0.000000168 0.000000511 42 1 -0.000000241 -0.000000645 -0.000000650 43 1 -0.000000706 -0.000000819 -0.000000984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003292 RMS 0.000000947 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 196 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= 4.23D-11 DEPred=-4.35D-12 R=-9.72D+00 Trust test=-9.72D+00 RLast= 8.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-4.63493902D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002766 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 -0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 0.00000 0.00000 2.91887 R19 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 -0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 -0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 -0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 -0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 -0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 -0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 -0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 -0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 -0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 -0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 -0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13431 D5 -2.85223 0.00000 0.00000 0.00000 0.00000 -2.85223 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09302 D46 -3.03093 0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90182 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08543 D59 3.13766 -0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00000 0.00000 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07770 0.00000 0.00000 0.00004 0.00004 -3.07765 D80 0.06457 0.00000 0.00000 0.00004 0.00004 0.06462 D81 0.07531 0.00000 0.00000 0.00005 0.00005 0.07535 D82 -3.06560 0.00000 0.00000 0.00004 0.00004 -3.06556 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.864412D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233965 5.336064 7.763113 2 9 0 -0.209397 7.358289 1.454097 3 9 0 3.029559 10.099841 4.840816 4 8 0 2.783123 5.893664 5.091162 5 1 0 1.838036 5.707575 5.036009 6 7 0 4.851963 6.240106 1.504169 7 7 0 4.808768 8.241229 2.550053 8 7 0 4.710838 7.232898 3.444445 9 7 0 1.916307 7.709221 8.767770 10 7 0 -0.156709 9.187806 15.911228 11 6 0 4.895028 7.593323 1.406767 12 6 0 4.725915 6.052017 2.801496 13 6 0 4.463368 7.507975 4.834623 14 6 0 2.973940 7.286568 5.178664 15 6 0 2.074390 8.054483 4.161651 16 6 0 1.282075 7.344791 3.260260 17 6 0 0.549359 8.050817 2.323636 18 6 0 0.525411 9.443976 2.303928 19 6 0 1.347050 10.131594 3.171366 20 6 0 2.119888 9.440134 4.055791 21 6 0 2.621982 7.813804 6.505053 22 6 0 2.249852 7.098283 7.625130 23 6 0 1.780201 5.496557 9.376802 24 6 0 1.658574 6.838350 9.749277 25 6 0 1.271825 7.320941 11.080666 26 6 0 1.069431 6.441031 12.146921 27 6 0 0.701849 6.917131 13.391367 28 6 0 0.532261 8.290730 13.584712 29 6 0 0.734568 9.179567 12.524839 30 6 0 1.101590 8.693338 11.284911 31 6 0 0.152074 8.786245 14.868942 32 1 0 4.999128 8.114551 0.469855 33 1 0 4.645930 5.110874 3.316839 34 1 0 1.267079 6.266253 3.226284 35 1 0 -0.180079 9.936465 1.642537 36 1 0 2.637969 8.887359 6.627331 37 1 0 1.614048 4.623523 9.985536 38 1 0 1.201959 5.376804 12.016284 39 1 0 0.547078 6.233944 14.213271 40 1 0 0.602721 10.240432 12.678913 41 1 0 1.259825 9.370013 10.458552 42 1 0 4.745252 8.537389 5.020328 43 1 0 5.057008 6.840052 5.455608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061380 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780625 4.443752 4.555198 0.964812 0.000000 6 N 6.844383 5.183648 5.417741 4.155314 4.673461 7 N 6.499660 5.211783 3.444940 4.008931 4.628675 8 N 5.327643 5.309042 3.604984 2.867283 3.621144 9 N 2.596559 7.624407 4.730260 4.191070 4.235417 10 N 9.324324 14.572526 11.555870 11.686223 11.591436 11 C 7.251180 5.110053 4.642768 4.574248 5.106138 12 C 5.598218 5.280070 4.839558 3.007006 3.667634 13 C 4.273580 5.769324 2.962029 2.344149 3.189729 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515063 3.609878 2.357350 2.456711 2.515620 16 C 5.021629 2.342413 3.625211 2.776889 2.478478 17 C 6.308382 1.345883 4.084861 4.159593 3.808995 18 C 7.042499 2.369018 3.624460 5.046846 4.811231 19 C 6.698348 3.614244 2.370423 4.869083 4.825962 20 C 5.531785 4.065521 1.370758 3.753574 3.869401 21 C 2.805791 5.808301 2.856881 2.389977 2.684933 22 C 1.767684 6.648094 4.167697 2.855954 2.967694 23 C 1.683940 8.378174 6.582271 4.419305 4.346304 24 C 2.555932 8.518783 6.050613 4.884166 4.850335 25 C 3.983919 9.739929 7.053200 6.339976 6.281832 26 C 4.668497 10.808017 8.402866 7.281489 7.189838 27 C 6.043542 11.980125 9.415933 8.618155 8.518565 28 C 6.746619 12.188984 9.271737 9.107837 9.025412 29 C 6.300377 11.259194 8.072057 8.381724 8.327962 30 C 4.995661 10.007294 6.871803 7.002018 6.964618 31 C 8.168894 13.495472 10.515168 10.530642 10.440653 32 H 8.279959 5.354381 5.189015 5.585651 6.052752 33 H 5.063362 5.665234 5.461222 2.689058 3.346023 34 H 4.731061 2.552091 4.517681 2.432074 1.978186 35 H 8.028247 2.585220 4.534033 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142721 7.646037 5.189884 5.071800 38 H 4.376775 10.838726 8.782627 7.122116 7.016996 39 H 6.727282 12.830936 10.437949 9.398328 9.282552 40 H 7.132943 11.617348 8.206404 9.012353 8.971442 41 H 4.948443 9.342690 5.934945 6.573759 6.568999 42 H 4.906925 6.217461 2.327463 3.293061 4.057093 43 H 3.944126 6.634431 3.887768 2.489783 3.438074 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799753 14.336605 13 C 3.584748 2.424092 1.438577 4.690167 12.118503 14 C 4.257224 3.344781 2.455037 3.765490 11.340353 15 C 4.250774 3.179456 2.853111 4.621746 12.013109 16 C 4.128957 3.707499 3.435529 5.555873 12.865216 17 C 4.739473 4.269670 4.386698 6.596371 13.653349 18 C 5.442743 4.455819 4.869029 6.835585 13.626794 19 C 5.496148 3.992868 4.448829 6.124679 12.862974 20 C 4.920893 3.306764 3.458129 5.023968 12.074682 21 C 5.697208 4.539466 3.750746 2.372510 9.903794 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483333 7.956755 6.840788 2.298984 7.750849 24 C 8.862135 7.982520 7.015903 1.337236 6.839944 25 C 10.280801 9.280530 8.375346 2.432201 5.372172 26 C 11.296729 10.455774 9.466783 3.707312 4.818527 27 C 12.609016 11.668509 10.729071 4.845613 3.498969 28 C 12.992475 11.834469 11.018373 5.045460 2.586909 29 C 12.126357 10.815542 10.102168 4.204045 3.501724 30 C 10.758557 9.499753 8.753997 2.822808 4.819816 31 C 14.394059 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314733 33 H 2.145550 3.227011 2.126848 6.626832 14.082093 34 H 3.977155 4.111128 3.583501 5.762962 13.094673 35 H 6.245292 5.346588 5.871730 7.753993 14.288337 36 H 6.177095 4.664123 4.143041 2.547604 9.700064 37 H 9.221226 8.864561 7.693167 3.331043 7.686487 38 H 11.161199 10.527275 9.446361 4.062425 5.616076 39 H 13.418396 12.578627 11.588892 5.805576 3.479034 40 H 12.606885 11.148159 10.545012 4.840410 3.483190 41 H 10.143014 8.741482 8.103977 2.459256 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960935 43 H 4.001980 3.235300 2.078205 4.646491 11.916996 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541412 1.559871 0.000000 16 C 4.068247 3.706988 3.553290 2.558529 1.394249 17 C 4.464839 4.654801 4.681795 3.822807 2.388312 18 C 4.829427 5.421918 5.065572 4.349001 2.789473 19 C 4.705823 5.310036 4.400141 3.843200 2.413313 20 C 4.257868 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504909 1.470089 2.418536 22 C 6.775696 5.522046 3.585307 2.558310 3.597331 23 C 8.810224 7.226370 5.645935 4.717364 5.816127 24 C 8.980094 7.635349 5.698166 4.777195 5.733537 25 C 10.333736 9.060107 7.016692 6.142638 7.003925 26 C 11.459226 10.042816 8.131843 7.273149 8.208392 27 C 12.714976 11.361641 9.365681 8.529208 9.400271 28 C 12.954631 11.784580 9.624467 8.810891 9.551338 29 C 11.976524 10.966121 8.708478 7.909774 8.544229 30 C 10.638512 9.595865 7.369725 6.539951 7.217708 31 C 14.323017 13.191636 10.995853 10.203600 10.903066 32 H 1.077182 3.124939 4.439164 5.192285 4.710314 33 H 3.142129 1.075976 2.843078 3.315959 3.998920 34 H 4.270102 3.491402 3.787465 2.786791 2.173575 35 H 5.594874 6.364032 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906645 2.184959 2.662871 37 H 9.652969 7.958312 6.555196 5.661019 6.775031 38 H 11.450483 9.888705 8.170369 7.317114 8.344241 39 H 13.592613 12.154192 10.243023 9.413916 10.328703 40 H 12.348780 11.493777 9.159902 8.402484 8.915601 41 H 9.914945 9.036226 6.734868 5.929263 6.484219 42 H 3.737849 3.331765 1.083346 2.174205 2.846757 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541752 4.672921 4.970163 4.255711 2.982605 22 C 4.477661 5.648436 6.065572 5.463702 4.270988 23 C 6.409071 7.601735 8.196473 7.757489 6.631768 24 C 6.519630 7.605300 7.969101 7.362841 6.276773 25 C 7.820449 8.817043 9.060658 8.394191 7.386410 26 C 8.935029 9.967889 10.305248 9.708651 8.692782 27 C 10.156716 11.126688 11.373099 10.733009 9.773913 28 C 10.394775 11.263645 11.339582 10.606151 9.728414 29 C 9.460370 10.265132 10.226470 9.421728 8.585557 30 C 8.139175 9.001236 9.030697 8.243691 7.338584 31 C 11.752284 12.573122 12.587754 11.835169 11.010182 32 H 4.711196 4.820893 5.014512 4.970341 4.786034 33 H 4.038453 5.139223 6.064688 6.009276 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844021 3.893364 2.680818 37 H 7.262565 8.460770 9.133948 8.766017 7.656206 38 H 8.974817 10.075895 10.551277 10.042990 8.984581 39 H 11.033705 12.027654 12.334392 11.736921 10.766977 40 H 9.877109 10.584377 10.405798 9.537260 8.792071 41 H 7.477796 8.271753 8.187962 7.327394 6.460648 42 H 4.063708 5.011429 5.099783 4.184247 2.939016 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547542 1.468014 0.000000 26 C 6.010456 4.719319 3.011774 2.500729 1.397178 27 C 7.205016 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203005 4.253064 2.785264 29 C 6.454879 5.534888 4.956617 3.746843 2.414286 30 C 5.092368 4.154119 3.784283 2.471717 1.397916 31 C 8.775005 7.728047 6.605788 5.681092 4.213312 32 H 6.493450 7.732352 9.825940 9.944630 11.274392 33 H 4.644018 5.315294 6.714485 7.299639 8.749056 34 H 3.870530 4.583444 6.219695 6.559726 7.924879 35 H 6.000108 7.053457 9.130955 8.871200 9.900872 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931295 38 H 6.191049 4.831542 2.704730 2.735677 2.158687 39 H 8.137432 6.859310 5.045370 4.639825 3.394118 40 H 6.934153 6.174696 5.898707 4.612131 3.394926 41 H 4.461772 3.764199 4.055198 2.659209 2.141463 42 H 2.690030 3.883689 6.084165 5.897226 7.090285 43 H 2.824691 3.557194 5.283769 5.475852 6.797068 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447207 3.708840 32 H 12.433706 13.669890 13.855808 12.831343 11.510483 33 H 9.619304 10.968795 11.509256 10.800013 9.427967 34 H 8.924538 10.201571 10.579958 9.758796 8.417814 35 H 11.140979 12.162614 12.076068 10.946870 9.806294 36 H 6.237844 7.306336 7.293499 6.203944 4.908274 37 H 2.876026 4.206238 5.250976 5.289526 4.302834 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288227 9.436559 9.547713 8.533210 7.248834 43 H 7.799593 9.052603 9.415952 8.609928 7.284283 31 32 33 34 35 31 C 0.000000 32 H 15.207853 0.000000 33 H 12.928812 4.153570 0.000000 34 H 11.964325 4.994226 3.572077 0.000000 35 H 13.280479 5.614155 7.027089 4.251232 0.000000 36 H 8.608952 6.639790 5.408614 4.507400 5.821528 37 H 6.581282 10.686170 7.341753 6.964657 10.052457 38 H 4.567735 12.459284 9.360128 8.835126 11.415566 39 H 2.664615 14.568422 11.695901 11.010601 13.124815 40 H 2.667203 13.149481 11.415268 10.275586 11.068277 41 H 4.584696 10.739303 8.978309 7.870139 8.950772 42 H 10.869886 4.577122 3.827890 4.524858 6.133985 43 H 10.791520 5.146400 2.780894 4.434263 7.180136 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589911 2.204810 0.000000 39 H 8.304151 4.648185 2.447511 0.000000 40 H 6.526460 6.310842 4.945002 4.290606 0.000000 41 H 4.100060 4.783136 4.286676 4.943769 2.473746 42 H 2.673122 7.055216 8.455035 10.365362 8.872139 43 H 3.378779 6.106327 7.748868 9.869321 9.142177 41 42 43 41 H 0.000000 42 H 6.512737 0.000000 43 H 6.771171 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356219 0.0584773 0.0557155 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708393075 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356271149 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3032. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2526 798. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3032. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 1928 1813. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000524 -0.000000136 -0.000000306 2 9 -0.000001738 0.000001570 0.000000681 3 9 0.000000285 -0.000000011 0.000000100 4 8 -0.000001159 0.000000039 -0.000000424 5 1 -0.000001232 0.000000360 -0.000000157 6 7 -0.000002102 -0.000000190 -0.000001016 7 7 -0.000001083 -0.000000343 -0.000000705 8 7 -0.000001190 -0.000000414 -0.000000844 9 7 0.000000611 -0.000000160 0.000000074 10 7 0.000003292 -0.000000418 0.000000916 11 6 -0.000001680 -0.000000219 -0.000000832 12 6 -0.000001783 -0.000000333 -0.000000964 13 6 -0.000000669 -0.000000531 -0.000000701 14 6 -0.000000620 0.000000004 -0.000000337 15 6 -0.000000658 0.000000313 0.000000122 16 6 -0.000001166 0.000000823 0.000000251 17 6 -0.000001219 0.000001216 0.000000566 18 6 -0.000000751 0.000001205 0.000000755 19 6 -0.000000278 0.000000848 0.000000549 20 6 -0.000000231 0.000000375 0.000000267 21 6 -0.000000055 -0.000000087 -0.000000112 22 6 0.000000014 -0.000000152 -0.000000062 23 6 0.000000018 -0.000000215 -0.000000199 24 6 0.000000626 -0.000000214 0.000000054 25 6 0.000001157 -0.000000249 0.000000224 26 6 0.000001182 -0.000000345 0.000000183 27 6 0.000001711 -0.000000378 0.000000355 28 6 0.000002269 -0.000000341 0.000000602 29 6 0.000002277 -0.000000259 0.000000658 30 6 0.000001720 -0.000000220 0.000000465 31 6 0.000002840 -0.000000381 0.000000772 32 1 -0.000001769 -0.000000117 -0.000000786 33 1 -0.000001959 -0.000000381 -0.000001095 34 1 -0.000001582 0.000000821 0.000000092 35 1 -0.000000763 0.000001539 0.000001045 36 1 0.000000366 -0.000000132 0.000000035 37 1 -0.000000110 -0.000000223 -0.000000248 38 1 0.000000758 -0.000000355 -0.000000008 39 1 0.000001734 -0.000000431 0.000000299 40 1 0.000002689 -0.000000238 0.000000836 41 1 0.000001713 -0.000000167 0.000000524 42 1 -0.000000237 -0.000000655 -0.000000656 43 1 -0.000000703 -0.000000818 -0.000000976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003292 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000069 RMS 0.000000015 Search for a local minimum. Step number 197 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 DE= -1.50D-11 DEPred=-4.86D-12 R= 3.08D+00 Trust test= 3.08D+00 RLast= 9.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-5.35977791D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002972 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91887 -0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 -0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 -0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 -0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 -0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 -0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 -0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 -0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85223 -0.00000 0.00000 -0.00000 -0.00000 -2.85223 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09302 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90182 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08543 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00000 -0.00000 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07765 -0.00000 0.00000 -0.00005 -0.00005 -3.07770 D80 0.06462 -0.00000 0.00000 -0.00005 -0.00005 0.06457 D81 0.07535 -0.00000 0.00000 -0.00005 -0.00005 0.07530 D82 -3.06556 -0.00000 0.00000 -0.00005 -0.00005 -3.06561 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00000 -0.00000 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 -0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-5.614917D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233982 5.336064 7.763116 2 9 0 -0.209404 7.358266 1.454108 3 9 0 3.029547 10.099841 4.840812 4 8 0 2.783137 5.893664 5.091164 5 1 0 1.838051 5.707568 5.036014 6 7 0 4.851968 6.240117 1.504166 7 7 0 4.808760 8.241241 2.550049 8 7 0 4.710840 7.232910 3.444441 9 7 0 1.916311 7.709220 8.767770 10 7 0 -0.156718 9.187811 15.911223 11 6 0 4.895023 7.593334 1.406763 12 6 0 4.725924 6.052028 2.801494 13 6 0 4.463371 7.507985 4.834620 14 6 0 2.973946 7.286569 5.178664 15 6 0 2.074388 8.054477 4.161653 16 6 0 1.282075 7.344779 3.260266 17 6 0 0.549350 8.050799 2.323643 18 6 0 0.525393 9.443959 2.303935 19 6 0 1.347032 10.131583 3.171369 20 6 0 2.119877 9.440128 4.055791 21 6 0 2.621986 7.813804 6.505054 22 6 0 2.249860 7.098282 7.625131 23 6 0 1.780214 5.496556 9.376804 24 6 0 1.658579 6.838349 9.749278 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069380 6.441027 12.146907 27 6 0 0.701796 6.917129 13.391353 28 6 0 0.532258 8.290733 13.584710 29 6 0 0.734617 9.179573 12.524849 30 6 0 1.101641 8.693342 11.284922 31 6 0 0.152068 8.786248 14.868938 32 1 0 4.999117 8.114563 0.469850 33 1 0 4.645947 5.110885 3.316837 34 1 0 1.267084 6.266241 3.226291 35 1 0 -0.180103 9.936443 1.642546 36 1 0 2.637967 8.887360 6.627330 37 1 0 1.614069 4.623521 9.985539 38 1 0 1.201865 5.376796 12.016261 39 1 0 0.546982 6.233938 14.213246 40 1 0 0.602810 10.240441 12.678932 41 1 0 1.259917 9.370020 10.458573 42 1 0 4.745250 8.537401 5.020324 43 1 0 5.057017 6.840066 5.455604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061375 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443751 4.555198 0.964812 0.000000 6 N 6.844386 5.183653 5.417739 4.155315 4.673462 7 N 6.499662 5.211785 3.444937 4.008931 4.628675 8 N 5.327645 5.309044 3.604982 2.867283 3.621144 9 N 2.596559 7.624401 4.730261 4.191070 4.235415 10 N 9.324325 14.572514 11.555868 11.686223 11.591435 11 C 7.251181 5.110056 4.642765 4.574249 5.106138 12 C 5.598221 5.280073 4.839557 3.007007 3.667634 13 C 4.273583 5.769325 2.962028 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408634 1.950346 15 C 4.515061 3.609878 2.357350 2.456711 2.515620 16 C 5.021625 2.342412 3.625211 2.776889 2.478477 17 C 6.308378 1.345883 4.084860 4.159592 3.808994 18 C 7.042495 2.369018 3.624460 5.046845 4.811230 19 C 6.698345 3.614244 2.370423 4.869083 4.825962 20 C 5.531783 4.065520 1.370758 3.753574 3.869401 21 C 2.805792 5.808299 2.856881 2.389977 2.684932 22 C 1.767684 6.648089 4.167697 2.855954 2.967693 23 C 1.683940 8.378165 6.582271 4.419306 4.346301 24 C 2.555932 8.518774 6.050613 4.884166 4.850333 25 C 3.983919 9.739919 7.053200 6.339976 6.281830 26 C 4.668498 10.807986 8.402869 7.281489 7.189828 27 C 6.043543 11.980096 9.415935 8.618155 8.518557 28 C 6.746620 12.188972 9.271735 9.107838 9.025411 29 C 6.300378 11.259202 8.072052 8.381724 8.327967 30 C 4.995661 10.007305 6.871798 7.002018 6.964625 31 C 8.168895 13.495460 10.515166 10.530642 10.440652 32 H 8.279961 5.354385 5.189012 5.585651 6.052752 33 H 5.063366 5.665237 5.461221 2.689059 3.346024 34 H 4.731057 2.552091 4.517681 2.432074 1.978185 35 H 8.028241 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142712 7.646037 5.189883 5.071797 38 H 4.376776 10.838679 8.782633 7.122116 7.016979 39 H 6.727283 12.830894 10.437953 9.398327 9.282539 40 H 7.132944 11.617370 8.206397 9.012354 8.971452 41 H 4.948444 9.342721 5.934937 6.573761 6.569014 42 H 4.906927 6.217463 2.327462 3.293060 4.057093 43 H 3.944130 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970966 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799755 14.336608 13 C 3.584748 2.424092 1.438577 4.690169 12.118505 14 C 4.257225 3.344781 2.455037 3.765490 11.340352 15 C 4.250775 3.179456 2.853111 4.621743 12.013104 16 C 4.128959 3.707501 3.435530 5.555869 12.865209 17 C 4.739476 4.269672 4.386699 6.596365 13.653338 18 C 5.442746 4.455820 4.869030 6.835579 13.626782 19 C 5.496149 3.992869 4.448829 6.124674 12.862964 20 C 4.920893 3.306763 3.458128 5.023966 12.074676 21 C 5.697209 4.539466 3.750746 2.372510 9.903792 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483336 7.956757 6.840791 2.298984 7.750851 24 C 8.862137 7.982521 7.015906 1.337236 6.839945 25 C 10.280803 9.280531 8.375349 2.432201 5.372172 26 C 11.296737 10.455784 9.466796 3.707313 4.818527 27 C 12.609024 11.668518 10.729082 4.845613 3.498969 28 C 12.992477 11.834469 11.018374 5.045460 2.586909 29 C 12.126353 10.815533 10.102161 4.204043 3.501724 30 C 10.758552 9.499744 8.753988 2.822806 4.819816 31 C 14.394060 13.180927 12.398160 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314732 33 H 2.145550 3.227011 2.126848 6.626835 14.082097 34 H 3.977158 4.111130 3.583502 5.762958 13.094666 35 H 6.245295 5.346590 5.871732 7.753985 14.288321 36 H 6.177095 4.664122 4.143041 2.547604 9.700062 37 H 9.221228 8.864562 7.693169 3.331043 7.686492 38 H 11.161215 10.527294 9.446383 4.062429 5.616075 39 H 13.418407 12.578640 11.588909 5.805577 3.479034 40 H 12.606876 11.148143 10.544997 4.840408 3.483190 41 H 10.143004 8.741464 8.103959 2.459252 5.636616 42 H 4.201460 2.488775 2.046042 4.767823 11.960936 43 H 4.001980 3.235301 2.078205 4.646494 11.917000 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706990 3.553291 2.558529 1.394249 17 C 4.464842 4.654804 4.681796 3.822807 2.388312 18 C 4.829430 5.421920 5.065573 4.349001 2.789473 19 C 4.705824 5.310037 4.400141 3.843200 2.413313 20 C 4.257867 4.454657 3.135557 2.574508 1.390433 21 C 5.586401 4.609422 2.504910 1.470089 2.418535 22 C 6.775696 5.522048 3.585308 2.558310 3.597329 23 C 8.810225 7.226373 5.645938 4.717364 5.816124 24 C 8.980096 7.635352 5.698169 4.777196 5.733534 25 C 10.333737 9.060110 7.016696 6.142638 7.003921 26 C 11.459235 10.042828 8.131858 7.273151 8.208383 27 C 12.714983 11.361652 9.365695 8.529209 9.400262 28 C 12.954631 11.784582 9.624469 8.810890 9.551334 29 C 11.976517 10.966116 8.708469 7.909772 8.544231 30 C 10.638505 9.595860 7.369715 6.539948 7.217710 31 C 14.323017 13.191638 10.995855 10.203599 10.903062 32 H 1.077182 3.124939 4.439164 5.192284 4.710314 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270105 3.491405 3.787466 2.786791 2.173575 35 H 5.594877 6.364035 6.135845 5.428994 3.869163 36 H 5.832934 5.199586 2.906645 2.184959 2.662870 37 H 9.652971 7.958315 6.555198 5.661019 6.775028 38 H 11.450498 9.888724 8.170395 7.317120 8.344228 39 H 13.592624 12.154207 10.243043 9.413919 10.328691 40 H 12.348768 11.493766 9.159884 8.402480 8.915606 41 H 9.914932 9.036213 6.734845 5.929258 6.484228 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541750 4.672920 4.970161 4.255709 2.982605 22 C 4.477657 5.648433 6.065567 5.463699 4.270986 23 C 6.409065 7.601728 8.196465 7.757484 6.631766 24 C 6.519624 7.605292 7.969093 7.362835 6.276770 25 C 7.820442 8.817034 9.060649 8.394184 7.386406 26 C 8.935010 9.967864 10.305223 9.708635 8.692774 27 C 10.156699 11.126663 11.373075 10.732992 9.773904 28 C 10.394768 11.263635 11.339571 10.606142 9.728409 29 C 9.460374 10.265138 10.226474 9.421729 8.585556 30 C 8.139182 9.001244 9.030704 8.243695 7.338585 31 C 11.752277 12.573111 12.587742 11.835159 11.010176 32 H 4.711198 4.820896 5.014515 4.970342 4.786033 33 H 4.038455 5.139225 6.064690 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893363 2.680818 37 H 7.262559 8.460762 9.133941 8.766012 7.656204 38 H 8.974789 10.075858 10.551242 10.042967 8.984570 39 H 11.033681 12.027620 12.334358 11.736898 10.766966 40 H 9.877122 10.584394 10.405813 9.537268 8.792073 41 H 7.477815 8.271779 8.187986 7.327409 6.460655 42 H 4.063709 5.011431 5.099785 4.184249 2.939017 43 H 4.395956 5.620863 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719320 3.011774 2.500730 1.397178 27 C 7.205017 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253065 2.785265 29 C 6.454876 5.534887 4.956619 3.746843 2.414286 30 C 5.092364 4.154118 3.784285 2.471717 1.397916 31 C 8.775004 7.728046 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825941 9.944631 11.274392 33 H 4.644020 5.315296 6.714490 7.299643 8.749060 34 H 3.870529 4.583441 6.219689 6.559721 7.924873 35 H 6.000106 7.053452 9.130946 8.871191 9.900860 36 H 1.080614 2.084953 4.448921 3.860596 4.914488 37 H 4.827793 3.478534 1.077196 2.227838 2.931297 38 H 6.191055 4.831546 2.704729 2.735679 2.158688 39 H 8.137435 6.859311 5.045370 4.639825 3.394118 40 H 6.934148 6.174694 5.898709 4.612131 3.394926 41 H 4.461766 3.764196 4.055200 2.659209 2.141463 42 H 2.690030 3.883690 6.084168 5.897230 7.090287 43 H 2.824692 3.557197 5.283774 5.475857 6.797074 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422923 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447207 3.708840 32 H 12.433713 13.669896 13.855807 12.831337 11.510477 33 H 9.619317 10.968807 11.509261 10.800010 9.427963 34 H 8.924519 10.201554 10.579952 9.758802 8.417822 35 H 11.140948 12.162584 12.076054 10.946875 9.806303 36 H 6.237847 7.306338 7.293497 6.203939 4.908269 37 H 2.876027 4.206239 5.250980 5.289531 4.302839 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288244 9.436574 9.547714 8.533197 7.248820 43 H 7.799617 9.052624 9.415957 8.609916 7.284269 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928816 4.153570 0.000000 34 H 11.964319 4.994229 3.572080 0.000000 35 H 13.280464 5.614159 7.027091 4.251232 0.000000 36 H 8.608950 6.639789 5.408614 4.507399 5.821526 37 H 6.581286 10.686171 7.341757 6.964651 10.052448 38 H 4.567735 12.459297 9.360149 8.835097 11.415523 39 H 2.664615 14.568431 11.695918 11.010576 13.124774 40 H 2.667203 13.149470 11.415259 10.275600 11.068296 41 H 4.584696 10.739291 8.978297 7.870159 8.950800 42 H 10.869887 4.577122 3.827890 4.524860 6.133987 43 H 10.791525 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589918 2.204806 0.000000 39 H 8.304155 4.648186 2.447511 0.000000 40 H 6.526452 6.310848 4.945001 4.290606 0.000000 41 H 4.100050 4.783141 4.286676 4.943769 2.473745 42 H 2.673122 7.055219 8.455066 10.365385 8.872116 43 H 3.378780 6.106331 7.748908 9.869352 9.142154 41 42 43 41 H 0.000000 42 H 6.512707 0.000000 43 H 6.771140 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356216 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709312484 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357190575 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1097. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1198 775. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2480 1691. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000543 -0.000000146 -0.000000358 2 9 -0.000001734 0.000001592 0.000000695 3 9 0.000000225 -0.000000032 0.000000061 4 8 -0.000001136 0.000000022 -0.000000416 5 1 -0.000001228 0.000000382 -0.000000160 6 7 -0.000002126 -0.000000223 -0.000000983 7 7 -0.000001104 -0.000000324 -0.000000721 8 7 -0.000001162 -0.000000429 -0.000000798 9 7 0.000000602 -0.000000173 0.000000108 10 7 0.000003292 -0.000000413 0.000000931 11 6 -0.000001654 -0.000000195 -0.000000823 12 6 -0.000001790 -0.000000345 -0.000001011 13 6 -0.000000646 -0.000000519 -0.000000717 14 6 -0.000000643 -0.000000102 -0.000000234 15 6 -0.000000683 0.000000509 0.000000056 16 6 -0.000001221 0.000000795 0.000000216 17 6 -0.000001238 0.000001174 0.000000539 18 6 -0.000000737 0.000001211 0.000000747 19 6 -0.000000198 0.000000739 0.000000646 20 6 -0.000000200 0.000000440 0.000000263 21 6 -0.000000032 -0.000000126 -0.000000105 22 6 0.000000077 -0.000000104 -0.000000127 23 6 0.000000007 -0.000000191 -0.000000138 24 6 0.000000566 -0.000000208 0.000000047 25 6 0.000001186 -0.000000265 0.000000245 26 6 0.000001187 -0.000000319 0.000000169 27 6 0.000001749 -0.000000362 0.000000348 28 6 0.000002273 -0.000000337 0.000000582 29 6 0.000002246 -0.000000277 0.000000648 30 6 0.000001711 -0.000000228 0.000000483 31 6 0.000002833 -0.000000386 0.000000767 32 1 -0.000001767 -0.000000115 -0.000000790 33 1 -0.000001963 -0.000000382 -0.000001089 34 1 -0.000001583 0.000000817 0.000000089 35 1 -0.000000781 0.000001551 0.000001019 36 1 0.000000377 -0.000000125 0.000000032 37 1 -0.000000110 -0.000000234 -0.000000228 38 1 0.000000785 -0.000000368 -0.000000015 39 1 0.000001744 -0.000000431 0.000000310 40 1 0.000002676 -0.000000244 0.000000836 41 1 0.000001692 -0.000000168 0.000000510 42 1 -0.000000242 -0.000000644 -0.000000650 43 1 -0.000000706 -0.000000819 -0.000000984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003292 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000073 RMS 0.000000016 Search for a local minimum. Step number 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= -6.82D-12 DEPred=-5.61D-12 R= 1.21D+00 Trust test= 1.21D+00 RLast= 9.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-6.07955562D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003157 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 -0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 0.00000 0.00000 2.91887 R19 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 -0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 -0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 -0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 -0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 -0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 -0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 -0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 -0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 -0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 -0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 -0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 -0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13431 D5 -2.85223 0.00000 0.00000 0.00000 0.00000 -2.85223 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09302 D46 -3.03093 0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90182 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08543 D59 3.13766 -0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00001 0.00001 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07770 0.00000 0.00000 0.00005 0.00005 -3.07765 D80 0.06457 0.00000 0.00000 0.00005 0.00005 0.06462 D81 0.07530 0.00000 0.00000 0.00005 0.00005 0.07536 D82 -3.06561 0.00000 0.00000 0.00005 0.00005 -3.06556 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00001 0.00001 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 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 0.000032 0.000004 NO Predicted change in Energy=-6.341068D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233964 5.336064 7.763112 2 9 0 -0.209397 7.358290 1.454097 3 9 0 3.029560 10.099841 4.840816 4 8 0 2.783122 5.893664 5.091162 5 1 0 1.838035 5.707575 5.036009 6 7 0 4.851963 6.240105 1.504170 7 7 0 4.808768 8.241228 2.550053 8 7 0 4.710838 7.232898 3.444445 9 7 0 1.916307 7.709221 8.767770 10 7 0 -0.156709 9.187806 15.911228 11 6 0 4.895028 7.593322 1.406767 12 6 0 4.725914 6.052016 2.801497 13 6 0 4.463368 7.507974 4.834623 14 6 0 2.973940 7.286568 5.178664 15 6 0 2.074390 8.054483 4.161651 16 6 0 1.282075 7.344791 3.260260 17 6 0 0.549359 8.050818 2.323635 18 6 0 0.525412 9.443977 2.303928 19 6 0 1.347052 10.131595 3.171366 20 6 0 2.119889 9.440134 4.055791 21 6 0 2.621982 7.813804 6.505053 22 6 0 2.249852 7.098283 7.625129 23 6 0 1.780200 5.496557 9.376802 24 6 0 1.658573 6.838350 9.749277 25 6 0 1.271825 7.320941 11.080666 26 6 0 1.069434 6.441031 12.146921 27 6 0 0.701853 6.917132 13.391368 28 6 0 0.532261 8.290730 13.584713 29 6 0 0.734565 9.179567 12.524838 30 6 0 1.101587 8.693338 11.284910 31 6 0 0.152074 8.786244 14.868942 32 1 0 4.999128 8.114551 0.469855 33 1 0 4.645929 5.110873 3.316839 34 1 0 1.267078 6.266254 3.226284 35 1 0 -0.180077 9.936467 1.642537 36 1 0 2.637969 8.887359 6.627331 37 1 0 1.614047 4.623523 9.985536 38 1 0 1.201965 5.376804 12.016285 39 1 0 0.547084 6.233944 14.213273 40 1 0 0.602715 10.240431 12.678912 41 1 0 1.259819 9.370012 10.458551 42 1 0 4.745252 8.537388 5.020328 43 1 0 5.057007 6.840051 5.455608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061380 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780625 4.443752 4.555198 0.964812 0.000000 6 N 6.844383 5.183648 5.417741 4.155314 4.673461 7 N 6.499660 5.211783 3.444941 4.008931 4.628675 8 N 5.327642 5.309041 3.604984 2.867283 3.621144 9 N 2.596559 7.624408 4.730260 4.191070 4.235417 10 N 9.324324 14.572527 11.555870 11.686223 11.591436 11 C 7.251180 5.110052 4.642768 4.574248 5.106138 12 C 5.598217 5.280070 4.839558 3.007006 3.667633 13 C 4.273580 5.769324 2.962029 2.344149 3.189729 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515063 3.609878 2.357350 2.456711 2.515620 16 C 5.021629 2.342413 3.625211 2.776889 2.478478 17 C 6.308383 1.345883 4.084861 4.159593 3.808995 18 C 7.042499 2.369018 3.624460 5.046846 4.811231 19 C 6.698348 3.614244 2.370423 4.869083 4.825962 20 C 5.531785 4.065521 1.370758 3.753574 3.869401 21 C 2.805791 5.808301 2.856881 2.389977 2.684933 22 C 1.767684 6.648094 4.167697 2.855954 2.967694 23 C 1.683940 8.378174 6.582271 4.419305 4.346304 24 C 2.555932 8.518783 6.050613 4.884166 4.850335 25 C 3.983919 9.739930 7.053200 6.339976 6.281832 26 C 4.668497 10.808019 8.402866 7.281489 7.189839 27 C 6.043542 11.980127 9.415933 8.618155 8.518566 28 C 6.746619 12.188984 9.271737 9.107837 9.025412 29 C 6.300377 11.259193 8.072057 8.381724 8.327961 30 C 4.995661 10.007293 6.871803 7.002018 6.964618 31 C 8.168894 13.495473 10.515169 10.530642 10.440653 32 H 8.279959 5.354381 5.189015 5.585651 6.052752 33 H 5.063362 5.665234 5.461222 2.689058 3.346023 34 H 4.731061 2.552091 4.517681 2.432074 1.978186 35 H 8.028247 2.585220 4.534033 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142721 7.646037 5.189884 5.071800 38 H 4.376775 10.838729 8.782626 7.122116 7.016997 39 H 6.727282 12.830939 10.437949 9.398328 9.282553 40 H 7.132943 11.617346 8.206405 9.012353 8.971441 41 H 4.948443 9.342688 5.934945 6.573759 6.568998 42 H 4.906925 6.217461 2.327463 3.293061 4.057093 43 H 3.944126 6.634431 3.887768 2.489783 3.438074 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970964 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799753 14.336605 13 C 3.584748 2.424092 1.438577 4.690167 12.118503 14 C 4.257224 3.344781 2.455037 3.765490 11.340353 15 C 4.250774 3.179456 2.853111 4.621746 12.013109 16 C 4.128956 3.707499 3.435529 5.555874 12.865217 17 C 4.739473 4.269670 4.386697 6.596371 13.653349 18 C 5.442743 4.455819 4.869029 6.835586 13.626795 19 C 5.496148 3.992868 4.448829 6.124679 12.862975 20 C 4.920893 3.306764 3.458129 5.023968 12.074683 21 C 5.697208 4.539466 3.750746 2.372510 9.903794 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483333 7.956755 6.840788 2.298984 7.750849 24 C 8.862135 7.982519 7.015903 1.337236 6.839944 25 C 10.280801 9.280530 8.375346 2.432201 5.372172 26 C 11.296728 10.455774 9.466782 3.707312 4.818527 27 C 12.609015 11.668509 10.729070 4.845613 3.498969 28 C 12.992475 11.834469 11.018373 5.045460 2.586909 29 C 12.126357 10.815542 10.102169 4.204045 3.501724 30 C 10.758557 9.499754 8.753997 2.822808 4.819816 31 C 14.394059 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314734 33 H 2.145550 3.227011 2.126848 6.626832 14.082093 34 H 3.977154 4.111128 3.583500 5.762962 13.094673 35 H 6.245292 5.346587 5.871730 7.753993 14.288338 36 H 6.177095 4.664123 4.143041 2.547604 9.700064 37 H 9.221226 8.864561 7.693167 3.331043 7.686487 38 H 11.161198 10.527274 9.446360 4.062425 5.616076 39 H 13.418395 12.578626 11.588891 5.805576 3.479034 40 H 12.606886 11.148160 10.545013 4.840411 3.483190 41 H 10.143015 8.741483 8.103978 2.459256 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960935 43 H 4.001980 3.235300 2.078205 4.646491 11.916996 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541412 1.559871 0.000000 16 C 4.068246 3.706988 3.553290 2.558529 1.394249 17 C 4.464839 4.654801 4.681795 3.822807 2.388312 18 C 4.829427 5.421918 5.065572 4.349001 2.789473 19 C 4.705823 5.310036 4.400141 3.843200 2.413313 20 C 4.257868 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504909 1.470089 2.418536 22 C 6.775696 5.522046 3.585307 2.558310 3.597331 23 C 8.810223 7.226369 5.645935 4.717364 5.816128 24 C 8.980094 7.635349 5.698165 4.777195 5.733537 25 C 10.333736 9.060107 7.016692 6.142638 7.003925 26 C 11.459226 10.042816 8.131842 7.273149 8.208393 27 C 12.714976 11.361641 9.365681 8.529208 9.400272 28 C 12.954631 11.784579 9.624467 8.810891 9.551339 29 C 11.976524 10.966122 8.708479 7.909775 8.544229 30 C 10.638512 9.595866 7.369726 6.539951 7.217708 31 C 14.323017 13.191636 10.995853 10.203600 10.903067 32 H 1.077182 3.124939 4.439164 5.192285 4.710314 33 H 3.142129 1.075976 2.843078 3.315959 3.998919 34 H 4.270102 3.491402 3.787465 2.786791 2.173575 35 H 5.594874 6.364032 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906645 2.184959 2.662871 37 H 9.652969 7.958312 6.555196 5.661019 6.775031 38 H 11.450482 9.888703 8.170367 7.317114 8.344242 39 H 13.592612 12.154191 10.243022 9.413916 10.328704 40 H 12.348780 11.493777 9.159903 8.402484 8.915600 41 H 9.914946 9.036227 6.734870 5.929263 6.484219 42 H 3.737849 3.331765 1.083346 2.174205 2.846757 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541752 4.672922 4.970164 4.255711 2.982605 22 C 4.477661 5.648437 6.065572 5.463702 4.270988 23 C 6.409071 7.601735 8.196473 7.757489 6.631769 24 C 6.519630 7.605300 7.969101 7.362841 6.276773 25 C 7.820449 8.817043 9.060659 8.394192 7.386410 26 C 8.935030 9.967890 10.305250 9.708652 8.692783 27 C 10.156718 11.126689 11.373101 10.733010 9.773913 28 C 10.394775 11.263645 11.339583 10.606152 9.728414 29 C 9.460369 10.265131 10.226469 9.421727 8.585557 30 C 8.139175 9.001235 9.030697 8.243691 7.338584 31 C 11.752285 12.573122 12.587755 11.835169 11.010182 32 H 4.711196 4.820893 5.014512 4.970341 4.786034 33 H 4.038453 5.139223 6.064688 6.009276 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856325 4.844021 3.893365 2.680818 37 H 7.262565 8.460770 9.133948 8.766017 7.656207 38 H 8.974819 10.075897 10.551280 10.042992 8.984581 39 H 11.033707 12.027656 12.334394 11.736922 10.766978 40 H 9.877108 10.584375 10.405797 9.537259 8.792071 41 H 7.477794 8.271752 8.187961 7.327393 6.460648 42 H 4.063708 5.011429 5.099783 4.184247 2.939016 43 H 4.395956 5.620863 6.103185 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547542 1.468014 0.000000 26 C 6.010456 4.719319 3.011774 2.500729 1.397178 27 C 7.205016 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203005 4.253064 2.785264 29 C 6.454879 5.534888 4.956617 3.746843 2.414286 30 C 5.092368 4.154119 3.784283 2.471717 1.397916 31 C 8.775005 7.728047 6.605788 5.681092 4.213312 32 H 6.493450 7.732352 9.825940 9.944630 11.274391 33 H 4.644018 5.315294 6.714485 7.299639 8.749056 34 H 3.870530 4.583444 6.219695 6.559726 7.924879 35 H 6.000108 7.053457 9.130956 8.871201 9.900872 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931295 38 H 6.191049 4.831542 2.704730 2.735677 2.158687 39 H 8.137432 6.859310 5.045370 4.639825 3.394118 40 H 6.934153 6.174696 5.898707 4.612131 3.394926 41 H 4.461772 3.764199 4.055198 2.659209 2.141463 42 H 2.690030 3.883689 6.084164 5.897226 7.090284 43 H 2.824691 3.557194 5.283768 5.475852 6.797068 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447206 3.708840 32 H 12.433706 13.669890 13.855808 12.831344 11.510484 33 H 9.619303 10.968794 11.509256 10.800014 9.427967 34 H 8.924539 10.201572 10.579958 9.758795 8.417814 35 H 11.140981 12.162616 12.076069 10.946870 9.806294 36 H 6.237844 7.306336 7.293499 6.203944 4.908274 37 H 2.876026 4.206237 5.250975 5.289526 4.302834 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288226 9.436558 9.547713 8.533211 7.248835 43 H 7.799592 9.052602 9.415951 8.609928 7.284284 31 32 33 34 35 31 C 0.000000 32 H 15.207854 0.000000 33 H 12.928812 4.153570 0.000000 34 H 11.964326 4.994226 3.572077 0.000000 35 H 13.280480 5.614155 7.027089 4.251232 0.000000 36 H 8.608952 6.639790 5.408614 4.507400 5.821528 37 H 6.581282 10.686170 7.341753 6.964657 10.052457 38 H 4.567735 12.459283 9.360126 8.835128 11.415569 39 H 2.664615 14.568421 11.695900 11.010602 13.124818 40 H 2.667203 13.149482 11.415268 10.275585 11.068276 41 H 4.584696 10.739304 8.978310 7.870137 8.950770 42 H 10.869886 4.577122 3.827890 4.524858 6.133985 43 H 10.791520 5.146400 2.780894 4.434263 7.180136 36 37 38 39 40 36 H 0.000000 37 H 5.523247 0.000000 38 H 6.589911 2.204810 0.000000 39 H 8.304151 4.648185 2.447511 0.000000 40 H 6.526461 6.310842 4.945002 4.290606 0.000000 41 H 4.100060 4.783135 4.286676 4.943769 2.473746 42 H 2.673122 7.055216 8.455033 10.365361 8.872140 43 H 3.378779 6.106326 7.748866 9.869319 9.142178 41 42 43 41 H 0.000000 42 H 6.512739 0.000000 43 H 6.771173 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356219 0.0584773 0.0557155 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708350775 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356228847 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 610. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 2978 2893. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 610. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1692 219. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000522 -0.000000136 -0.000000301 2 9 -0.000001738 0.000001569 0.000000681 3 9 0.000000290 -0.000000010 0.000000103 4 8 -0.000001160 0.000000040 -0.000000424 5 1 -0.000001232 0.000000359 -0.000000157 6 7 -0.000002100 -0.000000188 -0.000001019 7 7 -0.000001081 -0.000000345 -0.000000704 8 7 -0.000001191 -0.000000413 -0.000000847 9 7 0.000000611 -0.000000159 0.000000072 10 7 0.000003293 -0.000000419 0.000000915 11 6 -0.000001682 -0.000000220 -0.000000833 12 6 -0.000001783 -0.000000332 -0.000000961 13 6 -0.000000670 -0.000000532 -0.000000700 14 6 -0.000000619 0.000000011 -0.000000344 15 6 -0.000000657 0.000000299 0.000000126 16 6 -0.000001162 0.000000825 0.000000254 17 6 -0.000001217 0.000001219 0.000000568 18 6 -0.000000751 0.000001204 0.000000756 19 6 -0.000000284 0.000000856 0.000000542 20 6 -0.000000234 0.000000370 0.000000268 21 6 -0.000000056 -0.000000084 -0.000000112 22 6 0.000000010 -0.000000156 -0.000000057 23 6 0.000000019 -0.000000217 -0.000000203 24 6 0.000000631 -0.000000214 0.000000055 25 6 0.000001155 -0.000000248 0.000000222 26 6 0.000001182 -0.000000347 0.000000184 27 6 0.000001709 -0.000000381 0.000000356 28 6 0.000002269 -0.000000342 0.000000604 29 6 0.000002279 -0.000000257 0.000000658 30 6 0.000001720 -0.000000220 0.000000463 31 6 0.000002839 -0.000000380 0.000000775 32 1 -0.000001770 -0.000000117 -0.000000786 33 1 -0.000001959 -0.000000381 -0.000001096 34 1 -0.000001582 0.000000822 0.000000092 35 1 -0.000000762 0.000001538 0.000001046 36 1 0.000000365 -0.000000132 0.000000035 37 1 -0.000000110 -0.000000222 -0.000000250 38 1 0.000000756 -0.000000354 -0.000000007 39 1 0.000001734 -0.000000431 0.000000298 40 1 0.000002689 -0.000000237 0.000000836 41 1 0.000001714 -0.000000167 0.000000525 42 1 -0.000000237 -0.000000656 -0.000000656 43 1 -0.000000702 -0.000000818 -0.000000975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003293 RMS 0.000000947 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 0.000000017 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= 2.14D-11 DEPred=-6.34D-12 R=-3.37D+00 Trust test=-3.37D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-6.98189872D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003388 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91887 -0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 -0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 -0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 -0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 -0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 -0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 -0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 -0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85223 -0.00000 0.00000 -0.00000 -0.00000 -2.85223 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09302 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90182 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08543 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00001 -0.00001 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07765 -0.00000 0.00000 -0.00005 -0.00005 -3.07770 D80 0.06462 -0.00000 0.00000 -0.00005 -0.00005 0.06457 D81 0.07536 -0.00000 0.00000 -0.00006 -0.00006 0.07530 D82 -3.06556 -0.00000 0.00000 -0.00005 -0.00005 -3.06561 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00001 -0.00001 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 -0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-7.297841D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233983 5.336064 7.763116 2 9 0 -0.209405 7.358264 1.454109 3 9 0 3.029546 10.099841 4.840811 4 8 0 2.783139 5.893664 5.091164 5 1 0 1.838052 5.707568 5.036014 6 7 0 4.851969 6.240118 1.504166 7 7 0 4.808760 8.241241 2.550048 8 7 0 4.710840 7.232911 3.444441 9 7 0 1.916311 7.709220 8.767770 10 7 0 -0.156718 9.187811 15.911222 11 6 0 4.895022 7.593335 1.406763 12 6 0 4.725925 6.052029 2.801493 13 6 0 4.463372 7.507986 4.834620 14 6 0 2.973946 7.286569 5.178664 15 6 0 2.074388 8.054477 4.161653 16 6 0 1.282075 7.344778 3.260266 17 6 0 0.549350 8.050798 2.323644 18 6 0 0.525392 9.443957 2.303935 19 6 0 1.347030 10.131582 3.171369 20 6 0 2.119876 9.440128 4.055791 21 6 0 2.621986 7.813804 6.505054 22 6 0 2.249861 7.098282 7.625131 23 6 0 1.780215 5.496556 9.376804 24 6 0 1.658580 6.838349 9.749278 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069376 6.441027 12.146906 27 6 0 0.701791 6.917129 13.391352 28 6 0 0.532258 8.290733 13.584709 29 6 0 0.734621 9.179573 12.524850 30 6 0 1.101645 8.693342 11.284923 31 6 0 0.152068 8.786248 14.868937 32 1 0 4.999116 8.114564 0.469850 33 1 0 4.645948 5.110886 3.316837 34 1 0 1.267085 6.266240 3.226291 35 1 0 -0.180105 9.936441 1.642547 36 1 0 2.637967 8.887360 6.627330 37 1 0 1.614070 4.623521 9.985539 38 1 0 1.201858 5.376796 12.016259 39 1 0 0.546975 6.233938 14.213244 40 1 0 0.602817 10.240442 12.678933 41 1 0 1.259924 9.370020 10.458575 42 1 0 4.745250 8.537402 5.020323 43 1 0 5.057017 6.840067 5.455603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061374 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443751 4.555198 0.964812 0.000000 6 N 6.844386 5.183653 5.417739 4.155315 4.673462 7 N 6.499662 5.211786 3.444937 4.008931 4.628675 8 N 5.327645 5.309044 3.604982 2.867283 3.621144 9 N 2.596559 7.624400 4.730261 4.191070 4.235415 10 N 9.324326 14.572513 11.555868 11.686223 11.591435 11 C 7.251181 5.110057 4.642765 4.574249 5.106138 12 C 5.598221 5.280073 4.839556 3.007007 3.667634 13 C 4.273583 5.769325 2.962028 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408634 1.950346 15 C 4.515061 3.609878 2.357350 2.456711 2.515620 16 C 5.021625 2.342412 3.625211 2.776889 2.478477 17 C 6.308378 1.345883 4.084860 4.159592 3.808994 18 C 7.042494 2.369018 3.624460 5.046845 4.811230 19 C 6.698345 3.614244 2.370423 4.869083 4.825962 20 C 5.531783 4.065520 1.370758 3.753574 3.869401 21 C 2.805792 5.808299 2.856881 2.389977 2.684932 22 C 1.767684 6.648089 4.167697 2.855954 2.967693 23 C 1.683940 8.378165 6.582271 4.419306 4.346301 24 C 2.555932 8.518773 6.050613 4.884166 4.850333 25 C 3.983919 9.739919 7.053200 6.339976 6.281830 26 C 4.668498 10.807984 8.402869 7.281489 7.189827 27 C 6.043543 11.980093 9.415935 8.618155 8.518556 28 C 6.746621 12.188971 9.271735 9.107838 9.025411 29 C 6.300378 11.259203 8.072052 8.381724 8.327968 30 C 4.995661 10.007306 6.871798 7.002018 6.964625 31 C 8.168895 13.495459 10.515166 10.530642 10.440652 32 H 8.279961 5.354386 5.189011 5.585651 6.052752 33 H 5.063366 5.665238 5.461221 2.689059 3.346024 34 H 4.731057 2.552091 4.517681 2.432074 1.978185 35 H 8.028241 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142712 7.646037 5.189883 5.071797 38 H 4.376776 10.838676 8.782634 7.122116 7.016978 39 H 6.727283 12.830890 10.437953 9.398327 9.282538 40 H 7.132944 11.617372 8.206396 9.012354 8.971453 41 H 4.948444 9.342724 5.934936 6.573761 6.569015 42 H 4.906927 6.217463 2.327462 3.293060 4.057093 43 H 3.944130 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970966 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799755 14.336608 13 C 3.584748 2.424092 1.438577 4.690169 12.118505 14 C 4.257225 3.344781 2.455037 3.765490 11.340352 15 C 4.250775 3.179456 2.853111 4.621743 12.013104 16 C 4.128959 3.707501 3.435530 5.555869 12.865208 17 C 4.739477 4.269672 4.386699 6.596365 13.653337 18 C 5.442746 4.455821 4.869031 6.835579 13.626781 19 C 5.496149 3.992869 4.448829 6.124674 12.862963 20 C 4.920893 3.306763 3.458128 5.023966 12.074676 21 C 5.697209 4.539465 3.750746 2.372510 9.903792 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483336 7.956757 6.840791 2.298984 7.750851 24 C 8.862137 7.982521 7.015906 1.337236 6.839945 25 C 10.280804 9.280531 8.375349 2.432201 5.372172 26 C 11.296738 10.455785 9.466797 3.707313 4.818527 27 C 12.609024 11.668518 10.729083 4.845614 3.498969 28 C 12.992477 11.834469 11.018375 5.045460 2.586909 29 C 12.126352 10.815532 10.102160 4.204043 3.501724 30 C 10.758552 9.499743 8.753988 2.822806 4.819816 31 C 14.394060 13.180927 12.398160 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314732 33 H 2.145550 3.227011 2.126848 6.626835 14.082098 34 H 3.977158 4.111130 3.583503 5.762957 13.094666 35 H 6.245296 5.346590 5.871732 7.753985 14.288320 36 H 6.177095 4.664122 4.143041 2.547604 9.700061 37 H 9.221229 8.864562 7.693169 3.331043 7.686492 38 H 11.161216 10.527295 9.446385 4.062429 5.616075 39 H 13.418408 12.578641 11.588910 5.805577 3.479034 40 H 12.606875 11.148142 10.544996 4.840408 3.483190 41 H 10.143003 8.741462 8.103958 2.459252 5.636616 42 H 4.201460 2.488775 2.046042 4.767823 11.960936 43 H 4.001980 3.235301 2.078205 4.646495 11.917001 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068249 3.706990 3.553291 2.558529 1.394249 17 C 4.464842 4.654804 4.681796 3.822807 2.388312 18 C 4.829430 5.421920 5.065573 4.349001 2.789473 19 C 4.705824 5.310037 4.400141 3.843200 2.413313 20 C 4.257867 4.454657 3.135557 2.574508 1.390433 21 C 5.586401 4.609422 2.504910 1.470089 2.418535 22 C 6.775696 5.522048 3.585309 2.558310 3.597329 23 C 8.810226 7.226373 5.645938 4.717364 5.816124 24 C 8.980096 7.635353 5.698169 4.777196 5.733534 25 C 10.333737 9.060111 7.016696 6.142638 7.003920 26 C 11.459235 10.042829 8.131860 7.273152 8.208382 27 C 12.714984 11.361652 9.365696 8.529210 9.400261 28 C 12.954631 11.784583 9.624470 8.810890 9.551334 29 C 11.976517 10.966116 8.708468 7.909772 8.544231 30 C 10.638504 9.595859 7.369714 6.539948 7.217711 31 C 14.323017 13.191639 10.995855 10.203599 10.903061 32 H 1.077182 3.124939 4.439164 5.192284 4.710314 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270105 3.491405 3.787467 2.786791 2.173575 35 H 5.594877 6.364035 6.135845 5.428994 3.869163 36 H 5.832934 5.199586 2.906645 2.184959 2.662870 37 H 9.652971 7.958315 6.555198 5.661019 6.775027 38 H 11.450499 9.888726 8.170397 7.317120 8.344227 39 H 13.592625 12.154208 10.243044 9.413919 10.328690 40 H 12.348767 11.493765 9.159883 8.402480 8.915606 41 H 9.914931 9.036212 6.734843 5.929258 6.484229 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541750 4.672919 4.970161 4.255709 2.982604 22 C 4.477657 5.648432 6.065567 5.463699 4.270986 23 C 6.409065 7.601727 8.196465 7.757483 6.631765 24 C 6.519624 7.605292 7.969092 7.362835 6.276770 25 C 7.820442 8.817034 9.060648 8.394184 7.386406 26 C 8.935009 9.967862 10.305221 9.708633 8.692773 27 C 10.156698 11.126662 11.373073 10.732991 9.773903 28 C 10.394767 11.263634 11.339570 10.606142 9.728408 29 C 9.460375 10.265138 10.226474 9.421729 8.585556 30 C 8.139183 9.001245 9.030705 8.243695 7.338585 31 C 11.752277 12.573111 12.587741 11.835158 11.010175 32 H 4.711198 4.820896 5.014515 4.970342 4.786033 33 H 4.038455 5.139225 6.064690 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893363 2.680818 37 H 7.262559 8.460762 9.133940 8.766012 7.656203 38 H 8.974787 10.075855 10.551239 10.042965 8.984569 39 H 11.033679 12.027618 12.334356 11.736896 10.766965 40 H 9.877123 10.584395 10.405814 9.537268 8.792074 41 H 7.477817 8.271781 8.187988 7.327410 6.460656 42 H 4.063709 5.011431 5.099785 4.184249 2.939017 43 H 4.395956 5.620863 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719320 3.011774 2.500730 1.397178 27 C 7.205017 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253065 2.785265 29 C 6.454876 5.534887 4.956619 3.746843 2.414286 30 C 5.092364 4.154118 3.784285 2.471717 1.397916 31 C 8.775004 7.728046 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825942 9.944631 11.274392 33 H 4.644020 5.315297 6.714490 7.299643 8.749061 34 H 3.870529 4.583441 6.219689 6.559720 7.924872 35 H 6.000106 7.053452 9.130946 8.871190 9.900859 36 H 1.080614 2.084953 4.448921 3.860596 4.914488 37 H 4.827793 3.478534 1.077196 2.227838 2.931297 38 H 6.191055 4.831546 2.704729 2.735679 2.158688 39 H 8.137435 6.859311 5.045370 4.639825 3.394118 40 H 6.934148 6.174694 5.898709 4.612131 3.394926 41 H 4.461765 3.764196 4.055201 2.659209 2.141463 42 H 2.690031 3.883690 6.084168 5.897230 7.090288 43 H 2.824692 3.557197 5.283775 5.475858 6.797075 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422923 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447207 3.708840 32 H 12.433713 13.669896 13.855807 12.831336 11.510476 33 H 9.619318 10.968807 11.509261 10.800009 9.427962 34 H 8.924518 10.201552 10.579951 9.758802 8.417823 35 H 11.140946 12.162582 12.076053 10.946876 9.806303 36 H 6.237848 7.306338 7.293497 6.203939 4.908268 37 H 2.876027 4.206240 5.250980 5.289532 4.302839 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288246 9.436575 9.547715 8.533196 7.248819 43 H 7.799619 9.052626 9.415957 8.609915 7.284268 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928816 4.153570 0.000000 34 H 11.964319 4.994229 3.572080 0.000000 35 H 13.280462 5.614159 7.027092 4.251232 0.000000 36 H 8.608950 6.639789 5.408614 4.507399 5.821526 37 H 6.581287 10.686171 7.341757 6.964650 10.052447 38 H 4.567735 12.459298 9.360151 8.835095 11.415520 39 H 2.664615 14.568432 11.695919 11.010574 13.124771 40 H 2.667203 13.149469 11.415258 10.275601 11.068297 41 H 4.584696 10.739290 8.978297 7.870161 8.950802 42 H 10.869887 4.577122 3.827890 4.524860 6.133987 43 H 10.791525 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589919 2.204806 0.000000 39 H 8.304155 4.648186 2.447511 0.000000 40 H 6.526452 6.310848 4.945001 4.290606 0.000000 41 H 4.100049 4.783141 4.286676 4.943769 2.473745 42 H 2.673122 7.055219 8.455068 10.365387 8.872114 43 H 3.378780 6.106331 7.748911 9.869354 9.142152 41 42 43 41 H 0.000000 42 H 6.512705 0.000000 43 H 6.771138 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356215 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709379898 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357257990 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= 0.000050 -0.000028 0.000016 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 889 529. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 228. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3422 2624. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000545 -0.000000147 -0.000000362 2 9 -0.000001733 0.000001594 0.000000696 3 9 0.000000220 -0.000000034 0.000000058 4 8 -0.000001134 0.000000021 -0.000000416 5 1 -0.000001227 0.000000384 -0.000000160 6 7 -0.000002128 -0.000000226 -0.000000980 7 7 -0.000001106 -0.000000322 -0.000000722 8 7 -0.000001160 -0.000000430 -0.000000795 9 7 0.000000601 -0.000000173 0.000000110 10 7 0.000003292 -0.000000412 0.000000933 11 6 -0.000001652 -0.000000194 -0.000000821 12 6 -0.000001790 -0.000000346 -0.000001015 13 6 -0.000000645 -0.000000518 -0.000000718 14 6 -0.000000644 -0.000000111 -0.000000226 15 6 -0.000000685 0.000000525 0.000000051 16 6 -0.000001225 0.000000793 0.000000214 17 6 -0.000001240 0.000001171 0.000000537 18 6 -0.000000736 0.000001213 0.000000747 19 6 -0.000000192 0.000000728 0.000000653 20 6 -0.000000197 0.000000447 0.000000262 21 6 -0.000000030 -0.000000129 -0.000000105 22 6 0.000000082 -0.000000101 -0.000000133 23 6 0.000000006 -0.000000189 -0.000000133 24 6 0.000000561 -0.000000208 0.000000047 25 6 0.000001188 -0.000000267 0.000000246 26 6 0.000001187 -0.000000317 0.000000168 27 6 0.000001751 -0.000000358 0.000000348 28 6 0.000002273 -0.000000336 0.000000580 29 6 0.000002244 -0.000000279 0.000000648 30 6 0.000001710 -0.000000228 0.000000486 31 6 0.000002834 -0.000000388 0.000000763 32 1 -0.000001767 -0.000000115 -0.000000791 33 1 -0.000001963 -0.000000382 -0.000001088 34 1 -0.000001583 0.000000817 0.000000089 35 1 -0.000000782 0.000001552 0.000001017 36 1 0.000000378 -0.000000124 0.000000032 37 1 -0.000000110 -0.000000235 -0.000000227 38 1 0.000000787 -0.000000369 -0.000000016 39 1 0.000001744 -0.000000431 0.000000311 40 1 0.000002675 -0.000000245 0.000000835 41 1 0.000001691 -0.000000168 0.000000509 42 1 -0.000000242 -0.000000643 -0.000000650 43 1 -0.000000707 -0.000000819 -0.000000985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003292 RMS 0.000000947 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 0.000000019 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= -4.96D-11 DEPred=-7.30D-12 R= 6.79D+00 Trust test= 6.79D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-7.96211905D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003608 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 -0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 0.00000 0.00000 2.91887 R19 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 -0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 -0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 -0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 -0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 -0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 -0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 -0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 -0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 -0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 -0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 -0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 -0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13431 D5 -2.85223 0.00000 0.00000 -0.00000 -0.00000 -2.85223 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09302 D46 -3.03093 0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90182 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08543 D59 3.13766 -0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00001 0.00001 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07770 0.00000 0.00000 0.00006 0.00006 -3.07765 D80 0.06457 0.00000 0.00000 0.00006 0.00006 0.06462 D81 0.07530 0.00000 0.00000 0.00006 0.00006 0.07536 D82 -3.06561 0.00000 0.00000 0.00006 0.00006 -3.06555 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00001 0.00001 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 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=-8.279934D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233962 5.336064 7.763112 2 9 0 -0.209396 7.358292 1.454096 3 9 0 3.029560 10.099840 4.840816 4 8 0 2.783121 5.893664 5.091162 5 1 0 1.838033 5.707576 5.036009 6 7 0 4.851963 6.240104 1.504170 7 7 0 4.808768 8.241227 2.550054 8 7 0 4.710838 7.232897 3.444445 9 7 0 1.916307 7.709221 8.767770 10 7 0 -0.156708 9.187806 15.911228 11 6 0 4.895029 7.593321 1.406768 12 6 0 4.725914 6.052015 2.801497 13 6 0 4.463368 7.507974 4.834624 14 6 0 2.973940 7.286568 5.178664 15 6 0 2.074391 8.054484 4.161651 16 6 0 1.282076 7.344792 3.260259 17 6 0 0.549360 8.050819 2.323635 18 6 0 0.525413 9.443978 2.303927 19 6 0 1.347053 10.131596 3.171366 20 6 0 2.119890 9.440135 4.055791 21 6 0 2.621981 7.813804 6.505053 22 6 0 2.249851 7.098283 7.625129 23 6 0 1.780199 5.496557 9.376802 24 6 0 1.658573 6.838350 9.749277 25 6 0 1.271825 7.320941 11.080666 26 6 0 1.069438 6.441031 12.146922 27 6 0 0.701857 6.917132 13.391369 28 6 0 0.532261 8.290730 13.584713 29 6 0 0.734561 9.179567 12.524838 30 6 0 1.101583 8.693337 11.284909 31 6 0 0.152075 8.786244 14.868942 32 1 0 4.999129 8.114550 0.469855 33 1 0 4.645928 5.110872 3.316839 34 1 0 1.267078 6.266255 3.226283 35 1 0 -0.180076 9.936469 1.642536 36 1 0 2.637969 8.887359 6.627331 37 1 0 1.614045 4.623523 9.985536 38 1 0 1.201972 5.376805 12.016287 39 1 0 0.547091 6.233944 14.213274 40 1 0 0.602709 10.240431 12.678910 41 1 0 1.259813 9.370012 10.458549 42 1 0 4.745253 8.537387 5.020328 43 1 0 5.057007 6.840050 5.455608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061380 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780625 4.443752 4.555198 0.964812 0.000000 6 N 6.844383 5.183648 5.417741 4.155314 4.673461 7 N 6.499660 5.211782 3.444941 4.008931 4.628675 8 N 5.327642 5.309041 3.604984 2.867283 3.621144 9 N 2.596559 7.624408 4.730260 4.191070 4.235417 10 N 9.324324 14.572528 11.555870 11.686223 11.591437 11 C 7.251179 5.110052 4.642768 4.574248 5.106138 12 C 5.598217 5.280069 4.839559 3.007006 3.667633 13 C 4.273580 5.769324 2.962029 2.344149 3.189729 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515063 3.609878 2.357350 2.456711 2.515620 16 C 5.021630 2.342413 3.625211 2.776889 2.478478 17 C 6.308383 1.345883 4.084861 4.159593 3.808995 18 C 7.042500 2.369018 3.624460 5.046846 4.811231 19 C 6.698348 3.614244 2.370423 4.869083 4.825962 20 C 5.531785 4.065521 1.370758 3.753574 3.869401 21 C 2.805791 5.808301 2.856881 2.389977 2.684933 22 C 1.767684 6.648094 4.167697 2.855954 2.967694 23 C 1.683940 8.378175 6.582271 4.419305 4.346304 24 C 2.555932 8.518784 6.050613 4.884166 4.850335 25 C 3.983919 9.739931 7.053200 6.339976 6.281832 26 C 4.668497 10.808021 8.402866 7.281489 7.189839 27 C 6.043542 11.980129 9.415933 8.618155 8.518566 28 C 6.746619 12.188985 9.271737 9.107837 9.025412 29 C 6.300377 11.259192 8.072057 8.381724 8.327961 30 C 4.995661 10.007292 6.871803 7.002018 6.964617 31 C 8.168894 13.495474 10.515169 10.530642 10.440653 32 H 8.279959 5.354381 5.189015 5.585651 6.052752 33 H 5.063362 5.665234 5.461222 2.689058 3.346023 34 H 4.731061 2.552091 4.517681 2.432074 1.978186 35 H 8.028247 2.585220 4.534033 6.084227 5.785495 36 H 3.750322 6.099828 2.194332 3.367951 3.644616 37 H 2.414783 9.142722 7.646037 5.189884 5.071800 38 H 4.376775 10.838733 8.782626 7.122116 7.016998 39 H 6.727282 12.830942 10.437949 9.398328 9.282554 40 H 7.132943 11.617344 8.206406 9.012353 8.971441 41 H 4.948443 9.342685 5.934946 6.573759 6.568997 42 H 4.906925 6.217461 2.327463 3.293061 4.057093 43 H 3.944126 6.634431 3.887768 2.489783 3.438074 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970964 6.878181 6.031093 0.000000 10 N 15.535091 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799753 14.336605 13 C 3.584748 2.424092 1.438577 4.690167 12.118503 14 C 4.257224 3.344781 2.455037 3.765490 11.340353 15 C 4.250774 3.179456 2.853111 4.621746 12.013110 16 C 4.128956 3.707499 3.435529 5.555874 12.865217 17 C 4.739473 4.269670 4.386697 6.596371 13.653350 18 C 5.442743 4.455818 4.869029 6.835586 13.626796 19 C 5.496147 3.992868 4.448829 6.124679 12.862976 20 C 4.920893 3.306764 3.458129 5.023969 12.074683 21 C 5.697208 4.539466 3.750746 2.372510 9.903794 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483333 7.956755 6.840788 2.298984 7.750849 24 C 8.862134 7.982519 7.015903 1.337236 6.839944 25 C 10.280801 9.280530 8.375346 2.432201 5.372172 26 C 11.296727 10.455773 9.466782 3.707312 4.818527 27 C 12.609015 11.668508 10.729070 4.845613 3.498969 28 C 12.992475 11.834469 11.018373 5.045460 2.586909 29 C 12.126358 10.815543 10.102169 4.204045 3.501724 30 C 10.758558 9.499754 8.753998 2.822808 4.819816 31 C 14.394058 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314734 33 H 2.145550 3.227011 2.126848 6.626832 14.082093 34 H 3.977154 4.111128 3.583500 5.762962 13.094673 35 H 6.245291 5.346587 5.871730 7.753994 14.288339 36 H 6.177095 4.664123 4.143041 2.547604 9.700064 37 H 9.221226 8.864561 7.693167 3.331043 7.686487 38 H 11.161197 10.527272 9.446358 4.062425 5.616076 39 H 13.418394 12.578625 11.588890 5.805576 3.479034 40 H 12.606887 11.148161 10.545014 4.840411 3.483190 41 H 10.143016 8.741484 8.103980 2.459257 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960935 43 H 4.001980 3.235300 2.078205 4.646490 11.916995 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541412 1.559871 0.000000 16 C 4.068246 3.706988 3.553290 2.558529 1.394249 17 C 4.464839 4.654801 4.681795 3.822807 2.388312 18 C 4.829427 5.421918 5.065572 4.349001 2.789473 19 C 4.705823 5.310036 4.400140 3.843200 2.413313 20 C 4.257868 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504909 1.470089 2.418537 22 C 6.775696 5.522046 3.585307 2.558310 3.597331 23 C 8.810223 7.226369 5.645935 4.717364 5.816128 24 C 8.980094 7.635349 5.698165 4.777195 5.733538 25 C 10.333736 9.060107 7.016692 6.142638 7.003925 26 C 11.459225 10.042815 8.131841 7.273149 8.208394 27 C 12.714975 11.361640 9.365680 8.529208 9.400273 28 C 12.954631 11.784579 9.624467 8.810891 9.551339 29 C 11.976525 10.966122 8.708480 7.909775 8.544229 30 C 10.638513 9.595866 7.369727 6.539951 7.217708 31 C 14.323017 13.191636 10.995853 10.203600 10.903067 32 H 1.077182 3.124939 4.439164 5.192285 4.710314 33 H 3.142129 1.075976 2.843078 3.315959 3.998919 34 H 4.270102 3.491402 3.787465 2.786791 2.173575 35 H 5.594873 6.364032 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906645 2.184959 2.662871 37 H 9.652969 7.958312 6.555196 5.661019 6.775031 38 H 11.450481 9.888702 8.170365 7.317114 8.344243 39 H 13.592611 12.154190 10.243020 9.413916 10.328705 40 H 12.348781 11.493778 9.159904 8.402484 8.915600 41 H 9.914947 9.036228 6.734871 5.929263 6.484218 42 H 3.737849 3.331765 1.083346 2.174205 2.846757 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384238 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541752 4.672922 4.970164 4.255711 2.982606 22 C 4.477661 5.648437 6.065572 5.463702 4.270988 23 C 6.409071 7.601736 8.196474 7.757489 6.631769 24 C 6.519631 7.605301 7.969102 7.362841 6.276773 25 C 7.820449 8.817044 9.060660 8.394192 7.386411 26 C 8.935031 9.967892 10.305251 9.708654 8.692783 27 C 10.156719 11.126691 11.373102 10.733011 9.773914 28 C 10.394775 11.263646 11.339583 10.606153 9.728415 29 C 9.460369 10.265131 10.226469 9.421727 8.585557 30 C 8.139174 9.001234 9.030696 8.243691 7.338584 31 C 11.752285 12.573123 12.587756 11.835170 11.010182 32 H 4.711196 4.820893 5.014512 4.970341 4.786034 33 H 4.038453 5.139222 6.064687 6.009276 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856325 4.844021 3.893365 2.680819 37 H 7.262565 8.460771 9.133949 8.766018 7.656207 38 H 8.974821 10.075900 10.551282 10.042993 8.984582 39 H 11.033709 12.027658 12.334397 11.736924 10.766979 40 H 9.877107 10.584374 10.405796 9.537259 8.792071 41 H 7.477793 8.271750 8.187959 7.327392 6.460648 42 H 4.063708 5.011429 5.099783 4.184247 2.939016 43 H 4.395956 5.620863 6.103185 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547542 1.468014 0.000000 26 C 6.010456 4.719319 3.011774 2.500729 1.397178 27 C 7.205015 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203005 4.253064 2.785264 29 C 6.454879 5.534888 4.956616 3.746843 2.414286 30 C 5.092368 4.154119 3.784283 2.471717 1.397916 31 C 8.775005 7.728047 6.605788 5.681092 4.213312 32 H 6.493450 7.732352 9.825940 9.944630 11.274391 33 H 4.644018 5.315294 6.714485 7.299639 8.749056 34 H 3.870530 4.583444 6.219695 6.559726 7.924879 35 H 6.000109 7.053458 9.130956 8.871202 9.900873 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931295 38 H 6.191048 4.831542 2.704730 2.735677 2.158687 39 H 8.137432 6.859310 5.045370 4.639825 3.394118 40 H 6.934154 6.174696 5.898706 4.612131 3.394926 41 H 4.461773 3.764199 4.055198 2.659209 2.141463 42 H 2.690030 3.883689 6.084164 5.897226 7.090284 43 H 2.824691 3.557194 5.283768 5.475851 6.797068 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447206 3.708840 32 H 12.433705 13.669890 13.855808 12.831344 11.510484 33 H 9.619302 10.968793 11.509256 10.800014 9.427968 34 H 8.924540 10.201573 10.579958 9.758795 8.417813 35 H 11.140983 12.162618 12.076070 10.946869 9.806293 36 H 6.237844 7.306335 7.293499 6.203945 4.908275 37 H 2.876026 4.206237 5.250975 5.289526 4.302834 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288224 9.436557 9.547712 8.533212 7.248836 43 H 7.799590 9.052601 9.415951 8.609929 7.284285 31 32 33 34 35 31 C 0.000000 32 H 15.207854 0.000000 33 H 12.928811 4.153570 0.000000 34 H 11.964326 4.994226 3.572077 0.000000 35 H 13.280481 5.614154 7.027089 4.251233 0.000000 36 H 8.608952 6.639790 5.408614 4.507400 5.821528 37 H 6.581282 10.686170 7.341753 6.964657 10.052458 38 H 4.567735 12.459282 9.360125 8.835130 11.415572 39 H 2.664615 14.568421 11.695899 11.010604 13.124821 40 H 2.667203 13.149483 11.415269 10.275584 11.068275 41 H 4.584696 10.739305 8.978311 7.870136 8.950768 42 H 10.869885 4.577122 3.827890 4.524858 6.133985 43 H 10.791519 5.146400 2.780894 4.434263 7.180136 36 37 38 39 40 36 H 0.000000 37 H 5.523247 0.000000 38 H 6.589910 2.204810 0.000000 39 H 8.304150 4.648185 2.447512 0.000000 40 H 6.526461 6.310842 4.945002 4.290606 0.000000 41 H 4.100061 4.783135 4.286676 4.943769 2.473746 42 H 2.673122 7.055216 8.455031 10.365359 8.872142 43 H 3.378779 6.106326 7.748863 9.869317 9.142180 41 42 43 41 H 0.000000 42 H 6.512741 0.000000 43 H 6.771175 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356220 0.0584773 0.0557155 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708294643 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356172714 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= -0.000053 0.000030 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3033. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 360 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3033. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2488 1706. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000521 -0.000000135 -0.000000297 2 9 -0.000001739 0.000001567 0.000000679 3 9 0.000000295 -0.000000008 0.000000106 4 8 -0.000001162 0.000000042 -0.000000424 5 1 -0.000001232 0.000000357 -0.000000157 6 7 -0.000002098 -0.000000185 -0.000001022 7 7 -0.000001079 -0.000000348 -0.000000703 8 7 -0.000001194 -0.000000412 -0.000000850 9 7 0.000000611 -0.000000159 0.000000070 10 7 0.000003293 -0.000000419 0.000000913 11 6 -0.000001684 -0.000000222 -0.000000835 12 6 -0.000001782 -0.000000331 -0.000000957 13 6 -0.000000672 -0.000000533 -0.000000699 14 6 -0.000000618 0.000000019 -0.000000353 15 6 -0.000000655 0.000000283 0.000000132 16 6 -0.000001158 0.000000827 0.000000256 17 6 -0.000001215 0.000001223 0.000000570 18 6 -0.000000753 0.000001203 0.000000756 19 6 -0.000000290 0.000000866 0.000000534 20 6 -0.000000237 0.000000364 0.000000268 21 6 -0.000000058 -0.000000081 -0.000000112 22 6 0.000000005 -0.000000159 -0.000000052 23 6 0.000000020 -0.000000219 -0.000000208 24 6 0.000000636 -0.000000215 0.000000055 25 6 0.000001153 -0.000000247 0.000000221 26 6 0.000001182 -0.000000349 0.000000185 27 6 0.000001706 -0.000000384 0.000000356 28 6 0.000002268 -0.000000342 0.000000605 29 6 0.000002282 -0.000000254 0.000000658 30 6 0.000001721 -0.000000220 0.000000461 31 6 0.000002839 -0.000000379 0.000000777 32 1 -0.000001770 -0.000000117 -0.000000785 33 1 -0.000001959 -0.000000381 -0.000001096 34 1 -0.000001582 0.000000822 0.000000093 35 1 -0.000000761 0.000001537 0.000001048 36 1 0.000000364 -0.000000133 0.000000036 37 1 -0.000000110 -0.000000221 -0.000000251 38 1 0.000000754 -0.000000352 -0.000000006 39 1 0.000001733 -0.000000431 0.000000298 40 1 0.000002690 -0.000000236 0.000000836 41 1 0.000001716 -0.000000167 0.000000526 42 1 -0.000000237 -0.000000656 -0.000000657 43 1 -0.000000702 -0.000000818 -0.000000975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003293 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000088 RMS 0.000000020 Search for a local minimum. Step number 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= 3.87D-11 DEPred=-8.28D-12 R=-4.67D+00 Trust test=-4.67D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-9.09927101D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003865 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91887 -0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 -0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 -0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 -0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 -0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 -0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 -0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 -0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00001 0.00001 3.13432 D5 -2.85223 -0.00000 0.00000 -0.00000 -0.00000 -2.85223 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09302 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90182 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08543 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00001 -0.00001 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07765 -0.00000 0.00000 -0.00006 -0.00006 -3.07771 D80 0.06462 -0.00000 0.00000 -0.00006 -0.00006 0.06456 D81 0.07536 -0.00000 0.00000 -0.00006 -0.00006 0.07530 D82 -3.06555 -0.00000 0.00000 -0.00006 -0.00006 -3.06562 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00001 -0.00001 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 -0.00000 0.00000 0.00001 0.00001 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-9.498273D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233984 5.336064 7.763116 2 9 0 -0.209406 7.358262 1.454110 3 9 0 3.029545 10.099841 4.840811 4 8 0 2.783140 5.893664 5.091164 5 1 0 1.838054 5.707567 5.036014 6 7 0 4.851969 6.240119 1.504166 7 7 0 4.808759 8.241242 2.550048 8 7 0 4.710840 7.232912 3.444441 9 7 0 1.916312 7.709220 8.767770 10 7 0 -0.156719 9.187811 15.911222 11 6 0 4.895022 7.593336 1.406762 12 6 0 4.725925 6.052030 2.801493 13 6 0 4.463372 7.507987 4.834620 14 6 0 2.973947 7.286569 5.178664 15 6 0 2.074388 8.054476 4.161653 16 6 0 1.282075 7.344777 3.260267 17 6 0 0.549349 8.050797 2.323645 18 6 0 0.525390 9.443956 2.303936 19 6 0 1.347029 10.131581 3.171369 20 6 0 2.119875 9.440127 4.055791 21 6 0 2.621987 7.813804 6.505054 22 6 0 2.249861 7.098282 7.625131 23 6 0 1.780216 5.496556 9.376805 24 6 0 1.658580 6.838349 9.749278 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069371 6.441027 12.146905 27 6 0 0.701787 6.917129 13.391350 28 6 0 0.532257 8.290733 13.584709 29 6 0 0.734625 9.179574 12.524851 30 6 0 1.101650 8.693343 11.284924 31 6 0 0.152067 8.786249 14.868937 32 1 0 4.999115 8.114565 0.469849 33 1 0 4.645949 5.110887 3.316836 34 1 0 1.267085 6.266239 3.226292 35 1 0 -0.180107 9.936439 1.642548 36 1 0 2.637967 8.887360 6.627330 37 1 0 1.614072 4.623521 9.985539 38 1 0 1.201850 5.376795 12.016257 39 1 0 0.546966 6.233938 14.213242 40 1 0 0.602824 10.240442 12.678935 41 1 0 1.259932 9.370021 10.458577 42 1 0 4.745249 8.537403 5.020323 43 1 0 5.057018 6.840068 5.455603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061374 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780622 4.443751 4.555198 0.964812 0.000000 6 N 6.844386 5.183653 5.417739 4.155315 4.673463 7 N 6.499662 5.211786 3.444937 4.008931 4.628675 8 N 5.327645 5.309044 3.604982 2.867283 3.621144 9 N 2.596559 7.624400 4.730261 4.191070 4.235415 10 N 9.324326 14.572512 11.555867 11.686223 11.591435 11 C 7.251182 5.110057 4.642765 4.574249 5.106138 12 C 5.598221 5.280074 4.839556 3.007007 3.667635 13 C 4.273583 5.769325 2.962028 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408634 1.950346 15 C 4.515061 3.609878 2.357350 2.456711 2.515620 16 C 5.021625 2.342412 3.625211 2.776889 2.478477 17 C 6.308377 1.345883 4.084860 4.159592 3.808994 18 C 7.042494 2.369018 3.624460 5.046845 4.811230 19 C 6.698344 3.614244 2.370423 4.869083 4.825962 20 C 5.531783 4.065520 1.370758 3.753574 3.869401 21 C 2.805792 5.808298 2.856882 2.389977 2.684932 22 C 1.767684 6.648088 4.167697 2.855955 2.967692 23 C 1.683940 8.378164 6.582271 4.419306 4.346301 24 C 2.555932 8.518773 6.050613 4.884166 4.850333 25 C 3.983919 9.739918 7.053200 6.339976 6.281830 26 C 4.668498 10.807981 8.402869 7.281489 7.189826 27 C 6.043543 11.980091 9.415935 8.618155 8.518555 28 C 6.746621 12.188970 9.271735 9.107838 9.025410 29 C 6.300378 11.259204 8.072051 8.381724 8.327968 30 C 4.995661 10.007307 6.871798 7.002018 6.964626 31 C 8.168895 13.495458 10.515166 10.530642 10.440651 32 H 8.279961 5.354386 5.189011 5.585651 6.052752 33 H 5.063367 5.665238 5.461221 2.689059 3.346024 34 H 4.731057 2.552091 4.517681 2.432074 1.978185 35 H 8.028240 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142711 7.646037 5.189883 5.071797 38 H 4.376776 10.838672 8.782634 7.122116 7.016976 39 H 6.727283 12.830887 10.437953 9.398327 9.282537 40 H 7.132944 11.617374 8.206396 9.012354 8.971454 41 H 4.948444 9.342727 5.934935 6.573761 6.569016 42 H 4.906928 6.217463 2.327462 3.293060 4.057093 43 H 3.944131 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970966 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799755 14.336608 13 C 3.584748 2.424092 1.438577 4.690169 12.118505 14 C 4.257225 3.344781 2.455037 3.765490 11.340352 15 C 4.250775 3.179456 2.853111 4.621743 12.013103 16 C 4.128960 3.707501 3.435530 5.555868 12.865208 17 C 4.739477 4.269673 4.386699 6.596364 13.653336 18 C 5.442746 4.455821 4.869031 6.835578 13.626779 19 C 5.496149 3.992869 4.448830 6.124673 12.862963 20 C 4.920892 3.306763 3.458128 5.023965 12.074675 21 C 5.697209 4.539465 3.750746 2.372510 9.903792 22 C 6.706238 5.797480 4.853113 1.337956 8.877898 23 C 8.483336 7.956757 6.840792 2.298984 7.750851 24 C 8.862138 7.982521 7.015906 1.337236 6.839945 25 C 10.280804 9.280531 8.375349 2.432201 5.372172 26 C 11.296739 10.455786 9.466798 3.707313 4.818527 27 C 12.609025 11.668519 10.729084 4.845614 3.498969 28 C 12.992477 11.834469 11.018375 5.045460 2.586909 29 C 12.126352 10.815531 10.102159 4.204043 3.501724 30 C 10.758551 9.499743 8.753987 2.822806 4.819816 31 C 14.394060 13.180927 12.398161 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314731 33 H 2.145550 3.227011 2.126848 6.626835 14.082098 34 H 3.977159 4.111131 3.583503 5.762957 13.094665 35 H 6.245296 5.346591 5.871733 7.753984 14.288318 36 H 6.177095 4.664122 4.143041 2.547604 9.700061 37 H 9.221229 8.864562 7.693170 3.331043 7.686492 38 H 11.161217 10.527297 9.446387 4.062429 5.616075 39 H 13.418409 12.578642 11.588912 5.805577 3.479034 40 H 12.606875 11.148141 10.544995 4.840407 3.483190 41 H 10.143002 8.741461 8.103956 2.459252 5.636616 42 H 4.201460 2.488775 2.046042 4.767823 11.960936 43 H 4.001979 3.235301 2.078205 4.646495 11.917001 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068249 3.706990 3.553291 2.558529 1.394249 17 C 4.464842 4.654804 4.681796 3.822807 2.388312 18 C 4.829430 5.421920 5.065573 4.349001 2.789473 19 C 4.705824 5.310037 4.400141 3.843200 2.413313 20 C 4.257867 4.454657 3.135557 2.574508 1.390433 21 C 5.586401 4.609422 2.504910 1.470089 2.418535 22 C 6.775696 5.522048 3.585309 2.558310 3.597329 23 C 8.810226 7.226374 5.645939 4.717364 5.816124 24 C 8.980096 7.635353 5.698169 4.777196 5.733534 25 C 10.333737 9.060111 7.016696 6.142638 7.003920 26 C 11.459236 10.042830 8.131861 7.273152 8.208381 27 C 12.714985 11.361653 9.365697 8.529210 9.400261 28 C 12.954631 11.784583 9.624470 8.810890 9.551333 29 C 11.976516 10.966116 8.708468 7.909772 8.544231 30 C 10.638504 9.595859 7.369713 6.539948 7.217711 31 C 14.323017 13.191639 10.995855 10.203599 10.903061 32 H 1.077182 3.124939 4.439164 5.192284 4.710314 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270105 3.491406 3.787467 2.786791 2.173575 35 H 5.594878 6.364035 6.135845 5.428994 3.869163 36 H 5.832934 5.199586 2.906645 2.184959 2.662870 37 H 9.652971 7.958315 6.555198 5.661019 6.775027 38 H 11.450501 9.888727 8.170399 7.317120 8.344226 39 H 13.592626 12.154209 10.243046 9.413919 10.328689 40 H 12.348766 11.493764 9.159881 8.402479 8.915606 41 H 9.914930 9.036211 6.734841 5.929258 6.484230 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541750 4.672919 4.970161 4.255709 2.982604 22 C 4.477657 5.648432 6.065567 5.463699 4.270986 23 C 6.409064 7.601726 8.196464 7.757483 6.631765 24 C 6.519624 7.605291 7.969092 7.362834 6.276769 25 C 7.820441 8.817033 9.060648 8.394183 7.386406 26 C 8.935007 9.967860 10.305219 9.708632 8.692772 27 C 10.156696 11.126660 11.373071 10.732989 9.773902 28 C 10.394767 11.263633 11.339569 10.606141 9.728408 29 C 9.460375 10.265139 10.226474 9.421729 8.585556 30 C 8.139183 9.001246 9.030705 8.243695 7.338585 31 C 11.752276 12.573110 12.587740 11.835157 11.010175 32 H 4.711198 4.820896 5.014515 4.970342 4.786033 33 H 4.038455 5.139225 6.064690 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893363 2.680818 37 H 7.262558 8.460761 9.133940 8.766011 7.656203 38 H 8.974785 10.075851 10.551236 10.042963 8.984568 39 H 11.033677 12.027615 12.334353 11.736894 10.766964 40 H 9.877124 10.584397 10.405816 9.537269 8.792074 41 H 7.477818 8.271783 8.187990 7.327411 6.460656 42 H 4.063709 5.011431 5.099785 4.184249 2.939017 43 H 4.395956 5.620864 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719320 3.011774 2.500730 1.397178 27 C 7.205018 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253065 2.785265 29 C 6.454875 5.534887 4.956619 3.746843 2.414286 30 C 5.092364 4.154118 3.784285 2.471717 1.397916 31 C 8.775004 7.728046 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825942 9.944631 11.274392 33 H 4.644020 5.315297 6.714491 7.299644 8.749061 34 H 3.870529 4.583441 6.219689 6.559720 7.924872 35 H 6.000105 7.053451 9.130945 8.871189 9.900858 36 H 1.080614 2.084953 4.448921 3.860596 4.914488 37 H 4.827792 3.478534 1.077196 2.227838 2.931298 38 H 6.191056 4.831546 2.704729 2.735679 2.158688 39 H 8.137436 6.859312 5.045371 4.639825 3.394118 40 H 6.934147 6.174693 5.898709 4.612131 3.394926 41 H 4.461765 3.764196 4.055201 2.659209 2.141463 42 H 2.690031 3.883690 6.084168 5.897230 7.090288 43 H 2.824692 3.557197 5.283775 5.475858 6.797075 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422923 1.397959 0.000000 30 C 2.411842 2.784216 2.403189 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447207 3.708840 32 H 12.433714 13.669896 13.855807 12.831335 11.510476 33 H 9.619319 10.968809 11.509261 10.800009 9.427962 34 H 8.924516 10.201551 10.579951 9.758803 8.417823 35 H 11.140943 12.162579 12.076052 10.946876 9.806304 36 H 6.237848 7.306338 7.293497 6.203938 4.908268 37 H 2.876027 4.206240 5.250980 5.289532 4.302840 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288247 9.436577 9.547715 8.533195 7.248818 43 H 7.799621 9.052628 9.415957 8.609915 7.284267 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928816 4.153570 0.000000 34 H 11.964318 4.994229 3.572081 0.000000 35 H 13.280461 5.614159 7.027092 4.251232 0.000000 36 H 8.608949 6.639789 5.408614 4.507399 5.821525 37 H 6.581287 10.686171 7.341757 6.964650 10.052446 38 H 4.567735 12.459299 9.360152 8.835093 11.415516 39 H 2.664615 14.568433 11.695921 11.010572 13.124767 40 H 2.667203 13.149468 11.415257 10.275602 11.068299 41 H 4.584696 10.739289 8.978296 7.870162 8.950804 42 H 10.869887 4.577122 3.827890 4.524860 6.133987 43 H 10.791526 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589919 2.204805 0.000000 39 H 8.304155 4.648186 2.447510 0.000000 40 H 6.526451 6.310849 4.945001 4.290606 0.000000 41 H 4.100048 4.783141 4.286676 4.943769 2.473745 42 H 2.673122 7.055219 8.455071 10.365389 8.872112 43 H 3.378780 6.106331 7.748915 9.869357 9.142150 41 42 43 41 H 0.000000 42 H 6.512702 0.000000 43 H 6.771135 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356215 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709458382 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357336476 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3459 2592. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1965 732. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 A.U. after 6 cycles NFock= 6 Conv=0.13D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000552 -0.000000147 -0.000000340 2 9 -0.000001731 0.000001594 0.000000699 3 9 0.000000265 0.000000007 0.000000099 4 8 -0.000001126 0.000000033 -0.000000412 5 1 -0.000001238 0.000000377 -0.000000163 6 7 -0.000002129 -0.000000218 -0.000000981 7 7 -0.000001108 -0.000000327 -0.000000722 8 7 -0.000001158 -0.000000424 -0.000000788 9 7 0.000000599 -0.000000181 0.000000111 10 7 0.000003299 -0.000000421 0.000000908 11 6 -0.000001650 -0.000000201 -0.000000821 12 6 -0.000001789 -0.000000345 -0.000001022 13 6 -0.000000656 -0.000000521 -0.000000721 14 6 -0.000000640 -0.000000090 -0.000000238 15 6 -0.000000678 0.000000461 0.000000063 16 6 -0.000001219 0.000000800 0.000000220 17 6 -0.000001235 0.000001199 0.000000539 18 6 -0.000000744 0.000001186 0.000000744 19 6 -0.000000232 0.000000785 0.000000608 20 6 -0.000000223 0.000000391 0.000000247 21 6 -0.000000028 -0.000000146 -0.000000111 22 6 0.000000079 -0.000000099 -0.000000111 23 6 0.000000011 -0.000000190 -0.000000144 24 6 0.000000561 -0.000000209 0.000000023 25 6 0.000001188 -0.000000268 0.000000253 26 6 0.000001187 -0.000000318 0.000000149 27 6 0.000001754 -0.000000405 0.000000338 28 6 0.000002279 -0.000000352 0.000000563 29 6 0.000002255 -0.000000249 0.000000611 30 6 0.000001722 -0.000000241 0.000000466 31 6 0.000002805 -0.000000350 0.000000859 32 1 -0.000001767 -0.000000115 -0.000000789 33 1 -0.000001963 -0.000000386 -0.000001086 34 1 -0.000001583 0.000000823 0.000000090 35 1 -0.000000772 0.000001548 0.000001026 36 1 0.000000378 -0.000000118 0.000000034 37 1 -0.000000107 -0.000000224 -0.000000233 38 1 0.000000783 -0.000000364 -0.000000015 39 1 0.000001738 -0.000000432 0.000000320 40 1 0.000002675 -0.000000234 0.000000844 41 1 0.000001692 -0.000000169 0.000000515 42 1 -0.000000240 -0.000000643 -0.000000649 43 1 -0.000000703 -0.000000821 -0.000000984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003299 RMS 0.000000947 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 0.000000015 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= 1.14D-11 DEPred=-9.50D-12 R=-1.20D+00 Trust test=-1.20D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-3.92283859D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002426 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 -0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 -0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 0.00000 0.00000 2.91887 R19 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 -0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 -0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 -0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 -0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 -0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 -0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 -0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 -0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 -0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 -0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 -0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 -0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 -0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 -0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 -0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 -0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 -0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 -0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13432 D5 -2.85223 0.00000 0.00000 0.00000 0.00000 -2.85223 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90183 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 -0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00000 0.00000 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07771 0.00000 0.00000 0.00004 0.00004 -3.07767 D80 0.06456 0.00000 0.00000 0.00004 0.00004 0.06460 D81 0.07530 0.00000 0.00000 0.00004 0.00004 0.07534 D82 -3.06562 0.00000 0.00000 0.00004 0.00004 -3.06558 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.780959D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233970 5.336064 7.763113 2 9 0 -0.209399 7.358281 1.454101 3 9 0 3.029554 10.099841 4.840815 4 8 0 2.783128 5.893664 5.091163 5 1 0 1.838041 5.707573 5.036010 6 7 0 4.851965 6.240109 1.504169 7 7 0 4.808765 8.241233 2.550052 8 7 0 4.710839 7.232902 3.444444 9 7 0 1.916308 7.709221 8.767770 10 7 0 -0.156711 9.187808 15.911227 11 6 0 4.895026 7.593327 1.406766 12 6 0 4.725918 6.052021 2.801496 13 6 0 4.463369 7.507979 4.834622 14 6 0 2.973942 7.286568 5.178664 15 6 0 2.074389 8.054481 4.161651 16 6 0 1.282075 7.344787 3.260262 17 6 0 0.549356 8.050810 2.323638 18 6 0 0.525405 9.443970 2.303930 19 6 0 1.347043 10.131590 3.171367 20 6 0 2.119884 9.440132 4.055791 21 6 0 2.621983 7.813804 6.505053 22 6 0 2.249855 7.098283 7.625130 23 6 0 1.780204 5.496557 9.376803 24 6 0 1.658575 6.838349 9.749277 25 6 0 1.271826 7.320941 11.080665 26 6 0 1.069413 6.441030 12.146916 27 6 0 0.701831 6.917130 13.391362 28 6 0 0.532260 8.290731 13.584712 29 6 0 0.734585 9.179569 12.524843 30 6 0 1.101608 8.693340 11.284915 31 6 0 0.152072 8.786246 14.868941 32 1 0 4.999124 8.114555 0.469853 33 1 0 4.645936 5.110878 3.316839 34 1 0 1.267081 6.266249 3.226286 35 1 0 -0.180087 9.936457 1.642540 36 1 0 2.637968 8.887359 6.627331 37 1 0 1.614054 4.623522 9.985537 38 1 0 1.201927 5.376801 12.016276 39 1 0 0.547045 6.233942 14.213262 40 1 0 0.602752 10.240435 12.678920 41 1 0 1.259857 9.370015 10.458560 42 1 0 4.745251 8.537393 5.020326 43 1 0 5.057011 6.840057 5.455606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061378 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780624 4.443751 4.555198 0.964812 0.000000 6 N 6.844384 5.183650 5.417741 4.155314 4.673461 7 N 6.499661 5.211783 3.444940 4.008931 4.628675 8 N 5.327643 5.309042 3.604984 2.867283 3.621144 9 N 2.596559 7.624405 4.730260 4.191070 4.235417 10 N 9.324325 14.572523 11.555869 11.686223 11.591436 11 C 7.251180 5.110054 4.642768 4.574248 5.106138 12 C 5.598219 5.280071 4.839558 3.007006 3.667634 13 C 4.273581 5.769324 2.962029 2.344149 3.189729 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515062 3.609878 2.357350 2.456711 2.515620 16 C 5.021628 2.342412 3.625211 2.776889 2.478478 17 C 6.308381 1.345883 4.084861 4.159593 3.808994 18 C 7.042497 2.369018 3.624460 5.046846 4.811231 19 C 6.698347 3.614244 2.370423 4.869083 4.825962 20 C 5.531784 4.065520 1.370758 3.753574 3.869401 21 C 2.805792 5.808300 2.856881 2.389977 2.684933 22 C 1.767684 6.648092 4.167697 2.855954 2.967694 23 C 1.683940 8.378171 6.582271 4.419305 4.346303 24 C 2.555932 8.518780 6.050613 4.884166 4.850335 25 C 3.983919 9.739926 7.053200 6.339976 6.281832 26 C 4.668497 10.808007 8.402867 7.281489 7.189835 27 C 6.043542 11.980116 9.415934 8.618155 8.518563 28 C 6.746620 12.188980 9.271736 9.107838 9.025412 29 C 6.300377 11.259198 8.072055 8.381724 8.327964 30 C 4.995661 10.007299 6.871801 7.002018 6.964621 31 C 8.168894 13.495469 10.515168 10.530642 10.440653 32 H 8.279960 5.354382 5.189014 5.585651 6.052751 33 H 5.063364 5.665236 5.461222 2.689058 3.346023 34 H 4.731059 2.552091 4.517681 2.432074 1.978185 35 H 8.028245 2.585220 4.534033 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142718 7.646036 5.189883 5.071799 38 H 4.376775 10.838710 8.782629 7.122116 7.016990 39 H 6.727282 12.830922 10.437950 9.398327 9.282548 40 H 7.132943 11.617356 8.206402 9.012353 8.971446 41 H 4.948443 9.342701 5.934942 6.573760 6.569005 42 H 4.906926 6.217462 2.327463 3.293060 4.057093 43 H 3.944128 6.634431 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799754 14.336606 13 C 3.584748 2.424092 1.438577 4.690167 12.118504 14 C 4.257224 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621745 12.013108 16 C 4.128957 3.707500 3.435529 5.555872 12.865215 17 C 4.739474 4.269671 4.386698 6.596369 13.653346 18 C 5.442744 4.455819 4.869030 6.835583 13.626791 19 C 5.496149 3.992868 4.448829 6.124677 12.862972 20 C 4.920893 3.306764 3.458129 5.023967 12.074681 21 C 5.697208 4.539466 3.750746 2.372510 9.903793 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483334 7.956756 6.840789 2.298984 7.750849 24 C 8.862135 7.982520 7.015904 1.337236 6.839944 25 C 10.280802 9.280531 8.375347 2.432201 5.372172 26 C 11.296731 10.455778 9.466787 3.707312 4.818527 27 C 12.609018 11.668512 10.729075 4.845613 3.498969 28 C 12.992475 11.834469 11.018373 5.045460 2.586909 29 C 12.126356 10.815539 10.102166 4.204044 3.501724 30 C 10.758555 9.499750 8.753994 2.822808 4.819816 31 C 14.394059 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314733 33 H 2.145550 3.227011 2.126848 6.626833 14.082094 34 H 3.977155 4.111129 3.583501 5.762961 13.094671 35 H 6.245293 5.346589 5.871731 7.753990 14.288332 36 H 6.177095 4.664123 4.143041 2.547604 9.700063 37 H 9.221227 8.864561 7.693168 3.331043 7.686489 38 H 11.161204 10.527281 9.446368 4.062426 5.616076 39 H 13.418399 12.578631 11.588898 5.805576 3.479034 40 H 12.606882 11.148153 10.545007 4.840410 3.483190 41 H 10.143011 8.741476 8.103971 2.459255 5.636616 42 H 4.201460 2.488775 2.046042 4.767822 11.960936 43 H 4.001980 3.235300 2.078205 4.646492 11.916997 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068247 3.706989 3.553290 2.558529 1.394249 17 C 4.464840 4.654802 4.681795 3.822807 2.388312 18 C 4.829428 5.421919 5.065573 4.349001 2.789473 19 C 4.705824 5.310037 4.400141 3.843200 2.413313 20 C 4.257868 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522047 3.585307 2.558310 3.597330 23 C 8.810224 7.226371 5.645936 4.717364 5.816126 24 C 8.980095 7.635350 5.698167 4.777196 5.733536 25 C 10.333736 9.060108 7.016693 6.142638 7.003923 26 C 11.459229 10.042820 8.131848 7.273150 8.208389 27 C 12.714979 11.361645 9.365686 8.529208 9.400268 28 C 12.954631 11.784580 9.624468 8.810891 9.551337 29 C 11.976522 10.966119 8.708475 7.909774 8.544230 30 C 10.638509 9.595863 7.369721 6.539950 7.217709 31 C 14.323017 13.191637 10.995853 10.203600 10.903065 32 H 1.077182 3.124939 4.439164 5.192284 4.710314 33 H 3.142129 1.075976 2.843078 3.315959 3.998920 34 H 4.270102 3.491403 3.787466 2.786791 2.173575 35 H 5.594875 6.364033 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906644 2.184959 2.662871 37 H 9.652970 7.958313 6.555197 5.661019 6.775030 38 H 11.450488 9.888711 8.170378 7.317116 8.344236 39 H 13.592617 12.154197 10.243030 9.413917 10.328699 40 H 12.348776 11.493773 9.159895 8.402483 8.915603 41 H 9.914941 9.036221 6.734860 5.929261 6.484223 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672921 4.970163 4.255710 2.982605 22 C 4.477660 5.648435 6.065570 5.463701 4.270987 23 C 6.409069 7.601732 8.196470 7.757487 6.631767 24 C 6.519628 7.605297 7.969098 7.362839 6.276772 25 C 7.820447 8.817040 9.060656 8.394189 7.386409 26 C 8.935022 9.967880 10.305240 9.708646 8.692779 27 C 10.156711 11.126680 11.373091 10.733003 9.773910 28 C 10.394773 11.263642 11.339579 10.606149 9.728412 29 C 9.460372 10.265134 10.226472 9.421728 8.585557 30 C 8.139178 9.001239 9.030700 8.243693 7.338584 31 C 11.752282 12.573119 12.587751 11.835166 11.010180 32 H 4.711196 4.820894 5.014513 4.970342 4.786034 33 H 4.038454 5.139224 6.064689 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262563 8.460767 9.133945 8.766015 7.656205 38 H 8.974807 10.075882 10.551265 10.042982 8.984577 39 H 11.033697 12.027643 12.334381 11.736913 10.766973 40 H 9.877114 10.584383 10.405804 9.537263 8.792072 41 H 7.477803 8.271763 8.187971 7.327399 6.460651 42 H 4.063708 5.011430 5.099784 4.184248 2.939017 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010457 4.719319 3.011774 2.500729 1.397178 27 C 7.205016 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203006 4.253064 2.785264 29 C 6.454878 5.534888 4.956617 3.746843 2.414286 30 C 5.092367 4.154119 3.784284 2.471717 1.397916 31 C 8.775005 7.728047 6.605789 5.681092 4.213312 32 H 6.493450 7.732352 9.825940 9.944630 11.274392 33 H 4.644019 5.315295 6.714487 7.299640 8.749057 34 H 3.870530 4.583443 6.219693 6.559724 7.924877 35 H 6.000108 7.053456 9.130952 8.871197 9.900868 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478534 1.077196 2.227837 2.931296 38 H 6.191051 4.831543 2.704730 2.735678 2.158687 39 H 8.137433 6.859310 5.045370 4.639825 3.394118 40 H 6.934152 6.174695 5.898708 4.612131 3.394926 41 H 4.461770 3.764198 4.055199 2.659209 2.141463 42 H 2.690030 3.883689 6.084166 5.897228 7.090285 43 H 2.824691 3.557195 5.283771 5.475854 6.797070 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433708 13.669892 13.855808 12.831341 11.510481 33 H 9.619308 10.968799 11.509258 10.800012 9.427965 34 H 8.924531 10.201565 10.579956 9.758799 8.417817 35 H 11.140969 12.162604 12.076064 10.946873 9.806298 36 H 6.237845 7.306336 7.293498 6.203942 4.908272 37 H 2.876026 4.206238 5.250977 5.289528 4.302836 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288233 9.436564 9.547713 8.533205 7.248829 43 H 7.799601 9.052610 9.415953 8.609923 7.284278 31 32 33 34 35 31 C 0.000000 32 H 15.207853 0.000000 33 H 12.928813 4.153570 0.000000 34 H 11.964324 4.994227 3.572078 0.000000 35 H 13.280474 5.614156 7.027090 4.251232 0.000000 36 H 8.608951 6.639790 5.408614 4.507400 5.821528 37 H 6.581283 10.686170 7.341754 6.964655 10.052453 38 H 4.567735 12.459288 9.360135 8.835116 11.415552 39 H 2.664615 14.568425 11.695907 11.010593 13.124801 40 H 2.667203 13.149477 11.415264 10.275591 11.068285 41 H 4.584696 10.739299 8.978305 7.870146 8.950782 42 H 10.869886 4.577122 3.827890 4.524859 6.133986 43 H 10.791521 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589913 2.204808 0.000000 39 H 8.304152 4.648185 2.447511 0.000000 40 H 6.526458 6.310844 4.945002 4.290606 0.000000 41 H 4.100056 4.783137 4.286676 4.943769 2.473746 42 H 2.673122 7.055217 8.455046 10.365370 8.872131 43 H 3.378779 6.106328 7.748882 9.869332 9.142168 41 42 43 41 H 0.000000 42 H 6.512727 0.000000 43 H 6.771160 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356218 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708519000 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356397083 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3192. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2145 410. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3192. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3137 3016. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000523 -0.000000149 -0.000000321 2 9 -0.000001736 0.000001575 0.000000683 3 9 0.000000239 -0.000000046 0.000000061 4 8 -0.000001164 0.000000019 -0.000000428 5 1 -0.000001223 0.000000372 -0.000000157 6 7 -0.000002104 -0.000000202 -0.000001002 7 7 -0.000001081 -0.000000328 -0.000000712 8 7 -0.000001189 -0.000000423 -0.000000835 9 7 0.000000603 -0.000000181 0.000000101 10 7 0.000003291 -0.000000416 0.000000923 11 6 -0.000001680 -0.000000212 -0.000000830 12 6 -0.000001785 -0.000000343 -0.000000980 13 6 -0.000000657 -0.000000521 -0.000000705 14 6 -0.000000625 -0.000000041 -0.000000301 15 6 -0.000000656 0.000000398 0.000000114 16 6 -0.000001185 0.000000809 0.000000231 17 6 -0.000001237 0.000001166 0.000000553 18 6 -0.000000753 0.000001208 0.000000744 19 6 -0.000000221 0.000000839 0.000000613 20 6 -0.000000196 0.000000417 0.000000288 21 6 -0.000000056 -0.000000082 -0.000000103 22 6 0.000000022 -0.000000133 -0.000000082 23 6 0.000000015 -0.000000189 -0.000000184 24 6 0.000000624 -0.000000207 0.000000062 25 6 0.000001158 -0.000000257 0.000000220 26 6 0.000001188 -0.000000325 0.000000165 27 6 0.000001721 -0.000000394 0.000000348 28 6 0.000002277 -0.000000343 0.000000573 29 6 0.000002275 -0.000000254 0.000000641 30 6 0.000001714 -0.000000241 0.000000475 31 6 0.000002833 -0.000000375 0.000000791 32 1 -0.000001769 -0.000000116 -0.000000787 33 1 -0.000001961 -0.000000377 -0.000001095 34 1 -0.000001581 0.000000812 0.000000092 35 1 -0.000000778 0.000001550 0.000001028 36 1 0.000000368 -0.000000134 0.000000032 37 1 -0.000000112 -0.000000223 -0.000000251 38 1 0.000000761 -0.000000352 -0.000000003 39 1 0.000001736 -0.000000429 0.000000306 40 1 0.000002685 -0.000000240 0.000000840 41 1 0.000001709 -0.000000165 0.000000525 42 1 -0.000000239 -0.000000650 -0.000000656 43 1 -0.000000705 -0.000000817 -0.000000977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003291 RMS 0.000000947 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 0.000000009 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= -2.73D-11 DEPred=-3.78D-12 R= 7.22D+00 Trust test= 7.22D+00 RLast= 7.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-1.60635924D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001562 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 -0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91887 0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 -0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 -0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 -0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 -0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 -0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 -0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 -0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 -0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 -0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 -0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 -0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 -0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 -0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 -0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 -0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 -0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13432 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85223 0.00000 0.00000 -0.00000 -0.00000 -2.85223 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09301 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90183 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 -0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00000 -0.00000 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07767 -0.00000 0.00000 -0.00003 -0.00003 -3.07770 D80 0.06460 -0.00000 0.00000 -0.00002 -0.00002 0.06458 D81 0.07534 -0.00000 0.00000 -0.00003 -0.00003 0.07531 D82 -3.06558 -0.00000 0.00000 -0.00003 -0.00003 -3.06560 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00000 -0.00000 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 -0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 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=-1.569519D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233979 5.336064 7.763115 2 9 0 -0.209403 7.358269 1.454107 3 9 0 3.029548 10.099841 4.840812 4 8 0 2.783136 5.893664 5.091164 5 1 0 1.838049 5.707569 5.036013 6 7 0 4.851968 6.240115 1.504167 7 7 0 4.808761 8.241239 2.550049 8 7 0 4.710840 7.232908 3.444442 9 7 0 1.916310 7.709220 8.767770 10 7 0 -0.156716 9.187810 15.911224 11 6 0 4.895023 7.593333 1.406764 12 6 0 4.725923 6.052026 2.801494 13 6 0 4.463371 7.507984 4.834621 14 6 0 2.973945 7.286569 5.178664 15 6 0 2.074388 8.054478 4.161653 16 6 0 1.282075 7.344781 3.260265 17 6 0 0.549351 8.050802 2.323642 18 6 0 0.525396 9.443961 2.303933 19 6 0 1.347034 10.131584 3.171368 20 6 0 2.119879 9.440129 4.055791 21 6 0 2.621985 7.813804 6.505054 22 6 0 2.249859 7.098283 7.625130 23 6 0 1.780212 5.496557 9.376804 24 6 0 1.658579 6.838349 9.749277 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069386 6.441028 12.146909 27 6 0 0.701803 6.917129 13.391355 28 6 0 0.532259 8.290732 13.584710 29 6 0 0.734611 9.179572 12.524848 30 6 0 1.101635 8.693342 11.284921 31 6 0 0.152069 8.786247 14.868939 32 1 0 4.999118 8.114561 0.469851 33 1 0 4.645945 5.110883 3.316837 34 1 0 1.267084 6.266243 3.226290 35 1 0 -0.180099 9.936446 1.642545 36 1 0 2.637967 8.887360 6.627330 37 1 0 1.614066 4.623521 9.985538 38 1 0 1.201877 5.376797 12.016264 39 1 0 0.546994 6.233939 14.213249 40 1 0 0.602799 10.240440 12.678930 41 1 0 1.259905 9.370019 10.458571 42 1 0 4.745250 8.537400 5.020324 43 1 0 5.057015 6.840065 5.455604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061375 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443751 4.555198 0.964812 0.000000 6 N 6.844385 5.183652 5.417739 4.155315 4.673462 7 N 6.499662 5.211785 3.444938 4.008931 4.628675 8 N 5.327644 5.309043 3.604982 2.867283 3.621144 9 N 2.596559 7.624402 4.730261 4.191070 4.235416 10 N 9.324325 14.572516 11.555868 11.686223 11.591435 11 C 7.251181 5.110056 4.642766 4.574248 5.106138 12 C 5.598220 5.280073 4.839557 3.007007 3.667634 13 C 4.273582 5.769325 2.962028 2.344149 3.189728 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515061 3.609878 2.357350 2.456711 2.515620 16 C 5.021626 2.342412 3.625211 2.776889 2.478477 17 C 6.308378 1.345883 4.084861 4.159593 3.808994 18 C 7.042495 2.369018 3.624460 5.046845 4.811230 19 C 6.698345 3.614244 2.370423 4.869083 4.825962 20 C 5.531783 4.065520 1.370758 3.753574 3.869401 21 C 2.805791 5.808299 2.856881 2.389977 2.684933 22 C 1.767684 6.648090 4.167697 2.855954 2.967693 23 C 1.683940 8.378167 6.582271 4.419306 4.346302 24 C 2.555932 8.518775 6.050613 4.884166 4.850334 25 C 3.983919 9.739921 7.053200 6.339976 6.281831 26 C 4.668498 10.807990 8.402868 7.281489 7.189829 27 C 6.043543 11.980100 9.415935 8.618155 8.518558 28 C 6.746620 12.188974 9.271736 9.107838 9.025411 29 C 6.300378 11.259202 8.072053 8.381724 8.327967 30 C 4.995661 10.007304 6.871799 7.002018 6.964624 31 C 8.168895 13.495462 10.515167 10.530642 10.440652 32 H 8.279960 5.354384 5.189012 5.585651 6.052752 33 H 5.063365 5.665237 5.461221 2.689059 3.346024 34 H 4.731057 2.552091 4.517681 2.432074 1.978185 35 H 8.028242 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142713 7.646037 5.189883 5.071797 38 H 4.376776 10.838685 8.782632 7.122116 7.016981 39 H 6.727282 12.830899 10.437952 9.398327 9.282540 40 H 7.132944 11.617368 8.206398 9.012354 8.971451 41 H 4.948443 9.342718 5.934938 6.573760 6.569012 42 H 4.906927 6.217463 2.327462 3.293060 4.057093 43 H 3.944130 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799755 14.336607 13 C 3.584748 2.424092 1.438577 4.690169 12.118505 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621744 12.013105 16 C 4.128959 3.707501 3.435530 5.555870 12.865210 17 C 4.739476 4.269672 4.386699 6.596366 13.653340 18 C 5.442745 4.455820 4.869030 6.835580 13.626784 19 C 5.496149 3.992868 4.448829 6.124675 12.862966 20 C 4.920893 3.306764 3.458128 5.023966 12.074677 21 C 5.697209 4.539466 3.750746 2.372510 9.903793 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483335 7.956756 6.840791 2.298984 7.750850 24 C 8.862137 7.982521 7.015905 1.337236 6.839945 25 C 10.280803 9.280531 8.375348 2.432201 5.372172 26 C 11.296736 10.455783 9.466794 3.707313 4.818527 27 C 12.609023 11.668516 10.729080 4.845613 3.498969 28 C 12.992476 11.834469 11.018374 5.045460 2.586909 29 C 12.126353 10.815534 10.102161 4.204043 3.501724 30 C 10.758553 9.499745 8.753989 2.822806 4.819816 31 C 14.394060 13.180927 12.398160 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314732 33 H 2.145550 3.227011 2.126848 6.626834 14.082097 34 H 3.977157 4.111130 3.583502 5.762958 13.094667 35 H 6.245295 5.346590 5.871732 7.753987 14.288324 36 H 6.177095 4.664122 4.143041 2.547604 9.700062 37 H 9.221228 8.864562 7.693169 3.331043 7.686491 38 H 11.161212 10.527291 9.446380 4.062428 5.616076 39 H 13.418406 12.578638 11.588907 5.805577 3.479034 40 H 12.606877 11.148145 10.544999 4.840408 3.483190 41 H 10.143005 8.741466 8.103961 2.459253 5.636616 42 H 4.201460 2.488775 2.046042 4.767823 11.960936 43 H 4.001980 3.235301 2.078205 4.646494 11.917000 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706990 3.553291 2.558529 1.394249 17 C 4.464841 4.654803 4.681796 3.822807 2.388312 18 C 4.829429 5.421920 5.065573 4.349001 2.789473 19 C 4.705824 5.310037 4.400141 3.843200 2.413313 20 C 4.257867 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522048 3.585308 2.558310 3.597329 23 C 8.810225 7.226372 5.645938 4.717364 5.816125 24 C 8.980095 7.635352 5.698168 4.777196 5.733535 25 C 10.333737 9.060110 7.016695 6.142638 7.003921 26 C 11.459233 10.042826 8.131856 7.273151 8.208384 27 C 12.714982 11.361650 9.365693 8.529209 9.400263 28 C 12.954631 11.784582 9.624469 8.810890 9.551335 29 C 11.976518 10.966117 8.708470 7.909772 8.544231 30 C 10.638506 9.595860 7.369716 6.539949 7.217710 31 C 14.323017 13.191638 10.995855 10.203600 10.903062 32 H 1.077182 3.124939 4.439164 5.192284 4.710314 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270104 3.491405 3.787466 2.786791 2.173575 35 H 5.594877 6.364034 6.135845 5.428995 3.869163 36 H 5.832934 5.199586 2.906644 2.184959 2.662870 37 H 9.652970 7.958314 6.555198 5.661019 6.775028 38 H 11.450496 9.888721 8.170392 7.317119 8.344229 39 H 13.592623 12.154205 10.243040 9.413918 10.328693 40 H 12.348769 11.493768 9.159886 8.402480 8.915605 41 H 9.914934 9.036214 6.734848 5.929259 6.484228 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672920 4.970162 4.255710 2.982605 22 C 4.477658 5.648433 6.065568 5.463700 4.270986 23 C 6.409066 7.601729 8.196466 7.757484 6.631766 24 C 6.519625 7.605293 7.969094 7.362836 6.276770 25 C 7.820443 8.817036 9.060651 8.394186 7.386407 26 C 8.935013 9.967867 10.305227 9.708637 8.692775 27 C 10.156701 11.126667 11.373078 10.732995 9.773905 28 C 10.394769 11.263637 11.339572 10.606144 9.728410 29 C 9.460374 10.265137 10.226474 9.421729 8.585557 30 C 8.139181 9.001244 9.030704 8.243694 7.338585 31 C 11.752278 12.573113 12.587744 11.835161 11.010177 32 H 4.711198 4.820895 5.014514 4.970342 4.786033 33 H 4.038455 5.139225 6.064689 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893364 2.680818 37 H 7.262560 8.460763 9.133942 8.766013 7.656204 38 H 8.974793 10.075862 10.551247 10.042970 8.984571 39 H 11.033684 12.027625 12.334363 11.736901 10.766967 40 H 9.877120 10.584392 10.405812 9.537267 8.792073 41 H 7.477813 8.271776 8.187984 7.327407 6.460655 42 H 4.063709 5.011431 5.099784 4.184249 2.939017 43 H 4.395956 5.620863 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010458 4.719320 3.011774 2.500730 1.397178 27 C 7.205017 5.973160 4.392905 3.766477 2.413976 28 C 7.397023 6.315748 5.203007 4.253064 2.785265 29 C 6.454876 5.534887 4.956618 3.746843 2.414286 30 C 5.092365 4.154118 3.784285 2.471717 1.397916 31 C 8.775005 7.728047 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825941 9.944631 11.274392 33 H 4.644019 5.315296 6.714489 7.299642 8.749060 34 H 3.870529 4.583442 6.219690 6.559721 7.924874 35 H 6.000106 7.053453 9.130948 8.871192 9.900862 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827792 3.478534 1.077196 2.227838 2.931297 38 H 6.191054 4.831545 2.704729 2.735678 2.158688 39 H 8.137435 6.859311 5.045370 4.639825 3.394118 40 H 6.934149 6.174694 5.898709 4.612131 3.394926 41 H 4.461767 3.764197 4.055200 2.659209 2.141463 42 H 2.690030 3.883690 6.084167 5.897229 7.090287 43 H 2.824692 3.557197 5.283773 5.475857 6.797073 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381501 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433712 13.669895 13.855808 12.831337 11.510478 33 H 9.619315 10.968805 11.509260 10.800010 9.427963 34 H 8.924521 10.201556 10.579953 9.758801 8.417821 35 H 11.140953 12.162588 12.076056 10.946875 9.806302 36 H 6.237847 7.306338 7.293498 6.203940 4.908269 37 H 2.876027 4.206239 5.250979 5.289530 4.302838 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288242 9.436572 9.547714 8.533199 7.248822 43 H 7.799614 9.052621 9.415956 8.609918 7.284271 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928815 4.153570 0.000000 34 H 11.964320 4.994228 3.572080 0.000000 35 H 13.280466 5.614158 7.027091 4.251232 0.000000 36 H 8.608950 6.639789 5.408614 4.507400 5.821526 37 H 6.581286 10.686171 7.341756 6.964652 10.052449 38 H 4.567735 12.459295 9.360146 8.835101 11.415529 39 H 2.664615 14.568430 11.695916 11.010579 13.124779 40 H 2.667203 13.149471 11.415260 10.275598 11.068294 41 H 4.584696 10.739293 8.978299 7.870157 8.950797 42 H 10.869887 4.577122 3.827890 4.524859 6.133986 43 H 10.791524 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589917 2.204806 0.000000 39 H 8.304154 4.648185 2.447511 0.000000 40 H 6.526453 6.310847 4.945001 4.290606 0.000000 41 H 4.100051 4.783140 4.286676 4.943769 2.473745 42 H 2.673122 7.055218 8.455062 10.365382 8.872119 43 H 3.378780 6.106330 7.748903 9.869348 9.142157 41 42 43 41 H 0.000000 42 H 6.512711 0.000000 43 H 6.771144 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356216 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709170689 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357048776 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3015. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1692 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3015. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2480 1691. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000539 -0.000000146 -0.000000342 2 9 -0.000001734 0.000001590 0.000000694 3 9 0.000000238 -0.000000027 0.000000069 4 8 -0.000001139 0.000000032 -0.000000414 5 1 -0.000001231 0.000000375 -0.000000159 6 7 -0.000002121 -0.000000214 -0.000000994 7 7 -0.000001098 -0.000000333 -0.000000719 8 7 -0.000001168 -0.000000427 -0.000000805 9 7 0.000000609 -0.000000165 0.000000088 10 7 0.000003293 -0.000000415 0.000000927 11 6 -0.000001660 -0.000000199 -0.000000826 12 6 -0.000001788 -0.000000339 -0.000001000 13 6 -0.000000654 -0.000000524 -0.000000711 14 6 -0.000000637 -0.000000071 -0.000000263 15 6 -0.000000685 0.000000457 0.000000067 16 6 -0.000001202 0.000000807 0.000000231 17 6 -0.000001230 0.000001197 0.000000545 18 6 -0.000000737 0.000001209 0.000000756 19 6 -0.000000230 0.000000758 0.000000607 20 6 -0.000000205 0.000000421 0.000000268 21 6 -0.000000036 -0.000000120 -0.000000107 22 6 0.000000062 -0.000000110 -0.000000112 23 6 0.000000007 -0.000000206 -0.000000156 24 6 0.000000576 -0.000000210 0.000000051 25 6 0.000001181 -0.000000259 0.000000242 26 6 0.000001186 -0.000000326 0.000000177 27 6 0.000001738 -0.000000356 0.000000357 28 6 0.000002271 -0.000000338 0.000000591 29 6 0.000002249 -0.000000274 0.000000659 30 6 0.000001711 -0.000000222 0.000000480 31 6 0.000002839 -0.000000390 0.000000754 32 1 -0.000001767 -0.000000116 -0.000000790 33 1 -0.000001962 -0.000000382 -0.000001090 34 1 -0.000001583 0.000000820 0.000000089 35 1 -0.000000772 0.000001546 0.000001029 36 1 0.000000374 -0.000000127 0.000000032 37 1 -0.000000110 -0.000000236 -0.000000230 38 1 0.000000779 -0.000000368 -0.000000014 39 1 0.000001743 -0.000000430 0.000000305 40 1 0.000002679 -0.000000245 0.000000835 41 1 0.000001696 -0.000000168 0.000000512 42 1 -0.000000240 -0.000000648 -0.000000651 43 1 -0.000000704 -0.000000819 -0.000000983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003293 RMS 0.000000946 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 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= 2.77D-11 DEPred=-1.57D-12 R=-1.77D+01 Trust test=-1.77D+01 RLast= 5.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-2.41651836D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002035 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 -0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 0.00000 0.00000 2.91887 R19 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 -0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 -0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 -0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 -0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 -0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 -0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 -0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13432 D5 -2.85223 0.00000 0.00000 0.00000 0.00000 -2.85223 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09301 D46 -3.03093 0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90183 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 -0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00000 0.00000 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07770 0.00000 0.00000 0.00003 0.00003 -3.07766 D80 0.06458 0.00000 0.00000 0.00003 0.00003 0.06461 D81 0.07531 0.00000 0.00000 0.00003 0.00003 0.07534 D82 -3.06560 0.00000 0.00000 0.00003 0.00003 -3.06557 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? 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=-2.627338D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233967 5.336064 7.763113 2 9 0 -0.209398 7.358284 1.454099 3 9 0 3.029556 10.099841 4.840815 4 8 0 2.783126 5.893664 5.091162 5 1 0 1.838038 5.707574 5.036010 6 7 0 4.851964 6.240108 1.504169 7 7 0 4.808766 8.241231 2.550052 8 7 0 4.710839 7.232900 3.444444 9 7 0 1.916308 7.709221 8.767770 10 7 0 -0.156711 9.187807 15.911227 11 6 0 4.895027 7.593325 1.406766 12 6 0 4.725917 6.052019 2.801496 13 6 0 4.463369 7.507977 4.834623 14 6 0 2.973941 7.286568 5.178664 15 6 0 2.074390 8.054482 4.161651 16 6 0 1.282075 7.344789 3.260261 17 6 0 0.549357 8.050813 2.323637 18 6 0 0.525408 9.443973 2.303929 19 6 0 1.347047 10.131592 3.171366 20 6 0 2.119886 9.440133 4.055791 21 6 0 2.621983 7.813804 6.505053 22 6 0 2.249854 7.098283 7.625130 23 6 0 1.780203 5.496557 9.376803 24 6 0 1.658575 6.838349 9.749277 25 6 0 1.271825 7.320941 11.080665 26 6 0 1.069421 6.441030 12.146918 27 6 0 0.701839 6.917131 13.391365 28 6 0 0.532261 8.290731 13.584712 29 6 0 0.734577 9.179568 12.524841 30 6 0 1.101600 8.693339 11.284913 31 6 0 0.152073 8.786245 14.868941 32 1 0 4.999126 8.114553 0.469854 33 1 0 4.645933 5.110876 3.316839 34 1 0 1.267080 6.266251 3.226285 35 1 0 -0.180083 9.936461 1.642539 36 1 0 2.637968 8.887359 6.627331 37 1 0 1.614052 4.623522 9.985536 38 1 0 1.201942 5.376803 12.016279 39 1 0 0.547060 6.233943 14.213266 40 1 0 0.602738 10.240434 12.678917 41 1 0 1.259843 9.370014 10.458556 42 1 0 4.745252 8.537391 5.020327 43 1 0 5.057009 6.840055 5.455607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061379 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780624 4.443752 4.555198 0.964812 0.000000 6 N 6.844383 5.183649 5.417741 4.155314 4.673462 7 N 6.499661 5.211783 3.444940 4.008931 4.628675 8 N 5.327643 5.309042 3.604984 2.867283 3.621144 9 N 2.596559 7.624406 4.730260 4.191070 4.235417 10 N 9.324325 14.572525 11.555870 11.686223 11.591436 11 C 7.251180 5.110053 4.642768 4.574248 5.106138 12 C 5.598218 5.280070 4.839558 3.007006 3.667634 13 C 4.273581 5.769324 2.962029 2.344149 3.189729 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515063 3.609878 2.357350 2.456711 2.515620 16 C 5.021628 2.342412 3.625211 2.776889 2.478478 17 C 6.308381 1.345883 4.084861 4.159593 3.808994 18 C 7.042498 2.369018 3.624460 5.046846 4.811231 19 C 6.698347 3.614244 2.370423 4.869083 4.825962 20 C 5.531784 4.065521 1.370758 3.753574 3.869401 21 C 2.805792 5.808300 2.856881 2.389977 2.684933 22 C 1.767684 6.648093 4.167697 2.855954 2.967694 23 C 1.683940 8.378172 6.582271 4.419305 4.346304 24 C 2.555932 8.518781 6.050613 4.884166 4.850335 25 C 3.983919 9.739928 7.053200 6.339976 6.281832 26 C 4.668497 10.808011 8.402866 7.281489 7.189836 27 C 6.043542 11.980120 9.415934 8.618155 8.518564 28 C 6.746620 12.188982 9.271736 9.107838 9.025412 29 C 6.300377 11.259196 8.072056 8.381724 8.327963 30 C 4.995661 10.007296 6.871802 7.002018 6.964619 31 C 8.168894 13.495470 10.515168 10.530642 10.440653 32 H 8.279960 5.354382 5.189014 5.585651 6.052752 33 H 5.063363 5.665235 5.461222 2.689058 3.346023 34 H 4.731060 2.552091 4.517681 2.432074 1.978186 35 H 8.028246 2.585220 4.534032 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142719 7.646036 5.189884 5.071799 38 H 4.376775 10.838718 8.782628 7.122116 7.016993 39 H 6.727282 12.830928 10.437950 9.398328 9.282550 40 H 7.132943 11.617352 8.206403 9.012353 8.971444 41 H 4.948443 9.342696 5.934943 6.573760 6.569002 42 H 4.906926 6.217462 2.327463 3.293061 4.057093 43 H 3.944127 6.634431 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799754 14.336606 13 C 3.584748 2.424092 1.438577 4.690167 12.118503 14 C 4.257224 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621745 12.013108 16 C 4.128957 3.707500 3.435529 5.555873 12.865215 17 C 4.739474 4.269671 4.386698 6.596370 13.653347 18 C 5.442744 4.455819 4.869029 6.835584 13.626792 19 C 5.496148 3.992868 4.448829 6.124678 12.862973 20 C 4.920893 3.306764 3.458129 5.023968 12.074681 21 C 5.697208 4.539466 3.750746 2.372510 9.903793 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483334 7.956755 6.840789 2.298984 7.750849 24 C 8.862135 7.982520 7.015903 1.337236 6.839944 25 C 10.280801 9.280530 8.375347 2.432201 5.372172 26 C 11.296730 10.455776 9.466786 3.707312 4.818527 27 C 12.609017 11.668511 10.729073 4.845613 3.498969 28 C 12.992475 11.834469 11.018373 5.045460 2.586909 29 C 12.126356 10.815540 10.102167 4.204044 3.501724 30 C 10.758556 9.499751 8.753995 2.822808 4.819816 31 C 14.394059 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314733 33 H 2.145550 3.227011 2.126848 6.626832 14.082094 34 H 3.977155 4.111129 3.583501 5.762961 13.094672 35 H 6.245292 5.346588 5.871731 7.753991 14.288334 36 H 6.177095 4.664123 4.143041 2.547604 9.700063 37 H 9.221227 8.864561 7.693168 3.331043 7.686488 38 H 11.161202 10.527278 9.446365 4.062426 5.616076 39 H 13.418398 12.578629 11.588895 5.805576 3.479034 40 H 12.606884 11.148156 10.545009 4.840410 3.483190 41 H 10.143012 8.741478 8.103974 2.459255 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960935 43 H 4.001980 3.235300 2.078205 4.646491 11.916997 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068247 3.706988 3.553290 2.558529 1.394249 17 C 4.464840 4.654802 4.681795 3.822807 2.388312 18 C 4.829428 5.421918 5.065572 4.349001 2.789473 19 C 4.705824 5.310036 4.400141 3.843200 2.413313 20 C 4.257868 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522047 3.585307 2.558310 3.597331 23 C 8.810224 7.226370 5.645936 4.717364 5.816127 24 C 8.980095 7.635350 5.698166 4.777196 5.733537 25 C 10.333736 9.060108 7.016693 6.142638 7.003924 26 C 11.459228 10.042818 8.131846 7.273149 8.208391 27 C 12.714978 11.361643 9.365684 8.529208 9.400270 28 C 12.954631 11.784580 9.624468 8.810891 9.551338 29 C 11.976523 10.966120 8.708476 7.909774 8.544230 30 C 10.638510 9.595864 7.369723 6.539950 7.217709 31 C 14.323017 13.191637 10.995853 10.203600 10.903066 32 H 1.077182 3.124939 4.439164 5.192285 4.710314 33 H 3.142129 1.075976 2.843078 3.315959 3.998920 34 H 4.270102 3.491403 3.787465 2.786791 2.173575 35 H 5.594875 6.364033 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906645 2.184959 2.662871 37 H 9.652970 7.958313 6.555196 5.661019 6.775030 38 H 11.450486 9.888708 8.170374 7.317115 8.344238 39 H 13.592615 12.154195 10.243027 9.413916 10.328701 40 H 12.348777 11.493775 9.159898 8.402483 8.915602 41 H 9.914943 9.036223 6.734864 5.929262 6.484221 42 H 3.737849 3.331765 1.083346 2.174205 2.846757 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541752 4.672921 4.970163 4.255711 2.982605 22 C 4.477660 5.648436 6.065571 5.463701 4.270988 23 C 6.409070 7.601733 8.196471 7.757488 6.631768 24 C 6.519629 7.605298 7.969099 7.362840 6.276772 25 C 7.820448 8.817041 9.060657 8.394190 7.386409 26 C 8.935025 9.967884 10.305243 9.708648 8.692781 27 C 10.156713 11.126683 11.373095 10.733006 9.773911 28 C 10.394774 11.263643 11.339580 10.606150 9.728413 29 C 9.460371 10.265133 10.226471 9.421728 8.585557 30 C 8.139177 9.001237 9.030699 8.243692 7.338584 31 C 11.752283 12.573120 12.587752 11.835167 11.010181 32 H 4.711196 4.820893 5.014513 4.970341 4.786034 33 H 4.038453 5.139223 6.064688 6.009276 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262563 8.460768 9.133946 8.766016 7.656206 38 H 8.974812 10.075888 10.551271 10.042986 8.984579 39 H 11.033701 12.027648 12.334386 11.736916 10.766975 40 H 9.877112 10.584380 10.405801 9.537261 8.792071 41 H 7.477800 8.271758 8.187967 7.327397 6.460650 42 H 4.063708 5.011429 5.099783 4.184248 2.939016 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010457 4.719319 3.011774 2.500729 1.397178 27 C 7.205016 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203006 4.253064 2.785264 29 C 6.454878 5.534888 4.956617 3.746843 2.414286 30 C 5.092367 4.154119 3.784283 2.471717 1.397916 31 C 8.775005 7.728047 6.605789 5.681092 4.213312 32 H 6.493450 7.732352 9.825940 9.944630 11.274392 33 H 4.644019 5.315294 6.714486 7.299640 8.749057 34 H 3.870530 4.583444 6.219694 6.559725 7.924878 35 H 6.000108 7.053456 9.130953 8.871199 9.900870 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931295 38 H 6.191050 4.831543 2.704730 2.735678 2.158687 39 H 8.137433 6.859310 5.045370 4.639825 3.394118 40 H 6.934152 6.174696 5.898707 4.612131 3.394926 41 H 4.461771 3.764199 4.055199 2.659209 2.141463 42 H 2.690030 3.883689 6.084165 5.897227 7.090285 43 H 2.824691 3.557195 5.283770 5.475853 6.797069 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433707 13.669891 13.855808 12.831342 11.510482 33 H 9.619306 10.968797 11.509257 10.800013 9.427966 34 H 8.924534 10.201568 10.579957 9.758797 8.417816 35 H 11.140973 12.162609 12.076066 10.946871 9.806296 36 H 6.237845 7.306336 7.293499 6.203943 4.908273 37 H 2.876026 4.206238 5.250976 5.289527 4.302835 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288230 9.436562 9.547713 8.533208 7.248831 43 H 7.799598 9.052607 9.415952 8.609925 7.284280 31 32 33 34 35 31 C 0.000000 32 H 15.207853 0.000000 33 H 12.928813 4.153570 0.000000 34 H 11.964324 4.994227 3.572078 0.000000 35 H 13.280476 5.614156 7.027090 4.251232 0.000000 36 H 8.608951 6.639790 5.408614 4.507400 5.821528 37 H 6.581283 10.686170 7.341754 6.964656 10.052455 38 H 4.567735 12.459287 9.360132 8.835121 11.415558 39 H 2.664615 14.568424 11.695904 11.010596 13.124808 40 H 2.667203 13.149479 11.415266 10.275589 11.068281 41 H 4.584696 10.739301 8.978307 7.870143 8.950777 42 H 10.869886 4.577122 3.827890 4.524858 6.133985 43 H 10.791521 5.146400 2.780894 4.434263 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589912 2.204809 0.000000 39 H 8.304152 4.648185 2.447511 0.000000 40 H 6.526459 6.310843 4.945002 4.290606 0.000000 41 H 4.100058 4.783137 4.286676 4.943769 2.473746 42 H 2.673122 7.055217 8.455041 10.365367 8.872134 43 H 3.378779 6.106327 7.748876 9.869327 9.142172 41 42 43 41 H 0.000000 42 H 6.512732 0.000000 43 H 6.771165 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356219 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708449175 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356327255 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3202. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2899 1246. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3202. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2488 1706. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000527 -0.000000139 -0.000000312 2 9 -0.000001739 0.000001572 0.000000681 3 9 0.000000257 -0.000000030 0.000000080 4 8 -0.000001158 0.000000031 -0.000000426 5 1 -0.000001228 0.000000367 -0.000000157 6 7 -0.000002105 -0.000000195 -0.000001007 7 7 -0.000001085 -0.000000331 -0.000000710 8 7 -0.000001187 -0.000000419 -0.000000840 9 7 0.000000604 -0.000000169 0.000000096 10 7 0.000003292 -0.000000417 0.000000920 11 6 -0.000001677 -0.000000217 -0.000000829 12 6 -0.000001786 -0.000000340 -0.000000973 13 6 -0.000000661 -0.000000527 -0.000000701 14 6 -0.000000627 -0.000000024 -0.000000321 15 6 -0.000000655 0.000000360 0.000000115 16 6 -0.000001179 0.000000810 0.000000242 17 6 -0.000001229 0.000001191 0.000000559 18 6 -0.000000751 0.000001208 0.000000746 19 6 -0.000000249 0.000000842 0.000000585 20 6 -0.000000205 0.000000401 0.000000279 21 6 -0.000000052 -0.000000084 -0.000000106 22 6 0.000000025 -0.000000149 -0.000000079 23 6 0.000000015 -0.000000199 -0.000000188 24 6 0.000000619 -0.000000213 0.000000057 25 6 0.000001162 -0.000000255 0.000000222 26 6 0.000001187 -0.000000336 0.000000169 27 6 0.000001721 -0.000000393 0.000000349 28 6 0.000002271 -0.000000341 0.000000591 29 6 0.000002275 -0.000000253 0.000000643 30 6 0.000001718 -0.000000231 0.000000466 31 6 0.000002833 -0.000000375 0.000000791 32 1 -0.000001769 -0.000000116 -0.000000786 33 1 -0.000001960 -0.000000380 -0.000001095 34 1 -0.000001582 0.000000818 0.000000092 35 1 -0.000000772 0.000001544 0.000001035 36 1 0.000000367 -0.000000131 0.000000035 37 1 -0.000000109 -0.000000220 -0.000000250 38 1 0.000000762 -0.000000353 -0.000000007 39 1 0.000001736 -0.000000432 0.000000304 40 1 0.000002685 -0.000000237 0.000000837 41 1 0.000001708 -0.000000167 0.000000524 42 1 -0.000000239 -0.000000652 -0.000000656 43 1 -0.000000704 -0.000000818 -0.000000977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003292 RMS 0.000000947 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 0.000000009 Search for a local minimum. Step number 205 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= -3.41D-11 DEPred=-2.63D-12 R= 1.30D+01 Trust test= 1.30D+01 RLast= 6.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-1.90538391D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001768 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 -0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91887 -0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 -0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 -0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 -0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 -0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 -0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 -0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 -0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 -0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 -0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 -0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13432 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85223 -0.00000 0.00000 -0.00000 -0.00000 -2.85223 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09301 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90183 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 -0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00000 -0.00000 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07766 -0.00000 0.00000 -0.00003 -0.00003 -3.07769 D80 0.06461 -0.00000 0.00000 -0.00003 -0.00003 0.06458 D81 0.07534 -0.00000 0.00000 -0.00003 -0.00003 0.07532 D82 -3.06557 -0.00000 0.00000 -0.00003 -0.00003 -3.06560 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00000 -0.00000 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 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=-1.993435D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233978 5.336064 7.763115 2 9 0 -0.209403 7.358271 1.454106 3 9 0 3.029549 10.099841 4.840813 4 8 0 2.783134 5.893664 5.091164 5 1 0 1.838048 5.707570 5.036013 6 7 0 4.851967 6.240114 1.504167 7 7 0 4.808762 8.241238 2.550050 8 7 0 4.710840 7.232907 3.444442 9 7 0 1.916310 7.709221 8.767770 10 7 0 -0.156716 9.187810 15.911224 11 6 0 4.895024 7.593332 1.406764 12 6 0 4.725922 6.052025 2.801494 13 6 0 4.463371 7.507983 4.834621 14 6 0 2.973945 7.286569 5.178664 15 6 0 2.074389 8.054478 4.161652 16 6 0 1.282075 7.344782 3.260264 17 6 0 0.549352 8.050803 2.323642 18 6 0 0.525397 9.443962 2.303933 19 6 0 1.347036 10.131585 3.171368 20 6 0 2.119880 9.440130 4.055791 21 6 0 2.621985 7.813804 6.505054 22 6 0 2.249858 7.098283 7.625130 23 6 0 1.780211 5.496557 9.376804 24 6 0 1.658578 6.838349 9.749277 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069391 6.441028 12.146910 27 6 0 0.701807 6.917129 13.391356 28 6 0 0.532259 8.290732 13.584710 29 6 0 0.734607 9.179572 12.524847 30 6 0 1.101630 8.693341 11.284919 31 6 0 0.152069 8.786247 14.868939 32 1 0 4.999119 8.114560 0.469851 33 1 0 4.645943 5.110882 3.316837 34 1 0 1.267083 6.266244 3.226289 35 1 0 -0.180097 9.936448 1.642544 36 1 0 2.637967 8.887359 6.627330 37 1 0 1.614064 4.623522 9.985538 38 1 0 1.201885 5.376798 12.016266 39 1 0 0.547003 6.233939 14.213252 40 1 0 0.602791 10.240439 12.678928 41 1 0 1.259897 9.370018 10.458569 42 1 0 4.745250 8.537398 5.020325 43 1 0 5.057015 6.840063 5.455605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061376 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443751 4.555198 0.964812 0.000000 6 N 6.844385 5.183652 5.417740 4.155315 4.673462 7 N 6.499661 5.211785 3.444938 4.008931 4.628675 8 N 5.327644 5.309043 3.604982 2.867283 3.621144 9 N 2.596559 7.624402 4.730261 4.191070 4.235416 10 N 9.324325 14.572517 11.555868 11.686223 11.591435 11 C 7.251181 5.110055 4.642766 4.574249 5.106138 12 C 5.598220 5.280072 4.839557 3.007006 3.667634 13 C 4.273582 5.769325 2.962028 2.344149 3.189728 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515061 3.609878 2.357350 2.456711 2.515620 16 C 5.021626 2.342412 3.625211 2.776889 2.478477 17 C 6.308379 1.345883 4.084861 4.159593 3.808994 18 C 7.042496 2.369018 3.624460 5.046845 4.811230 19 C 6.698346 3.614244 2.370423 4.869083 4.825962 20 C 5.531783 4.065520 1.370758 3.753574 3.869401 21 C 2.805791 5.808299 2.856881 2.389977 2.684933 22 C 1.767684 6.648090 4.167697 2.855954 2.967693 23 C 1.683940 8.378167 6.582271 4.419305 4.346302 24 C 2.555932 8.518776 6.050613 4.884166 4.850334 25 C 3.983919 9.739922 7.053200 6.339976 6.281831 26 C 4.668498 10.807993 8.402868 7.281489 7.189830 27 C 6.043543 11.980102 9.415935 8.618155 8.518559 28 C 6.746620 12.188975 9.271736 9.107838 9.025411 29 C 6.300378 11.259201 8.072053 8.381724 8.327966 30 C 4.995661 10.007303 6.871799 7.002018 6.964623 31 C 8.168895 13.495463 10.515167 10.530642 10.440652 32 H 8.279960 5.354384 5.189012 5.585651 6.052752 33 H 5.063365 5.665237 5.461221 2.689059 3.346024 34 H 4.731058 2.552091 4.517681 2.432074 1.978185 35 H 8.028243 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142714 7.646036 5.189883 5.071798 38 H 4.376776 10.838690 8.782632 7.122116 7.016983 39 H 6.727282 12.830903 10.437952 9.398327 9.282542 40 H 7.132944 11.617366 8.206399 9.012354 8.971450 41 H 4.948443 9.342715 5.934938 6.573760 6.569011 42 H 4.906927 6.217463 2.327462 3.293060 4.057093 43 H 3.944129 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799755 14.336607 13 C 3.584748 2.424092 1.438577 4.690168 12.118504 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621744 12.013105 16 C 4.128959 3.707500 3.435530 5.555870 12.865211 17 C 4.739476 4.269672 4.386699 6.596366 13.653341 18 C 5.442745 4.455820 4.869030 6.835581 13.626785 19 C 5.496149 3.992868 4.448829 6.124675 12.862967 20 C 4.920893 3.306764 3.458128 5.023966 12.074678 21 C 5.697209 4.539466 3.750746 2.372510 9.903793 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483335 7.956756 6.840790 2.298984 7.750850 24 C 8.862136 7.982521 7.015905 1.337236 6.839945 25 C 10.280803 9.280531 8.375348 2.432201 5.372172 26 C 11.296735 10.455782 9.466793 3.707313 4.818527 27 C 12.609022 11.668516 10.729079 4.845613 3.498969 28 C 12.992476 11.834469 11.018374 5.045460 2.586909 29 C 12.126354 10.815535 10.102162 4.204043 3.501724 30 C 10.758553 9.499746 8.753990 2.822806 4.819816 31 C 14.394060 13.180928 12.398160 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314732 33 H 2.145550 3.227011 2.126848 6.626834 14.082096 34 H 3.977157 4.111130 3.583502 5.762959 13.094668 35 H 6.245294 5.346589 5.871732 7.753987 14.288325 36 H 6.177095 4.664122 4.143041 2.547604 9.700062 37 H 9.221228 8.864562 7.693169 3.331043 7.686491 38 H 11.161211 10.527289 9.446378 4.062428 5.616076 39 H 13.418405 12.578637 11.588905 5.805577 3.479034 40 H 12.606878 11.148147 10.545001 4.840408 3.483190 41 H 10.143006 8.741468 8.103963 2.459253 5.636616 42 H 4.201460 2.488775 2.046042 4.767822 11.960936 43 H 4.001980 3.235301 2.078205 4.646494 11.916999 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706990 3.553291 2.558529 1.394249 17 C 4.464841 4.654803 4.681796 3.822807 2.388312 18 C 4.829429 5.421920 5.065573 4.349001 2.789473 19 C 4.705824 5.310037 4.400141 3.843200 2.413313 20 C 4.257867 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522048 3.585308 2.558310 3.597329 23 C 8.810225 7.226372 5.645937 4.717364 5.816125 24 C 8.980095 7.635351 5.698168 4.777196 5.733535 25 C 10.333737 9.060110 7.016695 6.142638 7.003922 26 C 11.459233 10.042825 8.131855 7.273151 8.208385 27 C 12.714982 11.361649 9.365692 8.529209 9.400264 28 C 12.954631 11.784582 9.624469 8.810891 9.551335 29 C 11.976519 10.966117 8.708471 7.909773 8.544230 30 C 10.638506 9.595861 7.369717 6.539949 7.217710 31 C 14.323017 13.191638 10.995854 10.203600 10.903063 32 H 1.077182 3.124939 4.439164 5.192284 4.710314 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270104 3.491405 3.787466 2.786791 2.173575 35 H 5.594876 6.364034 6.135845 5.428995 3.869163 36 H 5.832935 5.199586 2.906645 2.184959 2.662870 37 H 9.652970 7.958314 6.555197 5.661019 6.775028 38 H 11.450495 9.888720 8.170389 7.317118 8.344231 39 H 13.592622 12.154203 10.243038 9.413918 10.328694 40 H 12.348770 11.493768 9.159888 8.402481 8.915605 41 H 9.914935 9.036216 6.734850 5.929259 6.484227 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672920 4.970162 4.255710 2.982605 22 C 4.477658 5.648433 6.065568 5.463700 4.270987 23 C 6.409066 7.601729 8.196467 7.757485 6.631766 24 C 6.519626 7.605294 7.969095 7.362836 6.276771 25 C 7.820444 8.817036 9.060651 8.394186 7.386407 26 C 8.935014 9.967869 10.305229 9.708638 8.692776 27 C 10.156703 11.126669 11.373080 10.732996 9.773906 28 C 10.394769 11.263637 11.339573 10.606145 9.728410 29 C 9.460374 10.265137 10.226473 9.421729 8.585557 30 C 8.139181 9.001243 9.030703 8.243694 7.338585 31 C 11.752279 12.573114 12.587745 11.835161 11.010177 32 H 4.711197 4.820895 5.014514 4.970342 4.786034 33 H 4.038455 5.139225 6.064689 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893363 2.680818 37 H 7.262560 8.460764 9.133942 8.766013 7.656204 38 H 8.974795 10.075866 10.551250 10.042972 8.984572 39 H 11.033686 12.027628 12.334366 11.736903 10.766968 40 H 9.877119 10.584390 10.405810 9.537266 8.792073 41 H 7.477811 8.271774 8.187981 7.327406 6.460654 42 H 4.063709 5.011430 5.099784 4.184248 2.939017 43 H 4.395956 5.620863 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010458 4.719320 3.011774 2.500729 1.397178 27 C 7.205017 5.973160 4.392904 3.766477 2.413976 28 C 7.397023 6.315748 5.203007 4.253064 2.785264 29 C 6.454876 5.534887 4.956618 3.746843 2.414286 30 C 5.092365 4.154118 3.784285 2.471717 1.397916 31 C 8.775005 7.728047 6.605790 5.681092 4.213312 32 H 6.493450 7.732352 9.825941 9.944631 11.274392 33 H 4.644019 5.315296 6.714489 7.299642 8.749059 34 H 3.870529 4.583442 6.219691 6.559722 7.924874 35 H 6.000106 7.053453 9.130948 8.871193 9.900863 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478534 1.077196 2.227838 2.931297 38 H 6.191053 4.831545 2.704730 2.735678 2.158688 39 H 8.137435 6.859311 5.045370 4.639825 3.394118 40 H 6.934149 6.174694 5.898709 4.612131 3.394926 41 H 4.461767 3.764197 4.055200 2.659209 2.141463 42 H 2.690030 3.883690 6.084167 5.897229 7.090287 43 H 2.824692 3.557196 5.283773 5.475856 6.797073 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381501 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433711 13.669894 13.855808 12.831338 11.510478 33 H 9.619314 10.968804 11.509259 10.800010 9.427964 34 H 8.924523 10.201557 10.579953 9.758801 8.417820 35 H 11.140955 12.162591 12.076057 10.946874 9.806301 36 H 6.237847 7.306337 7.293498 6.203940 4.908270 37 H 2.876027 4.206239 5.250979 5.289530 4.302838 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288241 9.436571 9.547714 8.533200 7.248823 43 H 7.799612 9.052619 9.415955 8.609919 7.284272 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928815 4.153570 0.000000 34 H 11.964321 4.994228 3.572080 0.000000 35 H 13.280467 5.614158 7.027091 4.251232 0.000000 36 H 8.608950 6.639789 5.408614 4.507400 5.821526 37 H 6.581285 10.686171 7.341756 6.964652 10.052450 38 H 4.567735 12.459294 9.360144 8.835104 11.415533 39 H 2.664615 14.568429 11.695914 11.010581 13.124783 40 H 2.667203 13.149472 11.415260 10.275597 11.068292 41 H 4.584696 10.739294 8.978300 7.870155 8.950794 42 H 10.869887 4.577122 3.827890 4.524859 6.133986 43 H 10.791524 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589916 2.204807 0.000000 39 H 8.304154 4.648185 2.447511 0.000000 40 H 6.526454 6.310847 4.945001 4.290606 0.000000 41 H 4.100052 4.783139 4.286676 4.943769 2.473745 42 H 2.673122 7.055218 8.455059 10.365380 8.872121 43 H 3.378780 6.106330 7.748899 9.869345 9.142159 41 42 43 41 H 0.000000 42 H 6.512714 0.000000 43 H 6.771146 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356217 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709101205 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356979292 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1449. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2857 2711. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 37. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3171 985. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 A.U. after 5 cycles NFock= 5 Conv=0.27D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000539 -0.000000144 -0.000000346 2 9 -0.000001732 0.000001590 0.000000695 3 9 0.000000247 -0.000000020 0.000000076 4 8 -0.000001138 0.000000031 -0.000000415 5 1 -0.000001232 0.000000375 -0.000000159 6 7 -0.000002122 -0.000000214 -0.000000996 7 7 -0.000001099 -0.000000336 -0.000000715 8 7 -0.000001167 -0.000000425 -0.000000806 9 7 0.000000607 -0.000000165 0.000000090 10 7 0.000003293 -0.000000415 0.000000925 11 6 -0.000001659 -0.000000199 -0.000000828 12 6 -0.000001788 -0.000000337 -0.000000995 13 6 -0.000000652 -0.000000525 -0.000000715 14 6 -0.000000636 -0.000000070 -0.000000263 15 6 -0.000000683 0.000000447 0.000000070 16 6 -0.000001209 0.000000809 0.000000223 17 6 -0.000001227 0.000001199 0.000000550 18 6 -0.000000737 0.000001203 0.000000755 19 6 -0.000000232 0.000000758 0.000000604 20 6 -0.000000214 0.000000421 0.000000264 21 6 -0.000000037 -0.000000120 -0.000000107 22 6 0.000000062 -0.000000114 -0.000000108 23 6 0.000000009 -0.000000205 -0.000000154 24 6 0.000000578 -0.000000208 0.000000045 25 6 0.000001179 -0.000000259 0.000000243 26 6 0.000001184 -0.000000327 0.000000181 27 6 0.000001739 -0.000000356 0.000000354 28 6 0.000002272 -0.000000340 0.000000587 29 6 0.000002251 -0.000000277 0.000000658 30 6 0.000001712 -0.000000221 0.000000480 31 6 0.000002836 -0.000000387 0.000000761 32 1 -0.000001767 -0.000000115 -0.000000790 33 1 -0.000001962 -0.000000383 -0.000001090 34 1 -0.000001582 0.000000821 0.000000090 35 1 -0.000000772 0.000001546 0.000001029 36 1 0.000000374 -0.000000126 0.000000033 37 1 -0.000000110 -0.000000236 -0.000000230 38 1 0.000000780 -0.000000368 -0.000000015 39 1 0.000001742 -0.000000430 0.000000306 40 1 0.000002679 -0.000000244 0.000000835 41 1 0.000001697 -0.000000168 0.000000512 42 1 -0.000000240 -0.000000647 -0.000000651 43 1 -0.000000705 -0.000000819 -0.000000983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003293 RMS 0.000000946 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 206 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= 1.50D-11 DEPred=-1.99D-12 R=-7.53D+00 Trust test=-7.53D+00 RLast= 5.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-2.05260382D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001871 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 -0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 0.00000 0.00000 2.91887 R19 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 -0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 -0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 -0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 -0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 -0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 -0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 -0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 -0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 -0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 -0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 -0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 -0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 -0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13432 D5 -2.85223 0.00000 0.00000 0.00000 0.00000 -2.85223 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09301 D46 -3.03093 0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90183 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 -0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00000 0.00000 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07769 0.00000 0.00000 0.00003 0.00003 -3.07766 D80 0.06458 0.00000 0.00000 0.00003 0.00003 0.06461 D81 0.07532 0.00000 0.00000 0.00003 0.00003 0.07535 D82 -3.06560 0.00000 0.00000 0.00003 0.00003 -3.06557 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.224274D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233967 5.336064 7.763113 2 9 0 -0.209398 7.358285 1.454099 3 9 0 3.029557 10.099841 4.840815 4 8 0 2.783125 5.893664 5.091162 5 1 0 1.838038 5.707574 5.036010 6 7 0 4.851964 6.240107 1.504169 7 7 0 4.808766 8.241231 2.550052 8 7 0 4.710838 7.232900 3.444444 9 7 0 1.916308 7.709221 8.767770 10 7 0 -0.156710 9.187807 15.911227 11 6 0 4.895027 7.593325 1.406766 12 6 0 4.725916 6.052019 2.801496 13 6 0 4.463369 7.507977 4.834623 14 6 0 2.973941 7.286568 5.178664 15 6 0 2.074390 8.054482 4.161651 16 6 0 1.282075 7.344789 3.260261 17 6 0 0.549357 8.050814 2.323637 18 6 0 0.525408 9.443973 2.303929 19 6 0 1.347047 10.131592 3.171366 20 6 0 2.119886 9.440133 4.055791 21 6 0 2.621982 7.813804 6.505053 22 6 0 2.249853 7.098283 7.625130 23 6 0 1.780203 5.496557 9.376803 24 6 0 1.658574 6.838349 9.749277 25 6 0 1.271825 7.320941 11.080665 26 6 0 1.069423 6.441030 12.146918 27 6 0 0.701841 6.917131 13.391365 28 6 0 0.532261 8.290731 13.584712 29 6 0 0.734575 9.179568 12.524841 30 6 0 1.101598 8.693339 11.284912 31 6 0 0.152073 8.786245 14.868941 32 1 0 4.999126 8.114553 0.469854 33 1 0 4.645932 5.110876 3.316839 34 1 0 1.267080 6.266251 3.226285 35 1 0 -0.180083 9.936462 1.642539 36 1 0 2.637969 8.887359 6.627331 37 1 0 1.614051 4.623522 9.985536 38 1 0 1.201945 5.376803 12.016280 39 1 0 0.547063 6.233943 14.213267 40 1 0 0.602735 10.240433 12.678916 41 1 0 1.259839 9.370014 10.458555 42 1 0 4.745252 8.537391 5.020327 43 1 0 5.057009 6.840054 5.455607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061379 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780624 4.443752 4.555198 0.964812 0.000000 6 N 6.844383 5.183649 5.417741 4.155314 4.673462 7 N 6.499661 5.211783 3.444940 4.008931 4.628675 8 N 5.327643 5.309042 3.604984 2.867283 3.621144 9 N 2.596559 7.624406 4.730260 4.191070 4.235417 10 N 9.324325 14.572525 11.555870 11.686223 11.591436 11 C 7.251180 5.110053 4.642768 4.574248 5.106138 12 C 5.598218 5.280070 4.839558 3.007006 3.667634 13 C 4.273581 5.769324 2.962029 2.344149 3.189729 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515063 3.609878 2.357350 2.456711 2.515620 16 C 5.021629 2.342412 3.625211 2.776889 2.478478 17 C 6.308382 1.345883 4.084861 4.159593 3.808994 18 C 7.042498 2.369018 3.624460 5.046846 4.811231 19 C 6.698348 3.614244 2.370423 4.869083 4.825962 20 C 5.531784 4.065521 1.370758 3.753574 3.869401 21 C 2.805792 5.808300 2.856881 2.389977 2.684933 22 C 1.767684 6.648093 4.167697 2.855954 2.967694 23 C 1.683940 8.378173 6.582271 4.419305 4.346304 24 C 2.555932 8.518781 6.050613 4.884166 4.850335 25 C 3.983919 9.739928 7.053200 6.339976 6.281832 26 C 4.668497 10.808012 8.402866 7.281489 7.189837 27 C 6.043542 11.980121 9.415934 8.618155 8.518564 28 C 6.746620 12.188982 9.271737 9.107838 9.025412 29 C 6.300377 11.259195 8.072056 8.381724 8.327963 30 C 4.995661 10.007296 6.871802 7.002018 6.964619 31 C 8.168894 13.495471 10.515168 10.530642 10.440653 32 H 8.279960 5.354382 5.189014 5.585651 6.052752 33 H 5.063363 5.665235 5.461222 2.689058 3.346023 34 H 4.731060 2.552091 4.517681 2.432074 1.978186 35 H 8.028246 2.585220 4.534032 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142719 7.646036 5.189884 5.071800 38 H 4.376775 10.838719 8.782628 7.122116 7.016993 39 H 6.727282 12.830930 10.437950 9.398328 9.282550 40 H 7.132943 11.617351 8.206403 9.012353 8.971444 41 H 4.948443 9.342695 5.934943 6.573760 6.569002 42 H 4.906926 6.217462 2.327463 3.293061 4.057093 43 H 3.944127 6.634431 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799754 14.336606 13 C 3.584748 2.424092 1.438577 4.690167 12.118503 14 C 4.257224 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621745 12.013108 16 C 4.128957 3.707500 3.435529 5.555873 12.865216 17 C 4.739474 4.269671 4.386698 6.596370 13.653347 18 C 5.442744 4.455819 4.869029 6.835584 13.626792 19 C 5.496148 3.992868 4.448829 6.124678 12.862973 20 C 4.920893 3.306764 3.458129 5.023968 12.074682 21 C 5.697208 4.539466 3.750746 2.372510 9.903793 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483333 7.956755 6.840789 2.298984 7.750849 24 C 8.862135 7.982520 7.015903 1.337236 6.839944 25 C 10.280801 9.280530 8.375347 2.432201 5.372172 26 C 11.296730 10.455776 9.466785 3.707312 4.818527 27 C 12.609017 11.668511 10.729073 4.845613 3.498969 28 C 12.992475 11.834469 11.018373 5.045460 2.586909 29 C 12.126356 10.815540 10.102167 4.204044 3.501724 30 C 10.758556 9.499752 8.753996 2.822808 4.819816 31 C 14.394059 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314733 33 H 2.145550 3.227011 2.126848 6.626832 14.082094 34 H 3.977155 4.111129 3.583501 5.762961 13.094672 35 H 6.245292 5.346588 5.871731 7.753992 14.288335 36 H 6.177095 4.664123 4.143041 2.547604 9.700063 37 H 9.221227 8.864561 7.693168 3.331043 7.686488 38 H 11.161201 10.527278 9.446364 4.062426 5.616076 39 H 13.418397 12.578629 11.588895 5.805576 3.479034 40 H 12.606884 11.148156 10.545010 4.840410 3.483190 41 H 10.143013 8.741479 8.103974 2.459256 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960935 43 H 4.001980 3.235300 2.078205 4.646491 11.916997 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068247 3.706988 3.553290 2.558529 1.394249 17 C 4.464840 4.654802 4.681795 3.822807 2.388312 18 C 4.829428 5.421918 5.065572 4.349001 2.789473 19 C 4.705824 5.310036 4.400141 3.843200 2.413313 20 C 4.257868 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522047 3.585307 2.558310 3.597331 23 C 8.810224 7.226370 5.645935 4.717364 5.816127 24 C 8.980095 7.635350 5.698166 4.777196 5.733537 25 C 10.333736 9.060108 7.016693 6.142638 7.003924 26 C 11.459228 10.042818 8.131845 7.273149 8.208391 27 C 12.714977 11.361643 9.365683 8.529208 9.400270 28 C 12.954631 11.784580 9.624467 8.810891 9.551338 29 C 11.976523 10.966121 8.708477 7.909774 8.544230 30 C 10.638511 9.595864 7.369723 6.539950 7.217708 31 C 14.323017 13.191636 10.995853 10.203600 10.903066 32 H 1.077182 3.124939 4.439164 5.192285 4.710314 33 H 3.142129 1.075976 2.843078 3.315959 3.998920 34 H 4.270102 3.491403 3.787465 2.786791 2.173575 35 H 5.594874 6.364032 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906645 2.184959 2.662871 37 H 9.652970 7.958313 6.555196 5.661019 6.775030 38 H 11.450485 9.888708 8.170373 7.317115 8.344239 39 H 13.592615 12.154194 10.243026 9.413916 10.328702 40 H 12.348778 11.493775 9.159899 8.402483 8.915602 41 H 9.914943 9.036224 6.734865 5.929262 6.484221 42 H 3.737849 3.331765 1.083346 2.174205 2.846757 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541752 4.672921 4.970163 4.255711 2.982605 22 C 4.477660 5.648436 6.065571 5.463702 4.270988 23 C 6.409070 7.601734 8.196471 7.757488 6.631768 24 C 6.519629 7.605298 7.969100 7.362840 6.276772 25 C 7.820448 8.817042 9.060657 8.394190 7.386410 26 C 8.935026 9.967885 10.305244 9.708649 8.692781 27 C 10.156714 11.126684 11.373095 10.733007 9.773911 28 C 10.394774 11.263643 11.339580 10.606150 9.728413 29 C 9.460370 10.265133 10.226470 9.421728 8.585557 30 C 8.139176 9.001237 9.030698 8.243692 7.338584 31 C 11.752283 12.573120 12.587753 11.835167 11.010181 32 H 4.711196 4.820893 5.014513 4.970341 4.786034 33 H 4.038453 5.139223 6.064688 6.009276 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262564 8.460768 9.133947 8.766016 7.656206 38 H 8.974813 10.075889 10.551272 10.042987 8.984579 39 H 11.033702 12.027649 12.334387 11.736917 10.766975 40 H 9.877111 10.584379 10.405800 9.537261 8.792071 41 H 7.477799 8.271757 8.187966 7.327396 6.460649 42 H 4.063708 5.011429 5.099783 4.184248 2.939016 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010457 4.719319 3.011774 2.500729 1.397178 27 C 7.205016 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203006 4.253064 2.785264 29 C 6.454878 5.534888 4.956617 3.746843 2.414286 30 C 5.092367 4.154119 3.784283 2.471717 1.397916 31 C 8.775005 7.728047 6.605789 5.681092 4.213312 32 H 6.493450 7.732352 9.825940 9.944630 11.274392 33 H 4.644019 5.315294 6.714486 7.299640 8.749057 34 H 3.870530 4.583444 6.219694 6.559725 7.924878 35 H 6.000108 7.053456 9.130954 8.871199 9.900870 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931295 38 H 6.191050 4.831543 2.704730 2.735678 2.158687 39 H 8.137433 6.859310 5.045370 4.639825 3.394118 40 H 6.934152 6.174696 5.898707 4.612131 3.394926 41 H 4.461771 3.764199 4.055199 2.659209 2.141463 42 H 2.690030 3.883689 6.084165 5.897227 7.090285 43 H 2.824691 3.557195 5.283770 5.475853 6.797069 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433707 13.669891 13.855808 12.831342 11.510482 33 H 9.619306 10.968797 11.509257 10.800013 9.427966 34 H 8.924535 10.201568 10.579957 9.758797 8.417815 35 H 11.140974 12.162610 12.076066 10.946871 9.806296 36 H 6.237845 7.306336 7.293499 6.203943 4.908273 37 H 2.876026 4.206238 5.250976 5.289527 4.302835 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288230 9.436561 9.547713 8.533208 7.248832 43 H 7.799597 9.052606 9.415952 8.609926 7.284281 31 32 33 34 35 31 C 0.000000 32 H 15.207853 0.000000 33 H 12.928812 4.153570 0.000000 34 H 11.964325 4.994227 3.572078 0.000000 35 H 13.280477 5.614156 7.027089 4.251232 0.000000 36 H 8.608951 6.639790 5.408614 4.507400 5.821528 37 H 6.581283 10.686170 7.341754 6.964656 10.052455 38 H 4.567735 12.459286 9.360131 8.835122 11.415560 39 H 2.664615 14.568423 11.695904 11.010597 13.124809 40 H 2.667203 13.149480 11.415266 10.275588 11.068280 41 H 4.584696 10.739302 8.978307 7.870142 8.950776 42 H 10.869886 4.577122 3.827890 4.524858 6.133985 43 H 10.791521 5.146400 2.780894 4.434263 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589912 2.204809 0.000000 39 H 8.304152 4.648185 2.447511 0.000000 40 H 6.526459 6.310843 4.945002 4.290606 0.000000 41 H 4.100058 4.783136 4.286676 4.943769 2.473746 42 H 2.673122 7.055217 8.455040 10.365366 8.872135 43 H 3.378779 6.106327 7.748874 9.869326 9.142173 41 42 43 41 H 0.000000 42 H 6.512733 0.000000 43 H 6.771166 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356219 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708432778 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356310857 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1495. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3312 2650. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 851. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1928 1813. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000527 -0.000000137 -0.000000313 2 9 -0.000001739 0.000001572 0.000000681 3 9 0.000000267 -0.000000021 0.000000089 4 8 -0.000001157 0.000000033 -0.000000425 5 1 -0.000001229 0.000000366 -0.000000158 6 7 -0.000002105 -0.000000196 -0.000001008 7 7 -0.000001086 -0.000000333 -0.000000709 8 7 -0.000001185 -0.000000417 -0.000000840 9 7 0.000000606 -0.000000170 0.000000089 10 7 0.000003292 -0.000000417 0.000000918 11 6 -0.000001677 -0.000000217 -0.000000828 12 6 -0.000001786 -0.000000339 -0.000000973 13 6 -0.000000663 -0.000000527 -0.000000702 14 6 -0.000000627 -0.000000020 -0.000000319 15 6 -0.000000656 0.000000351 0.000000116 16 6 -0.000001177 0.000000813 0.000000244 17 6 -0.000001227 0.000001197 0.000000559 18 6 -0.000000752 0.000001204 0.000000746 19 6 -0.000000255 0.000000847 0.000000578 20 6 -0.000000215 0.000000389 0.000000271 21 6 -0.000000052 -0.000000090 -0.000000107 22 6 0.000000026 -0.000000145 -0.000000076 23 6 0.000000016 -0.000000204 -0.000000188 24 6 0.000000618 -0.000000211 0.000000052 25 6 0.000001162 -0.000000255 0.000000225 26 6 0.000001186 -0.000000338 0.000000172 27 6 0.000001720 -0.000000390 0.000000350 28 6 0.000002271 -0.000000340 0.000000594 29 6 0.000002274 -0.000000254 0.000000645 30 6 0.000001719 -0.000000228 0.000000465 31 6 0.000002833 -0.000000375 0.000000790 32 1 -0.000001769 -0.000000116 -0.000000786 33 1 -0.000001960 -0.000000380 -0.000001095 34 1 -0.000001582 0.000000819 0.000000093 35 1 -0.000000770 0.000001544 0.000001037 36 1 0.000000367 -0.000000131 0.000000035 37 1 -0.000000109 -0.000000221 -0.000000248 38 1 0.000000762 -0.000000354 -0.000000008 39 1 0.000001735 -0.000000432 0.000000304 40 1 0.000002686 -0.000000237 0.000000837 41 1 0.000001709 -0.000000168 0.000000524 42 1 -0.000000239 -0.000000652 -0.000000656 43 1 -0.000000704 -0.000000818 -0.000000977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003292 RMS 0.000000947 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 0.000000010 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= -2.05D-11 DEPred=-2.22D-12 R= 9.20D+00 Trust test= 9.20D+00 RLast= 6.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-2.17780005D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001897 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91887 -0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 -0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 -0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 -0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 -0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 -0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 -0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 -0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13432 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85223 -0.00000 0.00000 -0.00000 -0.00000 -2.85223 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09301 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90183 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00000 -0.00000 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07766 -0.00000 0.00000 -0.00003 -0.00003 -3.07769 D80 0.06461 -0.00000 0.00000 -0.00003 -0.00003 0.06458 D81 0.07535 -0.00000 0.00000 -0.00003 -0.00003 0.07531 D82 -3.06557 -0.00000 0.00000 -0.00003 -0.00003 -3.06560 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00000 -0.00000 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 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=-2.291067D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233978 5.336064 7.763115 2 9 0 -0.209403 7.358271 1.454106 3 9 0 3.029549 10.099841 4.840813 4 8 0 2.783134 5.893664 5.091164 5 1 0 1.838048 5.707570 5.036013 6 7 0 4.851967 6.240115 1.504167 7 7 0 4.808762 8.241238 2.550050 8 7 0 4.710840 7.232907 3.444442 9 7 0 1.916310 7.709220 8.767770 10 7 0 -0.156716 9.187810 15.911224 11 6 0 4.895024 7.593332 1.406764 12 6 0 4.725922 6.052026 2.801494 13 6 0 4.463371 7.507983 4.834621 14 6 0 2.973945 7.286569 5.178664 15 6 0 2.074389 8.054478 4.161652 16 6 0 1.282075 7.344782 3.260264 17 6 0 0.549352 8.050803 2.323642 18 6 0 0.525397 9.443962 2.303933 19 6 0 1.347035 10.131585 3.171368 20 6 0 2.119879 9.440130 4.055791 21 6 0 2.621985 7.813804 6.505053 22 6 0 2.249858 7.098283 7.625130 23 6 0 1.780211 5.496557 9.376804 24 6 0 1.658578 6.838349 9.749277 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069390 6.441028 12.146910 27 6 0 0.701807 6.917129 13.391356 28 6 0 0.532259 8.290732 13.584710 29 6 0 0.734607 9.179572 12.524847 30 6 0 1.101631 8.693341 11.284920 31 6 0 0.152069 8.786247 14.868939 32 1 0 4.999119 8.114560 0.469851 33 1 0 4.645943 5.110882 3.316837 34 1 0 1.267083 6.266244 3.226289 35 1 0 -0.180098 9.936448 1.642544 36 1 0 2.637967 8.887359 6.627330 37 1 0 1.614065 4.623522 9.985538 38 1 0 1.201885 5.376798 12.016266 39 1 0 0.547002 6.233939 14.213251 40 1 0 0.602791 10.240439 12.678928 41 1 0 1.259898 9.370018 10.458569 42 1 0 4.745250 8.537398 5.020325 43 1 0 5.057015 6.840063 5.455605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061376 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443751 4.555198 0.964812 0.000000 6 N 6.844385 5.183652 5.417740 4.155315 4.673462 7 N 6.499661 5.211785 3.444938 4.008931 4.628675 8 N 5.327644 5.309043 3.604982 2.867283 3.621144 9 N 2.596559 7.624402 4.730261 4.191070 4.235416 10 N 9.324325 14.572517 11.555868 11.686223 11.591435 11 C 7.251181 5.110056 4.642766 4.574249 5.106138 12 C 5.598220 5.280072 4.839557 3.007006 3.667634 13 C 4.273582 5.769325 2.962028 2.344149 3.189728 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515061 3.609878 2.357350 2.456711 2.515620 16 C 5.021626 2.342412 3.625211 2.776889 2.478477 17 C 6.308379 1.345883 4.084861 4.159593 3.808994 18 C 7.042496 2.369018 3.624460 5.046845 4.811230 19 C 6.698346 3.614244 2.370423 4.869083 4.825962 20 C 5.531783 4.065520 1.370758 3.753574 3.869401 21 C 2.805791 5.808299 2.856881 2.389977 2.684933 22 C 1.767684 6.648090 4.167697 2.855954 2.967693 23 C 1.683940 8.378167 6.582271 4.419305 4.346302 24 C 2.555932 8.518776 6.050613 4.884166 4.850334 25 C 3.983919 9.739922 7.053200 6.339976 6.281831 26 C 4.668498 10.807993 8.402868 7.281489 7.189830 27 C 6.043543 11.980102 9.415935 8.618155 8.518558 28 C 6.746620 12.188975 9.271736 9.107838 9.025411 29 C 6.300378 11.259201 8.072053 8.381724 8.327966 30 C 4.995661 10.007303 6.871799 7.002018 6.964623 31 C 8.168895 13.495463 10.515167 10.530642 10.440652 32 H 8.279960 5.354384 5.189012 5.585651 6.052752 33 H 5.063365 5.665237 5.461221 2.689059 3.346024 34 H 4.731058 2.552091 4.517681 2.432074 1.978185 35 H 8.028243 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142714 7.646036 5.189883 5.071798 38 H 4.376776 10.838689 8.782632 7.122116 7.016983 39 H 6.727282 12.830903 10.437952 9.398327 9.282541 40 H 7.132944 11.617366 8.206398 9.012354 8.971450 41 H 4.948443 9.342715 5.934938 6.573760 6.569011 42 H 4.906927 6.217463 2.327462 3.293060 4.057093 43 H 3.944129 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799755 14.336607 13 C 3.584748 2.424092 1.438577 4.690168 12.118504 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621744 12.013105 16 C 4.128959 3.707501 3.435530 5.555870 12.865211 17 C 4.739476 4.269672 4.386699 6.596366 13.653341 18 C 5.442745 4.455820 4.869030 6.835580 13.626785 19 C 5.496149 3.992868 4.448829 6.124675 12.862967 20 C 4.920893 3.306764 3.458128 5.023966 12.074678 21 C 5.697209 4.539466 3.750746 2.372510 9.903793 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483335 7.956756 6.840790 2.298984 7.750850 24 C 8.862136 7.982521 7.015905 1.337236 6.839945 25 C 10.280803 9.280531 8.375348 2.432201 5.372172 26 C 11.296735 10.455782 9.466793 3.707313 4.818527 27 C 12.609022 11.668516 10.729080 4.845613 3.498969 28 C 12.992476 11.834469 11.018374 5.045460 2.586909 29 C 12.126354 10.815535 10.102162 4.204043 3.501724 30 C 10.758553 9.499746 8.753990 2.822806 4.819816 31 C 14.394060 13.180927 12.398160 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314732 33 H 2.145550 3.227011 2.126848 6.626834 14.082096 34 H 3.977157 4.111130 3.583502 5.762959 13.094668 35 H 6.245295 5.346590 5.871732 7.753987 14.288325 36 H 6.177095 4.664123 4.143041 2.547604 9.700062 37 H 9.221228 8.864562 7.693169 3.331043 7.686491 38 H 11.161211 10.527290 9.446378 4.062428 5.616076 39 H 13.418405 12.578637 11.588905 5.805577 3.479034 40 H 12.606878 11.148147 10.545001 4.840408 3.483190 41 H 10.143006 8.741468 8.103963 2.459253 5.636616 42 H 4.201460 2.488775 2.046042 4.767822 11.960936 43 H 4.001980 3.235301 2.078205 4.646494 11.916999 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706990 3.553291 2.558529 1.394249 17 C 4.464841 4.654803 4.681796 3.822807 2.388312 18 C 4.829429 5.421920 5.065573 4.349001 2.789473 19 C 4.705824 5.310037 4.400141 3.843200 2.413313 20 C 4.257867 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522048 3.585308 2.558310 3.597329 23 C 8.810225 7.226372 5.645937 4.717364 5.816125 24 C 8.980095 7.635351 5.698168 4.777196 5.733535 25 C 10.333737 9.060110 7.016695 6.142638 7.003922 26 C 11.459233 10.042825 8.131855 7.273151 8.208385 27 C 12.714982 11.361649 9.365692 8.529209 9.400264 28 C 12.954631 11.784582 9.624469 8.810891 9.551335 29 C 11.976519 10.966117 8.708471 7.909773 8.544230 30 C 10.638506 9.595861 7.369717 6.539949 7.217710 31 C 14.323017 13.191638 10.995854 10.203600 10.903063 32 H 1.077182 3.124939 4.439164 5.192284 4.710314 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270104 3.491405 3.787466 2.786791 2.173575 35 H 5.594876 6.364034 6.135845 5.428995 3.869163 36 H 5.832935 5.199586 2.906645 2.184959 2.662870 37 H 9.652970 7.958314 6.555197 5.661019 6.775028 38 H 11.450495 9.888720 8.170389 7.317118 8.344231 39 H 13.592622 12.154204 10.243039 9.413918 10.328694 40 H 12.348770 11.493768 9.159888 8.402481 8.915605 41 H 9.914935 9.036215 6.734850 5.929259 6.484227 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672920 4.970162 4.255710 2.982605 22 C 4.477658 5.648433 6.065568 5.463700 4.270987 23 C 6.409066 7.601729 8.196467 7.757485 6.631766 24 C 6.519626 7.605294 7.969095 7.362836 6.276771 25 C 7.820444 8.817036 9.060651 8.394186 7.386407 26 C 8.935014 9.967869 10.305229 9.708638 8.692775 27 C 10.156703 11.126669 11.373080 10.732996 9.773906 28 C 10.394769 11.263637 11.339573 10.606145 9.728410 29 C 9.460374 10.265137 10.226473 9.421729 8.585557 30 C 8.139181 9.001243 9.030703 8.243694 7.338585 31 C 11.752279 12.573114 12.587745 11.835161 11.010177 32 H 4.711198 4.820895 5.014514 4.970342 4.786034 33 H 4.038455 5.139225 6.064689 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893363 2.680818 37 H 7.262560 8.460764 9.133942 8.766013 7.656204 38 H 8.974795 10.075865 10.551249 10.042972 8.984572 39 H 11.033686 12.027627 12.334366 11.736903 10.766968 40 H 9.877119 10.584390 10.405810 9.537266 8.792073 41 H 7.477811 8.271774 8.187982 7.327406 6.460654 42 H 4.063709 5.011430 5.099784 4.184248 2.939017 43 H 4.395956 5.620863 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010458 4.719320 3.011774 2.500730 1.397178 27 C 7.205017 5.973160 4.392905 3.766477 2.413976 28 C 7.397023 6.315748 5.203007 4.253064 2.785264 29 C 6.454876 5.534887 4.956618 3.746843 2.414286 30 C 5.092365 4.154118 3.784285 2.471717 1.397916 31 C 8.775005 7.728047 6.605790 5.681092 4.213312 32 H 6.493450 7.732352 9.825941 9.944631 11.274392 33 H 4.644019 5.315296 6.714489 7.299642 8.749059 34 H 3.870529 4.583442 6.219691 6.559722 7.924874 35 H 6.000106 7.053453 9.130948 8.871193 9.900863 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827792 3.478534 1.077196 2.227838 2.931297 38 H 6.191054 4.831545 2.704730 2.735678 2.158688 39 H 8.137435 6.859311 5.045370 4.639825 3.394118 40 H 6.934149 6.174694 5.898709 4.612131 3.394926 41 H 4.461767 3.764197 4.055200 2.659209 2.141463 42 H 2.690030 3.883690 6.084167 5.897229 7.090287 43 H 2.824692 3.557196 5.283773 5.475856 6.797073 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433711 13.669894 13.855808 12.831338 11.510478 33 H 9.619314 10.968804 11.509260 10.800010 9.427963 34 H 8.924523 10.201557 10.579953 9.758801 8.417820 35 H 11.140955 12.162591 12.076057 10.946874 9.806301 36 H 6.237847 7.306337 7.293498 6.203940 4.908270 37 H 2.876027 4.206239 5.250979 5.289530 4.302838 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288241 9.436571 9.547714 8.533200 7.248823 43 H 7.799612 9.052620 9.415955 8.609919 7.284272 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928815 4.153570 0.000000 34 H 11.964321 4.994228 3.572080 0.000000 35 H 13.280467 5.614158 7.027091 4.251232 0.000000 36 H 8.608950 6.639789 5.408614 4.507400 5.821526 37 H 6.581285 10.686171 7.341756 6.964652 10.052450 38 H 4.567735 12.459294 9.360144 8.835103 11.415532 39 H 2.664615 14.568429 11.695914 11.010581 13.124783 40 H 2.667203 13.149472 11.415260 10.275597 11.068292 41 H 4.584696 10.739294 8.978300 7.870155 8.950794 42 H 10.869887 4.577122 3.827890 4.524859 6.133986 43 H 10.791524 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589917 2.204807 0.000000 39 H 8.304154 4.648185 2.447511 0.000000 40 H 6.526454 6.310847 4.945001 4.290606 0.000000 41 H 4.100052 4.783140 4.286676 4.943769 2.473745 42 H 2.673122 7.055218 8.455059 10.365381 8.872120 43 H 3.378780 6.106330 7.748900 9.869345 9.142159 41 42 43 41 H 0.000000 42 H 6.512713 0.000000 43 H 6.771146 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356216 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709099481 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356977568 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3194. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2676 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2683. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2963 851. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000539 -0.000000145 -0.000000348 2 9 -0.000001734 0.000001589 0.000000694 3 9 0.000000240 -0.000000025 0.000000070 4 8 -0.000001138 0.000000027 -0.000000416 5 1 -0.000001230 0.000000376 -0.000000159 6 7 -0.000002123 -0.000000215 -0.000000992 7 7 -0.000001100 -0.000000332 -0.000000717 8 7 -0.000001167 -0.000000426 -0.000000803 9 7 0.000000605 -0.000000166 0.000000097 10 7 0.000003293 -0.000000414 0.000000927 11 6 -0.000001658 -0.000000200 -0.000000828 12 6 -0.000001787 -0.000000340 -0.000001001 13 6 -0.000000652 -0.000000523 -0.000000714 14 6 -0.000000637 -0.000000077 -0.000000257 15 6 -0.000000682 0.000000465 0.000000067 16 6 -0.000001209 0.000000805 0.000000223 17 6 -0.000001231 0.000001191 0.000000546 18 6 -0.000000737 0.000001209 0.000000753 19 6 -0.000000221 0.000000752 0.000000617 20 6 -0.000000211 0.000000426 0.000000264 21 6 -0.000000035 -0.000000120 -0.000000109 22 6 0.000000064 -0.000000113 -0.000000112 23 6 0.000000009 -0.000000200 -0.000000150 24 6 0.000000577 -0.000000210 0.000000049 25 6 0.000001180 -0.000000260 0.000000242 26 6 0.000001185 -0.000000324 0.000000176 27 6 0.000001741 -0.000000360 0.000000352 28 6 0.000002273 -0.000000339 0.000000585 29 6 0.000002251 -0.000000276 0.000000654 30 6 0.000001712 -0.000000225 0.000000481 31 6 0.000002835 -0.000000386 0.000000764 32 1 -0.000001768 -0.000000115 -0.000000790 33 1 -0.000001962 -0.000000382 -0.000001090 34 1 -0.000001582 0.000000819 0.000000089 35 1 -0.000000775 0.000001547 0.000001026 36 1 0.000000375 -0.000000126 0.000000033 37 1 -0.000000110 -0.000000234 -0.000000231 38 1 0.000000780 -0.000000367 -0.000000014 39 1 0.000001742 -0.000000430 0.000000307 40 1 0.000002678 -0.000000243 0.000000836 41 1 0.000001696 -0.000000168 0.000000512 42 1 -0.000000240 -0.000000646 -0.000000651 43 1 -0.000000705 -0.000000819 -0.000000983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003293 RMS 0.000000946 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 0.000000010 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= 2.05D-11 DEPred=-2.29D-12 R=-8.93D+00 Trust test=-8.93D+00 RLast= 6.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-2.35218185D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001976 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 -0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 0.00000 0.00000 2.91887 R19 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 -0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 -0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 -0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 -0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 -0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 -0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 -0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 -0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 -0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 -0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13431 D5 -2.85223 0.00000 0.00000 -0.00000 -0.00000 -2.85223 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09301 D46 -3.03093 0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90183 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 -0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00000 0.00000 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07769 0.00000 0.00000 0.00003 0.00003 -3.07766 D80 0.06458 0.00000 0.00000 0.00003 0.00003 0.06461 D81 0.07531 0.00000 0.00000 0.00003 0.00003 0.07535 D82 -3.06560 0.00000 0.00000 0.00003 0.00003 -3.06557 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 -0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.483819D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233967 5.336064 7.763113 2 9 0 -0.209398 7.358286 1.454099 3 9 0 3.029557 10.099841 4.840815 4 8 0 2.783125 5.893664 5.091162 5 1 0 1.838037 5.707574 5.036010 6 7 0 4.851964 6.240107 1.504169 7 7 0 4.808767 8.241230 2.550052 8 7 0 4.710838 7.232900 3.444445 9 7 0 1.916308 7.709221 8.767770 10 7 0 -0.156710 9.187807 15.911227 11 6 0 4.895027 7.593324 1.406767 12 6 0 4.725916 6.052018 2.801496 13 6 0 4.463368 7.507976 4.834623 14 6 0 2.973941 7.286568 5.178664 15 6 0 2.074390 8.054482 4.161651 16 6 0 1.282075 7.344789 3.260261 17 6 0 0.549358 8.050814 2.323637 18 6 0 0.525409 9.443974 2.303929 19 6 0 1.347048 10.131593 3.171366 20 6 0 2.119887 9.440133 4.055791 21 6 0 2.621982 7.813804 6.505053 22 6 0 2.249853 7.098283 7.625130 23 6 0 1.780202 5.496557 9.376803 24 6 0 1.658574 6.838349 9.749277 25 6 0 1.271825 7.320941 11.080665 26 6 0 1.069424 6.441030 12.146919 27 6 0 0.701843 6.917131 13.391365 28 6 0 0.532261 8.290731 13.584712 29 6 0 0.734574 9.179568 12.524840 30 6 0 1.101596 8.693339 11.284912 31 6 0 0.152073 8.786245 14.868941 32 1 0 4.999126 8.114553 0.469854 33 1 0 4.645932 5.110875 3.316839 34 1 0 1.267080 6.266252 3.226285 35 1 0 -0.180082 9.936463 1.642538 36 1 0 2.637969 8.887359 6.627331 37 1 0 1.614051 4.623523 9.985536 38 1 0 1.201947 5.376803 12.016281 39 1 0 0.547066 6.233943 14.213268 40 1 0 0.602732 10.240433 12.678915 41 1 0 1.259837 9.370014 10.458555 42 1 0 4.745252 8.537390 5.020327 43 1 0 5.057009 6.840054 5.455607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061379 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780624 4.443752 4.555198 0.964812 0.000000 6 N 6.844383 5.183649 5.417741 4.155314 4.673462 7 N 6.499661 5.211783 3.444940 4.008931 4.628675 8 N 5.327643 5.309042 3.604984 2.867283 3.621144 9 N 2.596559 7.624406 4.730260 4.191070 4.235417 10 N 9.324325 14.572525 11.555870 11.686223 11.591436 11 C 7.251180 5.110053 4.642768 4.574248 5.106138 12 C 5.598218 5.280070 4.839558 3.007006 3.667634 13 C 4.273581 5.769324 2.962029 2.344149 3.189729 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515063 3.609878 2.357350 2.456711 2.515620 16 C 5.021629 2.342412 3.625211 2.776889 2.478478 17 C 6.308382 1.345883 4.084861 4.159593 3.808994 18 C 7.042499 2.369018 3.624460 5.046846 4.811231 19 C 6.698348 3.614244 2.370423 4.869083 4.825962 20 C 5.531784 4.065521 1.370758 3.753574 3.869401 21 C 2.805792 5.808300 2.856881 2.389977 2.684933 22 C 1.767684 6.648093 4.167697 2.855954 2.967694 23 C 1.683940 8.378173 6.582271 4.419305 4.346304 24 C 2.555932 8.518781 6.050613 4.884166 4.850335 25 C 3.983919 9.739928 7.053200 6.339976 6.281832 26 C 4.668497 10.808013 8.402866 7.281489 7.189837 27 C 6.043542 11.980122 9.415934 8.618155 8.518564 28 C 6.746620 12.188982 9.271737 9.107837 9.025412 29 C 6.300377 11.259195 8.072056 8.381724 8.327962 30 C 4.995661 10.007296 6.871802 7.002018 6.964619 31 C 8.168894 13.495471 10.515168 10.530642 10.440653 32 H 8.279960 5.354382 5.189014 5.585651 6.052752 33 H 5.063363 5.665235 5.461222 2.689058 3.346023 34 H 4.731060 2.552091 4.517681 2.432074 1.978186 35 H 8.028246 2.585220 4.534032 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142720 7.646036 5.189884 5.071800 38 H 4.376775 10.838720 8.782628 7.122116 7.016994 39 H 6.727282 12.830931 10.437950 9.398328 9.282550 40 H 7.132943 11.617351 8.206403 9.012353 8.971443 41 H 4.948443 9.342694 5.934943 6.573759 6.569001 42 H 4.906926 6.217462 2.327463 3.293061 4.057093 43 H 3.944127 6.634431 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799754 14.336606 13 C 3.584748 2.424092 1.438577 4.690167 12.118503 14 C 4.257224 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621745 12.013108 16 C 4.128957 3.707500 3.435529 5.555873 12.865216 17 C 4.739474 4.269671 4.386698 6.596370 13.653348 18 C 5.442744 4.455819 4.869029 6.835584 13.626793 19 C 5.496148 3.992868 4.448829 6.124678 12.862973 20 C 4.920893 3.306764 3.458129 5.023968 12.074682 21 C 5.697208 4.539466 3.750746 2.372510 9.903793 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483333 7.956755 6.840788 2.298984 7.750849 24 C 8.862135 7.982520 7.015903 1.337236 6.839944 25 C 10.280801 9.280530 8.375347 2.432201 5.372172 26 C 11.296730 10.455776 9.466785 3.707312 4.818527 27 C 12.609017 11.668510 10.729072 4.845613 3.498969 28 C 12.992475 11.834469 11.018373 5.045460 2.586909 29 C 12.126357 10.815540 10.102167 4.204044 3.501724 30 C 10.758556 9.499752 8.753996 2.822808 4.819816 31 C 14.394059 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314733 33 H 2.145550 3.227011 2.126848 6.626832 14.082094 34 H 3.977155 4.111129 3.583501 5.762961 13.094672 35 H 6.245292 5.346588 5.871731 7.753992 14.288335 36 H 6.177095 4.664123 4.143041 2.547604 9.700063 37 H 9.221227 8.864561 7.693167 3.331043 7.686488 38 H 11.161201 10.527277 9.446364 4.062426 5.616076 39 H 13.418397 12.578628 11.588894 5.805576 3.479034 40 H 12.606884 11.148157 10.545010 4.840410 3.483190 41 H 10.143013 8.741479 8.103975 2.459256 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960935 43 H 4.001980 3.235300 2.078205 4.646491 11.916996 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068247 3.706988 3.553290 2.558529 1.394249 17 C 4.464840 4.654801 4.681795 3.822807 2.388312 18 C 4.829427 5.421918 5.065572 4.349001 2.789473 19 C 4.705824 5.310036 4.400141 3.843200 2.413313 20 C 4.257868 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522046 3.585307 2.558310 3.597331 23 C 8.810224 7.226370 5.645935 4.717364 5.816127 24 C 8.980094 7.635350 5.698166 4.777196 5.733537 25 C 10.333736 9.060108 7.016693 6.142638 7.003924 26 C 11.459227 10.042818 8.131845 7.273149 8.208391 27 C 12.714977 11.361643 9.365683 8.529208 9.400270 28 C 12.954631 11.784580 9.624467 8.810891 9.551338 29 C 11.976523 10.966121 8.708477 7.909774 8.544230 30 C 10.638511 9.595864 7.369724 6.539950 7.217708 31 C 14.323017 13.191636 10.995853 10.203600 10.903066 32 H 1.077182 3.124939 4.439164 5.192285 4.710314 33 H 3.142129 1.075976 2.843078 3.315959 3.998920 34 H 4.270102 3.491403 3.787465 2.786791 2.173575 35 H 5.594874 6.364032 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906645 2.184959 2.662871 37 H 9.652970 7.958313 6.555196 5.661019 6.775030 38 H 11.450485 9.888707 8.170372 7.317115 8.344239 39 H 13.592614 12.154194 10.243026 9.413916 10.328702 40 H 12.348778 11.493775 9.159899 8.402483 8.915601 41 H 9.914944 9.036224 6.734865 5.929262 6.484221 42 H 3.737849 3.331765 1.083346 2.174205 2.846757 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541752 4.672921 4.970163 4.255711 2.982605 22 C 4.477660 5.648436 6.065571 5.463702 4.270988 23 C 6.409070 7.601734 8.196472 7.757488 6.631768 24 C 6.519629 7.605299 7.969100 7.362840 6.276773 25 C 7.820448 8.817042 9.060657 8.394191 7.386410 26 C 8.935026 9.967886 10.305245 9.708649 8.692781 27 C 10.156714 11.126685 11.373096 10.733007 9.773911 28 C 10.394774 11.263644 11.339580 10.606150 9.728413 29 C 9.460370 10.265133 10.226470 9.421728 8.585557 30 C 8.139176 9.001237 9.030698 8.243691 7.338584 31 C 11.752284 12.573121 12.587753 11.835168 11.010181 32 H 4.711196 4.820893 5.014513 4.970341 4.786034 33 H 4.038453 5.139223 6.064688 6.009276 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262564 8.460769 9.133947 8.766016 7.656206 38 H 8.974814 10.075890 10.551273 10.042987 8.984579 39 H 11.033702 12.027650 12.334388 11.736918 10.766976 40 H 9.877111 10.584379 10.405800 9.537261 8.792071 41 H 7.477798 8.271757 8.187965 7.327396 6.460649 42 H 4.063708 5.011429 5.099783 4.184248 2.939016 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010457 4.719319 3.011774 2.500729 1.397178 27 C 7.205016 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203006 4.253064 2.785264 29 C 6.454879 5.534888 4.956617 3.746843 2.414286 30 C 5.092367 4.154119 3.784283 2.471717 1.397916 31 C 8.775005 7.728047 6.605788 5.681092 4.213312 32 H 6.493450 7.732352 9.825940 9.944630 11.274392 33 H 4.644019 5.315294 6.714486 7.299639 8.749057 34 H 3.870530 4.583444 6.219694 6.559725 7.924878 35 H 6.000108 7.053457 9.130954 8.871199 9.900870 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931295 38 H 6.191050 4.831543 2.704730 2.735678 2.158687 39 H 8.137433 6.859310 5.045370 4.639825 3.394118 40 H 6.934153 6.174696 5.898707 4.612131 3.394926 41 H 4.461771 3.764199 4.055199 2.659209 2.141463 42 H 2.690030 3.883689 6.084165 5.897227 7.090285 43 H 2.824691 3.557195 5.283769 5.475853 6.797069 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433707 13.669891 13.855808 12.831343 11.510483 33 H 9.619305 10.968796 11.509257 10.800013 9.427967 34 H 8.924535 10.201569 10.579957 9.758797 8.417815 35 H 11.140975 12.162610 12.076066 10.946871 9.806295 36 H 6.237845 7.306336 7.293499 6.203943 4.908273 37 H 2.876026 4.206238 5.250976 5.289527 4.302835 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288229 9.436561 9.547713 8.533208 7.248832 43 H 7.799596 9.052606 9.415952 8.609926 7.284281 31 32 33 34 35 31 C 0.000000 32 H 15.207853 0.000000 33 H 12.928812 4.153570 0.000000 34 H 11.964325 4.994226 3.572078 0.000000 35 H 13.280477 5.614155 7.027089 4.251232 0.000000 36 H 8.608951 6.639790 5.408614 4.507400 5.821528 37 H 6.581283 10.686170 7.341754 6.964656 10.052455 38 H 4.567735 12.459286 9.360130 8.835123 11.415561 39 H 2.664615 14.568423 11.695903 11.010598 13.124810 40 H 2.667203 13.149480 11.415266 10.275588 11.068280 41 H 4.584696 10.739302 8.978308 7.870141 8.950775 42 H 10.869886 4.577122 3.827890 4.524858 6.133985 43 H 10.791521 5.146400 2.780894 4.434263 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589912 2.204809 0.000000 39 H 8.304151 4.648185 2.447511 0.000000 40 H 6.526459 6.310843 4.945002 4.290606 0.000000 41 H 4.100058 4.783136 4.286676 4.943769 2.473746 42 H 2.673122 7.055217 8.455039 10.365365 8.872136 43 H 3.378779 6.106327 7.748873 9.869325 9.142174 41 42 43 41 H 0.000000 42 H 6.512733 0.000000 43 H 6.771167 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356219 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708421642 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356299720 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2865. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2539 365. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2865. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2963 851. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 A.U. after 3 cycles NFock= 3 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 -0.000000554 -0.000000090 -0.000000206 2 9 -0.000001750 0.000001547 0.000000655 3 9 0.000000353 0.000000073 0.000000176 4 8 -0.000001205 0.000000049 -0.000000418 5 1 -0.000001194 0.000000352 -0.000000168 6 7 -0.000002102 -0.000000212 -0.000001026 7 7 -0.000001083 -0.000000371 -0.000000679 8 7 -0.000001188 -0.000000416 -0.000000851 9 7 0.000000643 -0.000000306 -0.000000033 10 7 0.000003291 -0.000000416 0.000000922 11 6 -0.000001678 -0.000000204 -0.000000835 12 6 -0.000001785 -0.000000310 -0.000000937 13 6 -0.000000662 -0.000000531 -0.000000691 14 6 -0.000000680 0.000000082 -0.000000180 15 6 -0.000000615 0.000000109 0.000000156 16 6 -0.000001128 0.000000891 0.000000273 17 6 -0.000001235 0.000001119 0.000000590 18 6 -0.000000924 0.000000853 0.000000576 19 6 -0.000000282 0.000001684 0.000000523 20 6 -0.000000134 -0.000000040 0.000000382 21 6 -0.000000106 -0.000000170 -0.000000000 22 6 0.000000047 -0.000000014 -0.000000104 23 6 0.000000049 -0.000000246 -0.000000303 24 6 0.000000643 -0.000000106 -0.000000062 25 6 0.000001157 -0.000000253 0.000000241 26 6 0.000001162 -0.000000365 0.000000238 27 6 0.000001688 -0.000000248 0.000000378 28 6 0.000002252 -0.000000326 0.000000662 29 6 0.000002264 -0.000000338 0.000000756 30 6 0.000001716 -0.000000165 0.000000489 31 6 0.000002895 -0.000000455 0.000000581 32 1 -0.000001769 -0.000000113 -0.000000798 33 1 -0.000001958 -0.000000377 -0.000001102 34 1 -0.000001585 0.000000843 0.000000091 35 1 -0.000000778 0.000001587 0.000001021 36 1 0.000000372 -0.000000225 0.000000020 37 1 -0.000000104 -0.000000196 -0.000000256 38 1 0.000000749 -0.000000354 -0.000000020 39 1 0.000001729 -0.000000424 0.000000262 40 1 0.000002708 -0.000000263 0.000000820 41 1 0.000001725 -0.000000181 0.000000528 42 1 -0.000000234 -0.000000679 -0.000000666 43 1 -0.000000712 -0.000000797 -0.000001005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003291 RMS 0.000000953 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 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= -5.91D-12 DEPred=-2.48D-12 R= 2.38D+00 Trust test= 2.38D+00 RLast= 6.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-5.19725107D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006134 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18218 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 -0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91887 0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 -0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 -0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 -0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 -0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 -0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 -0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07093 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13701 A43 2.22789 0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 -0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 -0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 -0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 -0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12147 A56 2.07982 0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 -0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 -0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08334 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00001 0.00001 3.13432 D5 -2.85223 -0.00000 0.00000 0.00000 0.00000 -2.85222 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 0.00000 0.00000 0.00000 0.00000 3.02519 D19 -0.11895 -0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00001 -0.00001 -3.08241 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09301 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03094 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00001 -0.00001 2.22212 D50 -0.90183 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08242 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 0.00000 0.00000 0.00000 0.00000 3.13529 D77 -3.12907 -0.00000 0.00000 -0.00001 -0.00001 -3.12908 D78 0.00169 -0.00000 0.00000 -0.00001 -0.00001 0.00168 D79 -3.07766 -0.00000 0.00000 -0.00010 -0.00010 -3.07776 D80 0.06461 -0.00000 0.00000 -0.00010 -0.00010 0.06452 D81 0.07535 -0.00000 0.00000 -0.00010 -0.00010 0.07525 D82 -3.06557 -0.00000 0.00000 -0.00010 -0.00010 -3.06567 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00001 -0.00001 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00253 D86 -3.13356 -0.00000 0.00000 -0.00001 -0.00001 -3.13357 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00233 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14065 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 0.00000 0.00000 0.00001 0.00001 3.13533 D94 -0.00455 0.00000 0.00000 0.00001 0.00001 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000371 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-2.598133D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233999 5.336065 7.763118 2 9 0 -0.209409 7.358238 1.454117 3 9 0 3.029528 10.099843 4.840809 4 8 0 2.783153 5.893665 5.091167 5 1 0 1.838068 5.707561 5.036016 6 7 0 4.851976 6.240129 1.504165 7 7 0 4.808752 8.241254 2.550045 8 7 0 4.710842 7.232923 3.444439 9 7 0 1.916314 7.709220 8.767770 10 7 0 -0.156723 9.187813 15.911219 11 6 0 4.895018 7.593347 1.406760 12 6 0 4.725935 6.052041 2.801493 13 6 0 4.463373 7.507999 4.834618 14 6 0 2.973950 7.286571 5.178664 15 6 0 2.074385 8.054470 4.161654 16 6 0 1.282075 7.344765 3.260270 17 6 0 0.549342 8.050778 2.323649 18 6 0 0.525373 9.443937 2.303939 19 6 0 1.347008 10.131571 3.171370 20 6 0 2.119862 9.440122 4.055790 21 6 0 2.621988 7.813806 6.505054 22 6 0 2.249868 7.098283 7.625131 23 6 0 1.780228 5.496557 9.376806 24 6 0 1.658585 6.838349 9.749278 25 6 0 1.271829 7.320941 11.080664 26 6 0 1.069319 6.441023 12.146891 27 6 0 0.701733 6.917125 13.391336 28 6 0 0.532257 8.290734 13.584708 29 6 0 0.734678 9.179579 12.524863 30 6 0 1.101703 8.693348 11.284936 31 6 0 0.152064 8.786250 14.868935 32 1 0 4.999106 8.114575 0.469846 33 1 0 4.645967 5.110898 3.316838 34 1 0 1.267093 6.266227 3.226296 35 1 0 -0.180129 9.936415 1.642552 36 1 0 2.637963 8.887361 6.627329 37 1 0 1.614092 4.623520 9.985541 38 1 0 1.201752 5.376787 12.016233 39 1 0 0.546870 6.233931 14.213216 40 1 0 0.602918 10.240451 12.678957 41 1 0 1.260027 9.370029 10.458600 42 1 0 4.745244 8.537417 5.020320 43 1 0 5.057025 6.840085 5.455601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061369 0.000000 3 F 5.645028 5.429254 0.000000 4 O 2.784207 4.932397 4.220819 0.000000 5 H 2.780622 4.443748 4.555197 0.964812 0.000000 6 N 6.844387 5.183656 5.417739 4.155316 4.673461 7 N 6.499662 5.211786 3.444937 4.008931 4.628673 8 N 5.327646 5.309045 3.604982 2.867283 3.621143 9 N 2.596558 7.624396 4.730259 4.191069 4.235416 10 N 9.324326 14.572506 11.555863 11.686223 11.591435 11 C 7.251182 5.110058 4.642765 4.574249 5.106137 12 C 5.598222 5.280075 4.839557 3.007007 3.667633 13 C 4.273584 5.769325 2.962027 2.344149 3.189728 14 C 3.321356 4.900119 2.834031 1.408634 1.950346 15 C 4.515058 3.609878 2.357350 2.456711 2.515618 16 C 5.021621 2.342412 3.625211 2.776889 2.478475 17 C 6.308373 1.345884 4.084860 4.159592 3.808992 18 C 7.042490 2.369018 3.624460 5.046845 4.811228 19 C 6.698342 3.614246 2.370423 4.869085 4.825962 20 C 5.531780 4.065520 1.370758 3.753574 3.869400 21 C 2.805791 5.808298 2.856880 2.389977 2.684934 22 C 1.767684 6.648086 4.167695 2.855954 2.967693 23 C 1.683940 8.378157 6.582269 4.419304 4.346300 24 C 2.555932 8.518767 6.050611 4.884166 4.850333 25 C 3.983919 9.739912 7.053198 6.339976 6.281830 26 C 4.668498 10.807953 8.402870 7.281488 7.189818 27 C 6.043544 11.980065 9.415935 8.618154 8.518548 28 C 6.746621 12.188965 9.271732 9.107837 9.025411 29 C 6.300379 11.259219 8.072045 8.381725 8.327977 30 C 4.995662 10.007325 6.871791 7.002019 6.964636 31 C 8.168896 13.495452 10.515162 10.530642 10.440652 32 H 8.279961 5.354387 5.189012 5.585651 6.052750 33 H 5.063368 5.665240 5.461221 2.689060 3.346024 34 H 4.731054 2.552090 4.517681 2.432074 1.978183 35 H 8.028236 2.585220 4.534033 6.084227 5.785492 36 H 3.750321 6.099826 2.194331 3.367951 3.644617 37 H 2.414781 9.142704 7.646034 5.189881 5.071795 38 H 4.376776 10.838626 8.782638 7.122115 7.016960 39 H 6.727283 12.830848 10.437954 9.398326 9.282524 40 H 7.132945 11.617404 8.206387 9.012355 8.971468 41 H 4.948445 9.342765 5.934925 6.573762 6.569034 42 H 4.906929 6.217464 2.327463 3.293060 4.057093 43 H 3.944133 6.634432 3.887767 2.489782 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970966 6.878180 6.031094 0.000000 10 N 15.535093 14.285408 13.525361 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441559 12 C 1.316937 2.205162 1.344653 6.799756 14.336608 13 C 3.584748 2.424092 1.438577 4.690169 12.118505 14 C 4.257225 3.344780 2.455037 3.765489 11.340351 15 C 4.250776 3.179456 2.853111 4.621741 12.013100 16 C 4.128961 3.707501 3.435531 5.555866 12.865204 17 C 4.739479 4.269673 4.386700 6.596360 13.653330 18 C 5.442749 4.455822 4.869032 6.835574 13.626772 19 C 5.496152 3.992871 4.448832 6.124671 12.862956 20 C 4.920893 3.306764 3.458129 5.023963 12.074671 21 C 5.697209 4.539465 3.750746 2.372509 9.903791 22 C 6.706238 5.797480 4.853113 1.337956 8.877897 23 C 8.483337 7.956757 6.840793 2.298983 7.750852 24 C 8.862138 7.982521 7.015907 1.337235 6.839945 25 C 10.280804 9.280532 8.375350 2.432201 5.372172 26 C 11.296746 10.455795 9.466808 3.707315 4.818527 27 C 12.609031 11.668526 10.729093 4.845614 3.498969 28 C 12.992477 11.834468 11.018375 5.045459 2.586909 29 C 12.126347 10.815522 10.102150 4.204041 3.501724 30 C 10.758546 9.499733 8.753977 2.822804 4.819816 31 C 14.394060 13.180926 12.398160 6.441799 1.158861 32 H 2.145929 2.092728 3.115864 8.861346 16.314730 33 H 2.145550 3.227011 2.126848 6.626835 14.082099 34 H 3.977160 4.111131 3.583503 5.762955 13.094663 35 H 6.245298 5.346592 5.871734 7.753980 14.288310 36 H 6.177095 4.664121 4.143040 2.547603 9.700059 37 H 9.221228 8.864562 7.693170 3.331043 7.686495 38 H 11.161230 10.527313 9.446407 4.062432 5.616074 39 H 13.418419 12.578655 11.588926 5.805578 3.479034 40 H 12.606865 11.148125 10.544979 4.840405 3.483190 41 H 10.142991 8.741443 8.103937 2.459248 5.636616 42 H 4.201460 2.488775 2.046042 4.767824 11.960936 43 H 4.001979 3.235301 2.078205 4.646496 11.917002 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200697 1.544597 0.000000 15 C 3.969641 3.590332 2.541413 1.559871 0.000000 16 C 4.068249 3.706991 3.553291 2.558528 1.394249 17 C 4.464844 4.654806 4.681796 3.822807 2.388312 18 C 4.829432 5.421922 5.065574 4.349000 2.789473 19 C 4.705827 5.310040 4.400143 3.843201 2.413315 20 C 4.257868 4.454658 3.135557 2.574508 1.390434 21 C 5.586400 4.609422 2.504910 1.470089 2.418535 22 C 6.775696 5.522048 3.585309 2.558310 3.597327 23 C 8.810226 7.226375 5.645940 4.717364 5.816120 24 C 8.980096 7.635354 5.698171 4.777196 5.733531 25 C 10.333737 9.060112 7.016697 6.142638 7.003917 26 C 11.459243 10.042839 8.131874 7.273153 8.208372 27 C 12.714990 11.361661 9.365708 8.529211 9.400252 28 C 12.954630 11.784583 9.624470 8.810890 9.551330 29 C 11.976509 10.966109 8.708457 7.909769 8.544234 30 C 10.638497 9.595851 7.369701 6.539945 7.217716 31 C 14.323016 13.191639 10.995855 10.203598 10.903058 32 H 1.077182 3.124939 4.439164 5.192284 4.710314 33 H 3.142129 1.075976 2.843078 3.315960 3.998921 34 H 4.270105 3.491407 3.787467 2.786792 2.173575 35 H 5.594880 6.364037 6.135846 5.428994 3.869163 36 H 5.832934 5.199586 2.906644 2.184959 2.662870 37 H 9.652970 7.958315 6.555199 5.661018 6.775023 38 H 11.450514 9.888744 8.170424 7.317124 8.344212 39 H 13.592635 12.154221 10.243064 9.413921 10.328677 40 H 12.348754 11.493753 9.159862 8.402476 8.915614 41 H 9.914917 9.036197 6.734817 5.929254 6.484242 42 H 3.737849 3.331765 1.083345 2.174205 2.846759 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427693 1.393505 0.000000 19 C 2.788980 2.384240 1.378536 0.000000 20 C 2.392752 2.719765 2.368838 1.362940 0.000000 21 C 3.541750 4.672918 4.970160 4.255709 2.982604 22 C 4.477655 5.648429 6.065564 5.463697 4.270984 23 C 6.409059 7.601720 8.196458 7.757479 6.631762 24 C 6.519620 7.605285 7.969086 7.362830 6.276766 25 C 7.820437 8.817027 9.060641 8.394179 7.386402 26 C 8.934990 9.967837 10.305197 9.708617 8.692764 27 C 10.156681 11.126638 11.373049 10.732975 9.773894 28 C 10.394763 11.263628 11.339562 10.606135 9.728404 29 C 9.460384 10.265150 10.226484 9.421734 8.585558 30 C 8.139194 9.001259 9.030717 8.243702 7.338588 31 C 11.752272 12.573104 12.587733 11.835151 11.010171 32 H 4.711199 4.820898 5.014517 4.970344 4.786034 33 H 4.038456 5.139227 6.064692 6.009280 5.066502 34 H 1.079177 2.124750 3.390978 3.866560 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370457 36 H 3.943998 4.856322 4.844018 3.893363 2.680818 37 H 7.262553 8.460755 9.133933 8.766008 7.656200 38 H 8.974757 10.075815 10.551201 10.042941 8.984556 39 H 11.033654 12.027583 12.334322 11.736873 10.766952 40 H 9.877142 10.584420 10.405838 9.537282 8.792079 41 H 7.477843 8.271815 8.188020 7.327430 6.460665 42 H 4.063710 5.011432 5.099786 4.184251 2.939018 43 H 4.395956 5.620864 6.103187 5.460386 4.164924 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784860 2.419598 0.000000 24 C 3.522024 2.220175 1.397834 0.000000 25 C 4.796046 3.598172 2.547544 1.468014 0.000000 26 C 6.010461 4.719322 3.011774 2.500730 1.397178 27 C 7.205019 5.973161 4.392905 3.766478 2.413976 28 C 7.397022 6.315748 5.203009 4.253065 2.785265 29 C 6.454872 5.534886 4.956621 3.746843 2.414286 30 C 5.092361 4.154116 3.784287 2.471717 1.397916 31 C 8.775003 7.728046 6.605791 5.681092 4.213312 32 H 6.493449 7.732352 9.825941 9.944631 11.274392 33 H 4.644020 5.315297 6.714492 7.299645 8.749063 34 H 3.870529 4.583439 6.219684 6.559716 7.924869 35 H 6.000104 7.053448 9.130938 8.871183 9.900851 36 H 1.080614 2.084953 4.448920 3.860596 4.914488 37 H 4.827791 3.478534 1.077196 2.227839 2.931299 38 H 6.191060 4.831549 2.704728 2.735680 2.158688 39 H 8.137438 6.859313 5.045370 4.639825 3.394118 40 H 6.934143 6.174692 5.898712 4.612131 3.394926 41 H 4.461759 3.764194 4.055203 2.659209 2.141463 42 H 2.690031 3.883691 6.084170 5.897232 7.090289 43 H 2.824693 3.557198 5.283778 5.475861 6.797078 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422923 1.397959 0.000000 30 C 2.411842 2.784216 2.403189 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447206 3.708839 32 H 12.433719 13.669901 13.855806 12.831329 11.510469 33 H 9.619328 10.968817 11.509262 10.800003 9.427955 34 H 8.924499 10.201536 10.579948 9.758813 8.417835 35 H 11.140917 12.162554 12.076044 10.946889 9.806319 36 H 6.237851 7.306340 7.293496 6.203933 4.908263 37 H 2.876026 4.206240 5.250983 5.289536 4.302844 38 H 1.080374 2.124516 3.376304 3.864982 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864116 40 H 3.864748 3.400256 2.150993 1.080072 2.141404 41 H 3.386114 3.863854 3.386307 2.140492 1.079720 42 H 8.288264 9.436590 9.547715 8.533181 7.248802 43 H 7.799642 9.052645 9.415959 8.609900 7.284250 31 32 33 34 35 31 C 0.000000 32 H 15.207850 0.000000 33 H 12.928817 4.153570 0.000000 34 H 11.964315 4.994229 3.572082 0.000000 35 H 13.280453 5.614161 7.027093 4.251232 0.000000 36 H 8.608948 6.639788 5.408614 4.507400 5.821525 37 H 6.581290 10.686170 7.341758 6.964646 10.052440 38 H 4.567734 12.459311 9.360170 8.835064 11.415474 39 H 2.664615 14.568440 11.695934 11.010549 13.124729 40 H 2.667203 13.149457 11.415246 10.275621 11.068327 41 H 4.584695 10.739277 8.978282 7.870188 8.950841 42 H 10.869887 4.577122 3.827890 4.524860 6.133988 43 H 10.791527 5.146400 2.780893 4.434264 7.180138 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589925 2.204800 0.000000 39 H 8.304159 4.648185 2.447510 0.000000 40 H 6.526444 6.310854 4.945001 4.290606 0.000000 41 H 4.100038 4.783146 4.286677 4.943769 2.473745 42 H 2.673121 7.055220 8.455100 10.365411 8.872087 43 H 3.378779 6.106333 7.748952 9.869385 9.142124 41 42 43 41 H 0.000000 42 H 6.512670 0.000000 43 H 6.771101 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356213 0.0584773 0.0557157 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7710985392 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7358863487 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= 0.000090 -0.000051 0.000028 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1951 718. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3312 2650. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000531 -0.000000216 -0.000000483 2 9 -0.000001718 0.000001632 0.000000729 3 9 0.000000055 -0.000000151 -0.000000095 4 8 -0.000001094 -0.000000037 -0.000000411 5 1 -0.000001258 0.000000403 -0.000000158 6 7 -0.000002144 -0.000000233 -0.000000937 7 7 -0.000001120 -0.000000298 -0.000000771 8 7 -0.000001132 -0.000000437 -0.000000725 9 7 0.000000570 -0.000000077 0.000000195 10 7 0.000003286 -0.000000400 0.000000957 11 6 -0.000001635 -0.000000174 -0.000000814 12 6 -0.000001798 -0.000000381 -0.000001100 13 6 -0.000000641 -0.000000495 -0.000000764 14 6 -0.000000586 -0.000000198 -0.000000180 15 6 -0.000000758 0.000000874 -0.000000052 16 6 -0.000001269 0.000000715 0.000000215 17 6 -0.000001283 0.000001189 0.000000448 18 6 -0.000000594 0.000001483 0.000000885 19 6 -0.000000137 0.000000073 0.000000735 20 6 -0.000000160 0.000000790 0.000000254 21 6 0.000000029 -0.000000114 -0.000000266 22 6 0.000000078 -0.000000152 -0.000000099 23 6 -0.000000017 -0.000000144 -0.000000018 24 6 0.000000515 -0.000000297 0.000000172 25 6 0.000001201 -0.000000270 0.000000227 26 6 0.000001197 -0.000000304 0.000000127 27 6 0.000001784 -0.000000438 0.000000322 28 6 0.000002271 -0.000000309 0.000000582 29 6 0.000002243 -0.000000247 0.000000574 30 6 0.000001710 -0.000000263 0.000000479 31 6 0.000002807 -0.000000364 0.000000836 32 1 -0.000001765 -0.000000121 -0.000000781 33 1 -0.000001966 -0.000000389 -0.000001076 34 1 -0.000001582 0.000000782 0.000000077 35 1 -0.000000773 0.000001533 0.000001023 36 1 0.000000386 -0.000000047 0.000000041 37 1 -0.000000122 -0.000000259 -0.000000212 38 1 0.000000807 -0.000000374 -0.000000011 39 1 0.000001753 -0.000000442 0.000000340 40 1 0.000002657 -0.000000225 0.000000841 41 1 0.000001673 -0.000000159 0.000000494 42 1 -0.000000245 -0.000000620 -0.000000637 43 1 -0.000000698 -0.000000837 -0.000000963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003286 RMS 0.000000952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000521 RMS 0.000000074 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= 7.00D-11 DEPred=-2.60D-11 R=-2.70D+00 Trust test=-2.70D+00 RLast= 2.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-7.07381687D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.41318 0.58682 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003596 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 -0.00000 0.00000 3.34044 R2 3.18218 0.00000 0.00000 -0.00000 0.00000 3.18219 R3 2.54335 -0.00000 -0.00000 0.00000 -0.00000 2.54335 R4 2.59036 -0.00000 -0.00000 0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 -0.00000 0.00000 1.82323 R6 2.66193 0.00000 -0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 -0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 -0.00000 0.00000 2.55376 R10 2.48865 -0.00000 -0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 -0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 -0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 0.00000 2.52701 R15 2.18993 0.00000 -0.00000 0.00000 0.00000 2.18993 R16 2.03558 -0.00000 -0.00000 0.00000 -0.00000 2.03558 R17 2.03330 0.00000 0.00000 -0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 0.00000 0.00000 2.91887 R19 2.04723 0.00000 0.00000 -0.00000 0.00000 2.04723 R20 2.05638 0.00000 0.00000 -0.00000 0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 0.00000 -0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 -0.00000 -0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 -0.00000 -0.00000 0.00000 -0.00000 2.63334 R28 2.60505 -0.00000 -0.00000 0.00000 -0.00000 2.60505 R29 2.05077 0.00000 -0.00000 0.00000 -0.00000 2.05077 R30 2.57558 -0.00000 -0.00000 0.00000 -0.00000 2.57558 R31 2.60825 0.00000 0.00000 -0.00000 0.00000 2.60825 R32 2.04207 0.00000 0.00000 -0.00000 0.00000 2.04207 R33 2.64152 -0.00000 -0.00000 0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 -0.00000 0.00000 2.03561 R35 2.77414 -0.00000 -0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 -0.00000 0.00000 -0.00000 2.64028 R37 2.64168 -0.00000 -0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 0.00000 0.00000 -0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 0.00000 0.00000 -0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 -0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 -0.00000 0.00000 2.64176 R43 2.69862 0.00000 0.00000 -0.00000 0.00000 2.69862 R44 2.61066 0.00000 0.00000 -0.00000 0.00000 2.61066 R45 2.04104 0.00000 0.00000 -0.00000 0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 -0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 -0.00000 0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 -0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 -0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 -0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 -0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 -0.00000 0.00000 -0.00000 1.95790 A9 2.01096 0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 -0.00000 -0.00000 0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 -0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 -0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 -0.00000 -0.00000 0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 -0.00000 0.00000 1.87820 A17 1.91798 0.00000 0.00000 -0.00000 0.00000 1.91798 A18 1.92723 0.00000 -0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 -0.00000 -0.00000 0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 -0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 -0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 -0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 -0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 -0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 -0.00000 0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00000 -0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 -0.00000 0.00000 2.07039 A31 2.13763 0.00000 -0.00000 0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 -0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 -0.00000 -0.00000 -0.00000 -0.00000 2.12830 A36 2.07093 -0.00000 -0.00000 0.00000 -0.00000 2.07093 A37 2.06405 0.00000 0.00000 -0.00000 0.00000 2.06405 A38 2.14671 0.00000 0.00000 -0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 -0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 -0.00000 0.00000 2.04624 A41 2.09875 0.00000 0.00000 -0.00000 0.00000 2.09875 A42 2.13701 -0.00000 -0.00000 0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 0.00000 2.22789 A44 2.04300 0.00000 0.00000 -0.00000 0.00000 2.04300 A45 2.01217 0.00000 -0.00000 0.00000 -0.00000 2.01217 A46 1.96742 -0.00000 0.00000 -0.00000 0.00000 1.96742 A47 2.19269 -0.00000 -0.00000 0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 -0.00000 0.00000 2.12181 A49 1.95011 -0.00000 -0.00000 0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 -0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 -0.00000 0.00000 1.99631 A53 2.09712 -0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 -0.00000 -0.00000 -0.00000 2.18971 A55 2.12147 -0.00000 -0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 -0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 0.00000 -0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 -0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 -0.00000 -0.00000 0.00000 -0.00000 2.08910 A62 2.10069 0.00000 0.00000 -0.00000 0.00000 2.10069 A63 2.09339 -0.00000 -0.00000 0.00000 -0.00000 2.09339 A64 2.09728 -0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 0.00000 -0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 -0.00000 0.00000 -0.00000 2.09406 A67 2.08878 -0.00000 -0.00000 0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 -0.00000 0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 -0.00000 0.00000 2.10152 A70 2.10484 0.00000 -0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 -0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 -0.00000 -0.00000 -0.00000 -0.00454 D2 3.08334 -0.00000 -0.00000 0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 -0.00001 0.00000 -0.00000 3.13432 D5 -2.85222 0.00000 -0.00000 0.00000 -0.00000 -2.85222 D6 -0.77522 -0.00000 -0.00000 0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 -0.00000 0.00000 -0.00000 1.29593 D8 0.00368 -0.00000 -0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 -0.00000 0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 -0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 0.00000 -0.00000 0.00000 -0.00000 -3.12719 D18 3.02519 -0.00000 -0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 -0.00000 -0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24491 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93061 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08241 0.00000 0.00000 -0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 -0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 -0.00000 0.00000 -3.13944 D30 1.21204 0.00000 -0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 -0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 -0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 -0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 -0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 -0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 -0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 -0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 -0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 -0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 0.00000 -3.11856 D41 1.95731 0.00000 -0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 0.00000 -0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 0.00000 -0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 -0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 -0.00000 0.00000 0.09301 D46 -3.03094 0.00000 0.00000 -0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 -0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 -0.00000 0.00000 -0.90183 D51 -3.08242 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 -0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 -0.00000 -0.00000 0.00000 -0.00000 3.04409 D55 0.04821 -0.00000 -0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 -0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 0.00000 -0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 -0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 0.00000 0.00000 -0.00000 0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 -0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 -0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 -0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 -0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 -0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 -0.00000 0.00000 0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 -0.00000 0.00000 -0.04870 D71 0.09218 0.00000 -0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 -0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 -0.00000 0.00000 -3.06679 D74 0.01664 0.00000 -0.00000 0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 -0.00000 0.00000 0.00453 D76 3.13529 -0.00000 -0.00000 0.00000 -0.00000 3.13528 D77 -3.12908 -0.00000 0.00001 -0.00000 0.00001 -3.12907 D78 0.00168 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07776 0.00000 0.00006 0.00000 0.00006 -3.07770 D80 0.06452 0.00000 0.00006 0.00000 0.00006 0.06457 D81 0.07525 0.00000 0.00006 -0.00000 0.00006 0.07531 D82 -3.06567 0.00000 0.00006 -0.00000 0.00006 -3.06561 D83 -3.13838 -0.00000 -0.00000 0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00253 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13357 0.00000 0.00001 0.00000 0.00001 -3.13356 D87 3.13859 -0.00000 -0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 -0.00000 0.00000 -0.00161 D89 -0.00233 -0.00000 -0.00000 -0.00000 -0.00000 -0.00234 D90 3.14065 0.00000 -0.00000 0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 -0.00000 0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 -0.00000 0.00000 -3.14076 D93 3.13533 -0.00000 -0.00000 0.00000 -0.00000 3.13533 D94 -0.00455 -0.00000 -0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 -0.00000 0.00000 3.14121 D97 3.13888 -0.00000 -0.00000 0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 -0.00000 0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 -0.00000 0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 -0.00000 0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 -0.00000 0.00000 3.14067 D105 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 -0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.281459D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233979 5.336064 7.763115 2 9 0 -0.209402 7.358266 1.454105 3 9 0 3.029544 10.099842 4.840813 4 8 0 2.783136 5.893665 5.091165 5 1 0 1.838050 5.707569 5.036012 6 7 0 4.851969 6.240116 1.504168 7 7 0 4.808761 8.241240 2.550050 8 7 0 4.710840 7.232910 3.444443 9 7 0 1.916310 7.709221 8.767770 10 7 0 -0.156715 9.187809 15.911224 11 6 0 4.895024 7.593333 1.406764 12 6 0 4.725924 6.052028 2.801495 13 6 0 4.463370 7.507986 4.834621 14 6 0 2.973945 7.286570 5.178664 15 6 0 2.074388 8.054477 4.161652 16 6 0 1.282075 7.344779 3.260264 17 6 0 0.549351 8.050799 2.323641 18 6 0 0.525394 9.443958 2.303932 19 6 0 1.347031 10.131584 3.171367 20 6 0 2.119876 9.440128 4.055790 21 6 0 2.621984 7.813805 6.505054 22 6 0 2.249859 7.098283 7.625130 23 6 0 1.780213 5.496557 9.376804 24 6 0 1.658578 6.838349 9.749277 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069381 6.441027 12.146907 27 6 0 0.701798 6.917129 13.391353 28 6 0 0.532259 8.290732 13.584710 29 6 0 0.734618 9.179573 12.524850 30 6 0 1.101641 8.693342 11.284922 31 6 0 0.152070 8.786247 14.868939 32 1 0 4.999118 8.114562 0.469851 33 1 0 4.645946 5.110885 3.316839 34 1 0 1.267085 6.266241 3.226289 35 1 0 -0.180101 9.936442 1.642543 36 1 0 2.637966 8.887360 6.627330 37 1 0 1.614067 4.623522 9.985538 38 1 0 1.201867 5.376796 12.016261 39 1 0 0.546985 6.233938 14.213247 40 1 0 0.602810 10.240440 12.678933 41 1 0 1.259916 9.370020 10.458574 42 1 0 4.745248 8.537402 5.020324 43 1 0 5.057015 6.840067 5.455605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061375 0.000000 3 F 5.645029 5.429254 0.000000 4 O 2.784207 4.932397 4.220820 0.000000 5 H 2.780624 4.443750 4.555197 0.964812 0.000000 6 N 6.844384 5.183651 5.417741 4.155315 4.673461 7 N 6.499661 5.211784 3.444939 4.008931 4.628674 8 N 5.327644 5.309043 3.604983 2.867283 3.621143 9 N 2.596559 7.624403 4.730259 4.191069 4.235417 10 N 9.324325 14.572518 11.555867 11.686223 11.591436 11 C 7.251181 5.110055 4.642767 4.574248 5.106137 12 C 5.598220 5.280072 4.839558 3.007006 3.667633 13 C 4.273582 5.769324 2.962028 2.344149 3.189728 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515061 3.609878 2.357350 2.456711 2.515619 16 C 5.021626 2.342412 3.625211 2.776889 2.478476 17 C 6.308378 1.345883 4.084860 4.159593 3.808993 18 C 7.042495 2.369018 3.624460 5.046845 4.811230 19 C 6.698346 3.614245 2.370423 4.869084 4.825962 20 C 5.531783 4.065520 1.370758 3.753574 3.869401 21 C 2.805791 5.808300 2.856881 2.389977 2.684933 22 C 1.767684 6.648090 4.167696 2.855954 2.967694 23 C 1.683940 8.378167 6.582270 4.419305 4.346302 24 C 2.555932 8.518776 6.050612 4.884166 4.850335 25 C 3.983919 9.739922 7.053199 6.339976 6.281832 26 C 4.668497 10.807989 8.402867 7.281488 7.189829 27 C 6.043543 11.980099 9.415934 8.618154 8.518558 28 C 6.746620 12.188976 9.271734 9.107837 9.025412 29 C 6.300378 11.259206 8.072051 8.381724 8.327969 30 C 4.995661 10.007309 6.871797 7.002018 6.964627 31 C 8.168894 13.495464 10.515165 10.530642 10.440653 32 H 8.279960 5.354383 5.189014 5.585651 6.052751 33 H 5.063365 5.665237 5.461222 2.689059 3.346023 34 H 4.731058 2.552091 4.517681 2.432074 1.978184 35 H 8.028242 2.585220 4.534033 6.084227 5.785494 36 H 3.750322 6.099827 2.194331 3.367951 3.644617 37 H 2.414782 9.142714 7.646035 5.189882 5.071798 38 H 4.376775 10.838682 8.782631 7.122115 7.016980 39 H 6.727282 12.830897 10.437951 9.398326 9.282540 40 H 7.132944 11.617374 8.206396 9.012354 8.971454 41 H 4.948444 9.342725 5.934936 6.573761 6.569016 42 H 4.906927 6.217462 2.327463 3.293060 4.057093 43 H 3.944130 6.634431 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878180 6.031093 0.000000 10 N 15.535092 14.285409 13.525360 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799754 14.336606 13 C 3.584748 2.424092 1.438577 4.690168 12.118504 14 C 4.257225 3.344781 2.455037 3.765489 11.340352 15 C 4.250775 3.179456 2.853111 4.621744 12.013105 16 C 4.128958 3.707500 3.435529 5.555870 12.865211 17 C 4.739475 4.269672 4.386699 6.596367 13.653341 18 C 5.442745 4.455820 4.869030 6.835581 13.626785 19 C 5.496150 3.992869 4.448830 6.124675 12.862967 20 C 4.920893 3.306764 3.458129 5.023966 12.074678 21 C 5.697208 4.539466 3.750746 2.372509 9.903792 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483334 7.956756 6.840790 2.298984 7.750850 24 C 8.862136 7.982520 7.015905 1.337235 6.839944 25 C 10.280802 9.280531 8.375348 2.432201 5.372172 26 C 11.296736 10.455783 9.466794 3.707313 4.818527 27 C 12.609022 11.668517 10.729080 4.845613 3.498969 28 C 12.992476 11.834469 11.018373 5.045460 2.586909 29 C 12.126352 10.815533 10.102160 4.204043 3.501724 30 C 10.758552 9.499744 8.753988 2.822806 4.819816 31 C 14.394059 13.180927 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314732 33 H 2.145550 3.227011 2.126848 6.626833 14.082095 34 H 3.977156 4.111129 3.583502 5.762959 13.094669 35 H 6.245294 5.346589 5.871732 7.753988 14.288326 36 H 6.177095 4.664122 4.143040 2.547603 9.700062 37 H 9.221227 8.864561 7.693168 3.331043 7.686491 38 H 11.161212 10.527292 9.446381 4.062428 5.616075 39 H 13.418405 12.578639 11.588907 5.805577 3.479034 40 H 12.606876 11.148144 10.544997 4.840408 3.483190 41 H 10.143004 8.741464 8.103959 2.459253 5.636616 42 H 4.201460 2.488775 2.046042 4.767822 11.960935 43 H 4.001979 3.235300 2.078205 4.646493 11.916998 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706989 3.553291 2.558529 1.394249 17 C 4.464841 4.654803 4.681796 3.822807 2.388312 18 C 4.829429 5.421920 5.065573 4.349001 2.789473 19 C 4.705825 5.310038 4.400142 3.843201 2.413314 20 C 4.257868 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522047 3.585308 2.558310 3.597329 23 C 8.810224 7.226371 5.645937 4.717364 5.816124 24 C 8.980095 7.635351 5.698168 4.777195 5.733534 25 C 10.333737 9.060109 7.016694 6.142638 7.003921 26 C 11.459233 10.042826 8.131857 7.273151 8.208383 27 C 12.714982 11.361650 9.365693 8.529209 9.400263 28 C 12.954631 11.784581 9.624468 8.810890 9.551335 29 C 11.976517 10.966116 8.708468 7.909772 8.544232 30 C 10.638505 9.595859 7.369714 6.539948 7.217712 31 C 14.323016 13.191637 10.995853 10.203599 10.903063 32 H 1.077182 3.124939 4.439164 5.192284 4.710314 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270103 3.491404 3.787466 2.786791 2.173575 35 H 5.594876 6.364034 6.135844 5.428995 3.869163 36 H 5.832934 5.199585 2.906644 2.184959 2.662871 37 H 9.652970 7.958313 6.555197 5.661018 6.775027 38 H 11.450496 9.888722 8.170393 7.317118 8.344228 39 H 13.592623 12.154205 10.243041 9.413918 10.328692 40 H 12.348768 11.493766 9.159884 8.402480 8.915607 41 H 9.914932 9.036213 6.734845 5.929259 6.484230 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788979 2.384240 1.378535 0.000000 20 C 2.392752 2.719765 2.368838 1.362939 0.000000 21 C 3.541751 4.672920 4.970162 4.255710 2.982605 22 C 4.477658 5.648433 6.065568 5.463700 4.270986 23 C 6.409066 7.601728 8.196466 7.757484 6.631765 24 C 6.519626 7.605294 7.969094 7.362836 6.276770 25 C 7.820444 8.817036 9.060651 8.394186 7.386407 26 C 8.935012 9.967866 10.305226 9.708636 8.692774 27 C 10.156701 11.126666 11.373077 10.732994 9.773904 28 C 10.394770 11.263638 11.339574 10.606145 9.728410 29 C 9.460377 10.265141 10.226477 9.421731 8.585558 30 C 8.139184 9.001247 9.030707 8.243696 7.338586 31 C 11.752279 12.573115 12.587746 11.835161 11.010177 32 H 4.711197 4.820895 5.014514 4.970343 4.786034 33 H 4.038454 5.139225 6.064689 6.009278 5.066501 34 H 1.079177 2.124750 3.390978 3.866560 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262560 8.460763 9.133941 8.766013 7.656203 38 H 8.974790 10.075859 10.551244 10.042969 8.984570 39 H 11.033683 12.027623 12.334361 11.736900 10.766966 40 H 9.877124 10.584397 10.405817 9.537270 8.792075 41 H 7.477817 8.271782 8.187989 7.327411 6.460656 42 H 4.063709 5.011430 5.099784 4.184249 2.939017 43 H 4.395956 5.620863 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784860 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796046 3.598172 2.547543 1.468014 0.000000 26 C 6.010458 4.719320 3.011773 2.500730 1.397178 27 C 7.205017 5.973160 4.392904 3.766477 2.413976 28 C 7.397023 6.315748 5.203007 4.253064 2.785264 29 C 6.454876 5.534887 4.956619 3.746843 2.414286 30 C 5.092365 4.154118 3.784285 2.471717 1.397916 31 C 8.775004 7.728046 6.605789 5.681092 4.213312 32 H 6.493450 7.732352 9.825940 9.944630 11.274391 33 H 4.644019 5.315295 6.714488 7.299641 8.749059 34 H 3.870530 4.583442 6.219690 6.559722 7.924875 35 H 6.000107 7.053454 9.130948 8.871193 9.900863 36 H 1.080614 2.084953 4.448920 3.860596 4.914488 37 H 4.827792 3.478534 1.077196 2.227838 2.931297 38 H 6.191054 4.831545 2.704729 2.735678 2.158688 39 H 8.137435 6.859311 5.045370 4.639825 3.394118 40 H 6.934149 6.174694 5.898709 4.612131 3.394926 41 H 4.461766 3.764197 4.055201 2.659209 2.141463 42 H 2.690030 3.883690 6.084167 5.897229 7.090286 43 H 2.824692 3.557196 5.283773 5.475856 6.797072 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422923 1.397959 0.000000 30 C 2.411842 2.784216 2.403189 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447206 3.708839 32 H 12.433712 13.669895 13.855807 12.831337 11.510477 33 H 9.619314 10.968804 11.509259 10.800008 9.427962 34 H 8.924521 10.201556 10.579954 9.758804 8.417824 35 H 11.140952 12.162588 12.076059 10.946880 9.806306 36 H 6.237847 7.306338 7.293498 6.203939 4.908269 37 H 2.876026 4.206239 5.250979 5.289531 4.302839 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150993 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288243 9.436573 9.547713 8.533197 7.248819 43 H 7.799615 9.052622 9.415954 8.609915 7.284268 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928814 4.153570 0.000000 34 H 11.964321 4.994227 3.572079 0.000000 35 H 13.280468 5.614157 7.027091 4.251232 0.000000 36 H 8.608950 6.639789 5.408614 4.507400 5.821527 37 H 6.581285 10.686170 7.341755 6.964652 10.052449 38 H 4.567734 12.459296 9.360146 8.835099 11.415526 39 H 2.664615 14.568430 11.695915 11.010578 13.124778 40 H 2.667203 13.149470 11.415258 10.275603 11.068301 41 H 4.584696 10.739292 8.978297 7.870161 8.950804 42 H 10.869886 4.577122 3.827890 4.524859 6.133986 43 H 10.791522 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589917 2.204805 0.000000 39 H 8.304154 4.648185 2.447511 0.000000 40 H 6.526453 6.310847 4.945001 4.290606 0.000000 41 H 4.100050 4.783140 4.286676 4.943769 2.473745 42 H 2.673121 7.055218 8.455064 10.365384 8.872115 43 H 3.378779 6.106329 7.748905 9.869349 9.142153 41 42 43 41 H 0.000000 42 H 6.512707 0.000000 43 H 6.771139 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356217 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709616564 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357494645 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= -0.000053 0.000030 -0.000016 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2340 1484. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1779. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3435 1155. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000511 -0.000000187 -0.000000409 2 9 -0.000001705 0.000001622 0.000000735 3 9 0.000000265 -0.000000025 0.000000073 4 8 -0.000001109 0.000000030 -0.000000415 5 1 -0.000001272 0.000000365 -0.000000157 6 7 -0.000002116 -0.000000195 -0.000000985 7 7 -0.000001098 -0.000000333 -0.000000736 8 7 -0.000001172 -0.000000412 -0.000000802 9 7 0.000000595 -0.000000040 0.000000103 10 7 0.000003293 -0.000000415 0.000000920 11 6 -0.000001664 -0.000000208 -0.000000818 12 6 -0.000001784 -0.000000352 -0.000001025 13 6 -0.000000684 -0.000000527 -0.000000735 14 6 -0.000000569 -0.000000043 -0.000000388 15 6 -0.000000744 0.000000476 0.000000022 16 6 -0.000001204 0.000000810 0.000000238 17 6 -0.000001197 0.000001298 0.000000544 18 6 -0.000000613 0.000001421 0.000000895 19 6 -0.000000311 0.000000217 0.000000526 20 6 -0.000000316 0.000000613 0.000000181 21 6 0.000000006 -0.000000087 -0.000000242 22 6 0.000000008 -0.000000195 -0.000000012 23 6 -0.000000004 -0.000000218 -0.000000095 24 6 0.000000581 -0.000000305 0.000000133 25 6 0.000001166 -0.000000246 0.000000235 26 6 0.000001179 -0.000000345 0.000000177 27 6 0.000001728 -0.000000405 0.000000343 28 6 0.000002269 -0.000000335 0.000000599 29 6 0.000002272 -0.000000244 0.000000632 30 6 0.000001725 -0.000000220 0.000000459 31 6 0.000002820 -0.000000362 0.000000825 32 1 -0.000001768 -0.000000122 -0.000000779 33 1 -0.000001962 -0.000000388 -0.000001085 34 1 -0.000001580 0.000000819 0.000000091 35 1 -0.000000738 0.000001505 0.000001072 36 1 0.000000369 -0.000000049 0.000000051 37 1 -0.000000119 -0.000000253 -0.000000223 38 1 0.000000771 -0.000000370 -0.000000013 39 1 0.000001734 -0.000000438 0.000000315 40 1 0.000002682 -0.000000224 0.000000840 41 1 0.000001707 -0.000000159 0.000000507 42 1 -0.000000238 -0.000000635 -0.000000643 43 1 -0.000000689 -0.000000837 -0.000000955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003293 RMS 0.000000949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000393 RMS 0.000000047 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= -7.37D-11 DEPred=-3.28D-11 R= 2.25D+00 Trust test= 2.25D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-1.45076279D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.89480 0.10520 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000442 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 -0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 -0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 -0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 -0.00000 0.00000 0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 -0.00000 -0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 -0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 -0.00000 0.00000 0.00000 2.54103 R12 2.71852 0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 -0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 0.00000 -0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 -0.00000 0.00000 0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 0.00000 -0.00000 0.00000 0.00000 2.03330 R18 2.91887 -0.00000 -0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 0.00000 -0.00000 0.00000 0.00000 2.04723 R20 2.05638 0.00000 -0.00000 0.00000 0.00000 2.05638 R21 2.94773 0.00000 -0.00000 0.00000 0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 -0.00000 0.00000 -0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 -0.00000 -0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 0.00000 -0.00000 0.00000 0.00000 2.03935 R27 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 0.00000 -0.00000 0.00000 0.00000 2.60825 R32 2.04207 0.00000 -0.00000 0.00000 0.00000 2.04207 R33 2.64152 0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 -0.00000 0.00000 0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 0.00000 -0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R40 2.64083 0.00000 -0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 -0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 -0.00000 0.00000 0.00000 2.64176 R43 2.69862 0.00000 -0.00000 0.00000 0.00000 2.69862 R44 2.61066 0.00000 -0.00000 0.00000 0.00000 2.61066 R45 2.04104 0.00000 -0.00000 0.00000 0.00000 2.04104 R46 2.04038 0.00000 -0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 -0.00000 0.00000 0.00000 1.78862 A4 1.78464 -0.00000 -0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 0.00000 -0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 -0.00000 0.00000 0.00000 2.12159 A12 1.92482 -0.00000 -0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 0.00000 -0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 -0.00000 0.00000 0.00000 1.87820 A17 1.91798 0.00000 -0.00000 0.00000 0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 -0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 -0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 0.00000 -0.00000 0.00000 0.00000 1.83230 A22 1.94784 -0.00000 -0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 -0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 -0.00000 -0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 -0.00000 -0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 -0.00000 0.00000 0.00000 2.07039 A31 2.13763 0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 -0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 0.00000 -0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 -0.00000 0.00000 0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 0.00000 -0.00000 0.00000 0.00000 2.06405 A38 2.14671 0.00000 -0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 -0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 -0.00000 0.00000 0.00000 2.04624 A41 2.09875 0.00000 -0.00000 0.00000 0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 0.00000 -0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 -0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 -0.00000 -0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 -0.00000 0.00000 0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 -0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 0.00000 -0.00000 0.00000 0.00000 1.99631 A53 2.09712 -0.00000 -0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 -0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 0.00000 -0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 -0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 0.00000 2.10635 A60 2.07236 0.00000 -0.00000 0.00000 -0.00000 2.07236 A61 2.08910 0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 -0.00000 -0.00000 0.00000 -0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 -0.00000 -0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 -0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 -0.00000 0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 -0.00000 -0.00000 0.00000 -0.00000 2.10049 A73 3.14111 0.00000 -0.00000 0.00000 0.00000 3.14111 A74 3.14131 -0.00000 -0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D4 3.13432 -0.00000 0.00000 -0.00000 0.00000 3.13432 D5 -2.85222 -0.00000 0.00000 -0.00000 -0.00000 -2.85222 D6 -0.77522 0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 0.00000 -0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 -0.00000 0.00000 0.00000 -3.03496 D14 0.00601 0.00000 -0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 -0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 -0.00000 0.00000 0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 -0.00000 -0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 -0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 -0.00000 -0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24491 -0.00000 -0.00000 0.00000 -0.00000 -1.24491 D24 2.93061 0.00000 -0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 -0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 -0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 -0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 -0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 -0.00000 0.00000 -0.00000 -3.13944 D30 1.21204 0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 -0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09301 -0.00000 -0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 -0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 -0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 -0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 -0.00000 -0.00000 -0.00000 2.22212 D50 -0.90183 -0.00000 -0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 -0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 -0.00000 -0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 0.00000 -0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 0.00000 3.13728 D57 -3.00363 0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 -0.00000 0.00000 0.00000 3.13766 D60 -0.06181 -0.00000 -0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 0.00000 -0.00000 0.00000 0.00000 0.06184 D62 -3.13763 -0.00000 -0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 -0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 -0.00000 -0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 -0.00000 -0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 0.00000 -0.00000 0.00000 0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 -0.00000 0.00000 0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 -0.00000 0.00000 -0.00000 0.00453 D76 3.13528 -0.00000 0.00000 0.00000 0.00000 3.13529 D77 -3.12907 0.00000 -0.00000 0.00000 -0.00000 -3.12907 D78 0.00169 -0.00000 -0.00000 0.00000 -0.00000 0.00169 D79 -3.07770 -0.00000 -0.00001 0.00000 -0.00001 -3.07771 D80 0.06457 -0.00000 -0.00001 0.00000 -0.00001 0.06457 D81 0.07531 -0.00000 -0.00001 0.00000 -0.00001 0.07530 D82 -3.06561 -0.00000 -0.00001 0.00000 -0.00001 -3.06561 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 -0.00000 0.00000 -0.00000 0.00871 D85 0.00254 0.00000 -0.00000 0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 -0.00000 0.00000 -0.00000 -3.13356 D87 3.13859 0.00000 0.00000 -0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 -0.00000 0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 -0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14076 -0.00000 -0.00000 0.00000 -0.00000 -3.14076 D93 3.13533 -0.00000 0.00000 -0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 -0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 -0.00000 0.00000 -0.00101 D96 3.14121 0.00000 -0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 -0.00000 0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 0.00000 -0.00209 D99 0.00120 0.00000 -0.00000 0.00000 0.00000 0.00120 D100 -3.14120 0.00000 0.00000 -0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 -0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 -0.00000 0.00000 -0.00000 0.00048 D104 3.14067 -0.00000 -0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 -0.00000 0.00000 -0.00000 -3.14030 D106 -0.00011 0.00000 -0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.358884D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233982 5.336064 7.763116 2 9 0 -0.209405 7.358263 1.454109 3 9 0 3.029545 10.099842 4.840811 4 8 0 2.783140 5.893664 5.091164 5 1 0 1.838053 5.707568 5.036014 6 7 0 4.851969 6.240118 1.504166 7 7 0 4.808759 8.241242 2.550048 8 7 0 4.710841 7.232911 3.444441 9 7 0 1.916311 7.709220 8.767770 10 7 0 -0.156718 9.187811 15.911222 11 6 0 4.895022 7.593336 1.406762 12 6 0 4.725925 6.052029 2.801493 13 6 0 4.463372 7.507987 4.834620 14 6 0 2.973947 7.286569 5.178664 15 6 0 2.074388 8.054476 4.161653 16 6 0 1.282075 7.344778 3.260266 17 6 0 0.549349 8.050797 2.323644 18 6 0 0.525391 9.443956 2.303935 19 6 0 1.347029 10.131581 3.171369 20 6 0 2.119876 9.440128 4.055791 21 6 0 2.621987 7.813804 6.505054 22 6 0 2.249861 7.098282 7.625131 23 6 0 1.780214 5.496556 9.376804 24 6 0 1.658579 6.838349 9.749277 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069373 6.441027 12.146906 27 6 0 0.701789 6.917129 13.391351 28 6 0 0.532258 8.290733 13.584710 29 6 0 0.734624 9.179574 12.524851 30 6 0 1.101647 8.693343 11.284923 31 6 0 0.152068 8.786248 14.868938 32 1 0 4.999115 8.114565 0.469850 33 1 0 4.645949 5.110886 3.316837 34 1 0 1.267086 6.266240 3.226291 35 1 0 -0.180105 9.936440 1.642547 36 1 0 2.637968 8.887360 6.627330 37 1 0 1.614069 4.623521 9.985539 38 1 0 1.201853 5.376795 12.016258 39 1 0 0.546971 6.233938 14.213243 40 1 0 0.602821 10.240442 12.678935 41 1 0 1.259928 9.370021 10.458576 42 1 0 4.745249 8.537403 5.020323 43 1 0 5.057018 6.840068 5.455603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061373 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780622 4.443751 4.555198 0.964812 0.000000 6 N 6.844386 5.183653 5.417739 4.155315 4.673462 7 N 6.499662 5.211785 3.444937 4.008931 4.628674 8 N 5.327646 5.309044 3.604982 2.867283 3.621144 9 N 2.596559 7.624400 4.730261 4.191070 4.235416 10 N 9.324326 14.572513 11.555867 11.686224 11.591435 11 C 7.251182 5.110056 4.642765 4.574249 5.106138 12 C 5.598221 5.280073 4.839557 3.007007 3.667634 13 C 4.273584 5.769325 2.962028 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408634 1.950346 15 C 4.515060 3.609878 2.357350 2.456711 2.515620 16 C 5.021625 2.342412 3.625211 2.776889 2.478477 17 C 6.308377 1.345883 4.084860 4.159593 3.808994 18 C 7.042494 2.369018 3.624460 5.046845 4.811230 19 C 6.698344 3.614244 2.370423 4.869083 4.825961 20 C 5.531783 4.065520 1.370758 3.753574 3.869401 21 C 2.805792 5.808299 2.856882 2.389977 2.684933 22 C 1.767684 6.648089 4.167697 2.855955 2.967693 23 C 1.683940 8.378164 6.582272 4.419306 4.346301 24 C 2.555932 8.518773 6.050614 4.884166 4.850333 25 C 3.983919 9.739919 7.053200 6.339976 6.281830 26 C 4.668498 10.807983 8.402869 7.281489 7.189827 27 C 6.043543 11.980093 9.415935 8.618155 8.518556 28 C 6.746621 12.188972 9.271735 9.107838 9.025411 29 C 6.300378 11.259204 8.072052 8.381725 8.327969 30 C 4.995661 10.007307 6.871798 7.002019 6.964626 31 C 8.168895 13.495459 10.515166 10.530642 10.440652 32 H 8.279961 5.354385 5.189011 5.585651 6.052751 33 H 5.063367 5.665238 5.461221 2.689059 3.346024 34 H 4.731056 2.552091 4.517681 2.432074 1.978185 35 H 8.028240 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194333 3.367951 3.644616 37 H 2.414782 9.142711 7.646037 5.189883 5.071797 38 H 4.376776 10.838674 8.782634 7.122116 7.016978 39 H 6.727283 12.830889 10.437953 9.398328 9.282538 40 H 7.132944 11.617374 8.206396 9.012354 8.971454 41 H 4.948444 9.342726 5.934936 6.573761 6.569016 42 H 4.906928 6.217463 2.327463 3.293060 4.057093 43 H 3.944132 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970966 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799755 14.336608 13 C 3.584748 2.424092 1.438577 4.690169 12.118505 14 C 4.257225 3.344781 2.455037 3.765490 11.340352 15 C 4.250775 3.179456 2.853111 4.621743 12.013104 16 C 4.128959 3.707501 3.435530 5.555869 12.865209 17 C 4.739476 4.269672 4.386700 6.596365 13.653337 18 C 5.442746 4.455820 4.869031 6.835579 13.626781 19 C 5.496149 3.992868 4.448830 6.124674 12.862964 20 C 4.920892 3.306763 3.458128 5.023966 12.074676 21 C 5.697209 4.539465 3.750746 2.372510 9.903792 22 C 6.706237 5.797480 4.853114 1.337956 8.877898 23 C 8.483336 7.956757 6.840792 2.298984 7.750851 24 C 8.862137 7.982521 7.015906 1.337236 6.839945 25 C 10.280804 9.280532 8.375349 2.432201 5.372172 26 C 11.296739 10.455786 9.466797 3.707313 4.818527 27 C 12.609025 11.668519 10.729083 4.845614 3.498969 28 C 12.992477 11.834469 11.018375 5.045460 2.586909 29 C 12.126352 10.815532 10.102160 4.204043 3.501724 30 C 10.758552 9.499743 8.753987 2.822806 4.819816 31 C 14.394060 13.180927 12.398160 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314731 33 H 2.145550 3.227011 2.126848 6.626835 14.082098 34 H 3.977158 4.111130 3.583503 5.762957 13.094666 35 H 6.245295 5.346590 5.871732 7.753985 14.288320 36 H 6.177095 4.664122 4.143040 2.547604 9.700062 37 H 9.221229 8.864563 7.693170 3.331043 7.686492 38 H 11.161216 10.527296 9.446386 4.062429 5.616075 39 H 13.418409 12.578642 11.588911 5.805577 3.479034 40 H 12.606875 11.148141 10.544996 4.840408 3.483190 41 H 10.143002 8.741462 8.103957 2.459252 5.636616 42 H 4.201460 2.488775 2.046042 4.767823 11.960936 43 H 4.001980 3.235301 2.078205 4.646495 11.917001 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706990 3.553291 2.558529 1.394249 17 C 4.464842 4.654804 4.681796 3.822807 2.388312 18 C 4.829429 5.421920 5.065573 4.349001 2.789473 19 C 4.705824 5.310037 4.400141 3.843200 2.413313 20 C 4.257867 4.454657 3.135557 2.574509 1.390433 21 C 5.586400 4.609422 2.504910 1.470089 2.418535 22 C 6.775696 5.522048 3.585309 2.558310 3.597329 23 C 8.810226 7.226374 5.645939 4.717365 5.816124 24 C 8.980096 7.635353 5.698170 4.777196 5.733534 25 C 10.333737 9.060111 7.016696 6.142639 7.003921 26 C 11.459236 10.042829 8.131860 7.273152 8.208382 27 C 12.714984 11.361653 9.365696 8.529210 9.400261 28 C 12.954631 11.784583 9.624470 8.810891 9.551334 29 C 11.976517 10.966116 8.708468 7.909772 8.544231 30 C 10.638504 9.595859 7.369713 6.539948 7.217711 31 C 14.323017 13.191639 10.995855 10.203599 10.903061 32 H 1.077182 3.124939 4.439164 5.192284 4.710313 33 H 3.142129 1.075976 2.843078 3.315960 3.998921 34 H 4.270104 3.491406 3.787467 2.786792 2.173575 35 H 5.594877 6.364035 6.135845 5.428995 3.869163 36 H 5.832934 5.199586 2.906644 2.184959 2.662871 37 H 9.652971 7.958316 6.555199 5.661019 6.775027 38 H 11.450500 9.888727 8.170398 7.317120 8.344226 39 H 13.592625 12.154209 10.243045 9.413919 10.328690 40 H 12.348766 11.493765 9.159882 8.402480 8.915607 41 H 9.914930 9.036211 6.734842 5.929258 6.484230 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541750 4.672920 4.970161 4.255709 2.982605 22 C 4.477657 5.648432 6.065567 5.463699 4.270986 23 C 6.409064 7.601726 8.196464 7.757483 6.631765 24 C 6.519624 7.605291 7.969092 7.362834 6.276770 25 C 7.820442 8.817034 9.060648 8.394184 7.386406 26 C 8.935008 9.967861 10.305221 9.708633 8.692773 27 C 10.156697 11.126661 11.373072 10.732990 9.773903 28 C 10.394767 11.263634 11.339570 10.606142 9.728408 29 C 9.460375 10.265139 10.226475 9.421729 8.585557 30 C 8.139183 9.001246 9.030706 8.243695 7.338585 31 C 11.752277 12.573111 12.587742 11.835158 11.010176 32 H 4.711198 4.820895 5.014515 4.970341 4.786033 33 H 4.038456 5.139225 6.064690 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262558 8.460761 9.133939 8.766011 7.656203 38 H 8.974786 10.075853 10.551238 10.042965 8.984569 39 H 11.033678 12.027616 12.334355 11.736896 10.766964 40 H 9.877124 10.584397 10.405816 9.537269 8.792074 41 H 7.477818 8.271783 8.187990 7.327411 6.460656 42 H 4.063709 5.011431 5.099785 4.184249 2.939017 43 H 4.395956 5.620864 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719320 3.011774 2.500730 1.397178 27 C 7.205018 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253065 2.785265 29 C 6.454876 5.534887 4.956619 3.746843 2.414286 30 C 5.092364 4.154118 3.784285 2.471717 1.397916 31 C 8.775004 7.728046 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825942 9.944631 11.274392 33 H 4.644020 5.315297 6.714491 7.299644 8.749061 34 H 3.870529 4.583441 6.219689 6.559720 7.924872 35 H 6.000106 7.053452 9.130945 8.871190 9.900859 36 H 1.080615 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478534 1.077196 2.227838 2.931297 38 H 6.191055 4.831546 2.704729 2.735679 2.158688 39 H 8.137436 6.859312 5.045370 4.639825 3.394118 40 H 6.934148 6.174694 5.898709 4.612131 3.394926 41 H 4.461765 3.764196 4.055201 2.659209 2.141463 42 H 2.690030 3.883691 6.084169 5.897230 7.090288 43 H 2.824692 3.557198 5.283776 5.475859 6.797075 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422923 1.397959 0.000000 30 C 2.411842 2.784216 2.403189 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447206 3.708840 32 H 12.433714 13.669896 13.855807 12.831336 11.510476 33 H 9.619318 10.968808 11.509261 10.800009 9.427962 34 H 8.924517 10.201552 10.579952 9.758803 8.417823 35 H 11.140945 12.162581 12.076053 10.946877 9.806304 36 H 6.237848 7.306338 7.293497 6.203939 4.908268 37 H 2.876027 4.206239 5.250980 5.289532 4.302839 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288247 9.436576 9.547715 8.533196 7.248818 43 H 7.799620 9.052627 9.415957 8.609915 7.284268 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928816 4.153570 0.000000 34 H 11.964319 4.994228 3.572081 0.000000 35 H 13.280463 5.614158 7.027092 4.251232 0.000000 36 H 8.608950 6.639789 5.408614 4.507400 5.821526 37 H 6.581287 10.686171 7.341758 6.964650 10.052446 38 H 4.567735 12.459299 9.360151 8.835094 11.415518 39 H 2.664615 14.568432 11.695920 11.010573 13.124769 40 H 2.667203 13.149468 11.415257 10.275602 11.068299 41 H 4.584696 10.739290 8.978296 7.870162 8.950804 42 H 10.869887 4.577122 3.827890 4.524860 6.133987 43 H 10.791525 5.146400 2.780894 4.434264 7.180138 36 37 38 39 40 36 H 0.000000 37 H 5.523247 0.000000 38 H 6.589919 2.204805 0.000000 39 H 8.304155 4.648185 2.447511 0.000000 40 H 6.526452 6.310848 4.945001 4.290606 0.000000 41 H 4.100049 4.783141 4.286676 4.943769 2.473745 42 H 2.673121 7.055220 8.455069 10.365388 8.872113 43 H 3.378779 6.106332 7.748913 9.869356 9.142151 41 42 43 41 H 0.000000 42 H 6.512704 0.000000 43 H 6.771136 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356215 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709122522 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357000618 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= 0.000006 -0.000004 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1082. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1218 919. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 1928 1813. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 A.U. after 4 cycles NFock= 4 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 -0.000000536 -0.000000132 -0.000000333 2 9 -0.000001748 0.000001567 0.000000675 3 9 0.000000283 -0.000000018 0.000000111 4 8 -0.000001144 0.000000047 -0.000000425 5 1 -0.000001228 0.000000378 -0.000000162 6 7 -0.000002111 -0.000000208 -0.000001003 7 7 -0.000001089 -0.000000323 -0.000000709 8 7 -0.000001189 -0.000000420 -0.000000836 9 7 0.000000597 -0.000000164 0.000000139 10 7 0.000003298 -0.000000423 0.000000908 11 6 -0.000001668 -0.000000215 -0.000000818 12 6 -0.000001787 -0.000000342 -0.000000986 13 6 -0.000000659 -0.000000527 -0.000000697 14 6 -0.000000639 -0.000000105 -0.000000320 15 6 -0.000000639 0.000000458 0.000000117 16 6 -0.000001199 0.000000763 0.000000220 17 6 -0.000001230 0.000001223 0.000000553 18 6 -0.000000712 0.000001279 0.000000775 19 6 -0.000000212 0.000000667 0.000000627 20 6 -0.000000281 0.000000465 0.000000196 21 6 -0.000000040 -0.000000094 -0.000000072 22 6 0.000000052 -0.000000151 -0.000000117 23 6 0.000000011 -0.000000188 -0.000000171 24 6 0.000000595 -0.000000203 0.000000042 25 6 0.000001172 -0.000000259 0.000000234 26 6 0.000001200 -0.000000318 0.000000138 27 6 0.000001747 -0.000000432 0.000000343 28 6 0.000002287 -0.000000366 0.000000540 29 6 0.000002264 -0.000000225 0.000000594 30 6 0.000001713 -0.000000256 0.000000457 31 6 0.000002799 -0.000000332 0.000000893 32 1 -0.000001767 -0.000000117 -0.000000787 33 1 -0.000001966 -0.000000382 -0.000001090 34 1 -0.000001583 0.000000814 0.000000097 35 1 -0.000000782 0.000001537 0.000001018 36 1 0.000000370 -0.000000122 0.000000035 37 1 -0.000000110 -0.000000225 -0.000000241 38 1 0.000000778 -0.000000355 -0.000000005 39 1 0.000001744 -0.000000430 0.000000323 40 1 0.000002669 -0.000000232 0.000000845 41 1 0.000001690 -0.000000169 0.000000524 42 1 -0.000000243 -0.000000647 -0.000000654 43 1 -0.000000708 -0.000000819 -0.000000979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003298 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000020 Search for a local minimum. Step number 212 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 212 DE= 1.18D-11 DEPred=-1.36D-12 R=-8.70D+00 Trust test=-8.70D+00 RLast= 1.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-7.09304033D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003245 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 -0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 -0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91886 -0.00000 0.00000 0.00000 0.00000 2.91887 R19 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 -0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 -0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 -0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 -0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 -0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 -0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 -0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 -0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 -0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 -0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 -0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 -0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 -0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 -0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 -0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 -0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 -0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 -0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 -0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 -0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13431 D5 -2.85222 0.00000 0.00000 -0.00000 -0.00000 -2.85223 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 -0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09302 D46 -3.03093 0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90182 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08543 D59 3.13766 -0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13529 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00001 0.00001 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07771 0.00000 0.00000 0.00005 0.00005 -3.07766 D80 0.06457 0.00000 0.00000 0.00005 0.00005 0.06462 D81 0.07530 0.00000 0.00000 0.00005 0.00005 0.07535 D82 -3.06561 0.00000 0.00000 0.00005 0.00005 -3.06556 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00001 0.00001 -3.13356 D87 3.13859 -0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 -0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-6.631388D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233964 5.336064 7.763113 2 9 0 -0.209395 7.358288 1.454095 3 9 0 3.029556 10.099841 4.840816 4 8 0 2.783123 5.893665 5.091162 5 1 0 1.838035 5.707575 5.036009 6 7 0 4.851964 6.240106 1.504170 7 7 0 4.808767 8.241229 2.550054 8 7 0 4.710838 7.232899 3.444446 9 7 0 1.916306 7.709221 8.767771 10 7 0 -0.156707 9.187806 15.911229 11 6 0 4.895029 7.593323 1.406768 12 6 0 4.725915 6.052017 2.801497 13 6 0 4.463367 7.507976 4.834624 14 6 0 2.973939 7.286568 5.178664 15 6 0 2.074389 8.054483 4.161650 16 6 0 1.282076 7.344790 3.260259 17 6 0 0.549360 8.050816 2.323634 18 6 0 0.525411 9.443975 2.303926 19 6 0 1.347049 10.131593 3.171365 20 6 0 2.119887 9.440134 4.055790 21 6 0 2.621980 7.813804 6.505053 22 6 0 2.249851 7.098283 7.625130 23 6 0 1.780201 5.496557 9.376802 24 6 0 1.658573 6.838349 9.749277 25 6 0 1.271825 7.320941 11.080666 26 6 0 1.069429 6.441031 12.146920 27 6 0 0.701848 6.917131 13.391367 28 6 0 0.532262 8.290730 13.584713 29 6 0 0.734570 9.179567 12.524840 30 6 0 1.101592 8.693338 11.284912 31 6 0 0.152076 8.786245 14.868943 32 1 0 4.999129 8.114551 0.469856 33 1 0 4.645930 5.110874 3.316840 34 1 0 1.267080 6.266253 3.226283 35 1 0 -0.180078 9.936464 1.642534 36 1 0 2.637967 8.887359 6.627331 37 1 0 1.614049 4.623523 9.985536 38 1 0 1.201956 5.376803 12.016283 39 1 0 0.547076 6.233943 14.213271 40 1 0 0.602725 10.240432 12.678914 41 1 0 1.259829 9.370013 10.458553 42 1 0 4.745251 8.537390 5.020328 43 1 0 5.057007 6.840053 5.455609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061381 0.000000 3 F 5.645029 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780625 4.443752 4.555198 0.964812 0.000000 6 N 6.844383 5.183647 5.417742 4.155314 4.673461 7 N 6.499660 5.211782 3.444942 4.008931 4.628675 8 N 5.327642 5.309041 3.604985 2.867283 3.621144 9 N 2.596559 7.624409 4.730260 4.191070 4.235417 10 N 9.324325 14.572530 11.555870 11.686223 11.591437 11 C 7.251179 5.110051 4.642769 4.574248 5.106138 12 C 5.598217 5.280069 4.839559 3.007006 3.667633 13 C 4.273580 5.769323 2.962029 2.344149 3.189729 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515063 3.609878 2.357350 2.456711 2.515620 16 C 5.021630 2.342412 3.625211 2.776889 2.478478 17 C 6.308383 1.345883 4.084861 4.159593 3.808995 18 C 7.042500 2.369018 3.624460 5.046846 4.811231 19 C 6.698348 3.614244 2.370423 4.869083 4.825962 20 C 5.531785 4.065521 1.370758 3.753574 3.869401 21 C 2.805792 5.808301 2.856881 2.389977 2.684933 22 C 1.767684 6.648095 4.167696 2.855954 2.967694 23 C 1.683940 8.378176 6.582271 4.419305 4.346305 24 C 2.555932 8.518785 6.050613 4.884166 4.850336 25 C 3.983919 9.739932 7.053200 6.339976 6.281833 26 C 4.668497 10.808019 8.402866 7.281489 7.189838 27 C 6.043542 11.980128 9.415933 8.618155 8.518566 28 C 6.746620 12.188987 9.271736 9.107838 9.025413 29 C 6.300377 11.259198 8.072056 8.381724 8.327963 30 C 4.995661 10.007298 6.871802 7.002018 6.964619 31 C 8.168894 13.495476 10.515168 10.530642 10.440654 32 H 8.279959 5.354380 5.189016 5.585651 6.052752 33 H 5.063362 5.665233 5.461223 2.689058 3.346023 34 H 4.731062 2.552091 4.517681 2.432074 1.978186 35 H 8.028248 2.585220 4.534032 6.084227 5.785495 36 H 3.750322 6.099828 2.194331 3.367951 3.644616 37 H 2.414783 9.142723 7.646036 5.189884 5.071801 38 H 4.376775 10.838727 8.782627 7.122116 7.016996 39 H 6.727282 12.830938 10.437949 9.398328 9.282552 40 H 7.132943 11.617352 8.206404 9.012353 8.971443 41 H 4.948443 9.342694 5.934944 6.573759 6.569000 42 H 4.906925 6.217461 2.327463 3.293061 4.057093 43 H 3.944126 6.634431 3.887768 2.489784 3.438074 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970964 6.878181 6.031093 0.000000 10 N 15.535091 14.285411 13.525359 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799753 14.336605 13 C 3.584748 2.424092 1.438577 4.690167 12.118502 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621746 12.013110 16 C 4.128956 3.707499 3.435528 5.555875 12.865219 17 C 4.739472 4.269670 4.386697 6.596372 13.653352 18 C 5.442743 4.455818 4.869028 6.835587 13.626797 19 C 5.496148 3.992868 4.448829 6.124680 12.862976 20 C 4.920893 3.306765 3.458129 5.023969 12.074683 21 C 5.697208 4.539466 3.750746 2.372510 9.903794 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483333 7.956755 6.840788 2.298984 7.750849 24 C 8.862134 7.982519 7.015903 1.337236 6.839944 25 C 10.280801 9.280530 8.375346 2.432201 5.372172 26 C 11.296728 10.455775 9.466783 3.707312 4.818527 27 C 12.609016 11.668509 10.729071 4.845613 3.498969 28 C 12.992475 11.834469 11.018372 5.045460 2.586909 29 C 12.126357 10.815541 10.102167 4.204044 3.501724 30 C 10.758557 9.499753 8.753996 2.822808 4.819816 31 C 14.394058 13.180928 12.398158 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861348 16.314734 33 H 2.145550 3.227011 2.126848 6.626831 14.082093 34 H 3.977153 4.111127 3.583500 5.762963 13.094675 35 H 6.245291 5.346587 5.871730 7.753995 14.288341 36 H 6.177095 4.664124 4.143041 2.547604 9.700064 37 H 9.221226 8.864561 7.693167 3.331043 7.686488 38 H 11.161199 10.527275 9.446361 4.062426 5.616076 39 H 13.418395 12.578627 11.588892 5.805576 3.479034 40 H 12.606885 11.148158 10.545011 4.840410 3.483190 41 H 10.143014 8.741481 8.103976 2.459256 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960934 43 H 4.001980 3.235300 2.078205 4.646490 11.916994 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244041 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541412 1.559871 0.000000 16 C 4.068246 3.706987 3.553290 2.558529 1.394249 17 C 4.464838 4.654800 4.681794 3.822807 2.388312 18 C 4.829426 5.421917 5.065572 4.349001 2.789473 19 C 4.705823 5.310036 4.400140 3.843200 2.413313 20 C 4.257868 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504909 1.470089 2.418537 22 C 6.775696 5.522046 3.585307 2.558310 3.597332 23 C 8.810223 7.226369 5.645934 4.717364 5.816128 24 C 8.980094 7.635349 5.698165 4.777196 5.733538 25 C 10.333736 9.060107 7.016692 6.142638 7.003925 26 C 11.459226 10.042816 8.131843 7.273149 8.208393 27 C 12.714976 11.361641 9.365681 8.529208 9.400272 28 C 12.954631 11.784579 9.624466 8.810891 9.551339 29 C 11.976524 10.966120 8.708477 7.909774 8.544230 30 C 10.638511 9.595864 7.369724 6.539950 7.217709 31 C 14.323017 13.191635 10.995852 10.203600 10.903067 32 H 1.077182 3.124939 4.439164 5.192285 4.710314 33 H 3.142129 1.075976 2.843078 3.315959 3.998919 34 H 4.270101 3.491401 3.787465 2.786791 2.173575 35 H 5.594873 6.364031 6.135843 5.428995 3.869163 36 H 5.832935 5.199586 2.906645 2.184959 2.662871 37 H 9.652969 7.958312 6.555195 5.661019 6.775031 38 H 11.450483 9.888705 8.170369 7.317115 8.344241 39 H 13.592613 12.154191 10.243023 9.413916 10.328704 40 H 12.348779 11.493776 9.159900 8.402484 8.915602 41 H 9.914945 9.036225 6.734866 5.929262 6.484221 42 H 3.737849 3.331765 1.083346 2.174205 2.846757 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788977 2.384238 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541752 4.672922 4.970164 4.255711 2.982606 22 C 4.477661 5.648438 6.065573 5.463703 4.270988 23 C 6.409072 7.601736 8.196474 7.757490 6.631769 24 C 6.519631 7.605301 7.969103 7.362842 6.276774 25 C 7.820450 8.817045 9.060661 8.394193 7.386411 26 C 8.935030 9.967891 10.305250 9.708652 8.692783 27 C 10.156718 11.126690 11.373101 10.733010 9.773913 28 C 10.394777 11.263648 11.339585 10.606153 9.728415 29 C 9.460372 10.265135 10.226473 9.421730 8.585558 30 C 8.139177 9.001239 9.030700 8.243693 7.338585 31 C 11.752286 12.573125 12.587757 11.835171 11.010183 32 H 4.711195 4.820892 5.014512 4.970341 4.786035 33 H 4.038452 5.139222 6.064687 6.009276 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.944000 4.856325 4.844021 3.893365 2.680819 37 H 7.262566 8.460771 9.133949 8.766018 7.656207 38 H 8.974818 10.075896 10.551279 10.042991 8.984581 39 H 11.033707 12.027656 12.334394 11.736922 10.766978 40 H 9.877112 10.584380 10.405802 9.537262 8.792072 41 H 7.477798 8.271757 8.187966 7.327396 6.460650 42 H 4.063707 5.011429 5.099782 4.184247 2.939016 43 H 4.395955 5.620862 6.103185 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547542 1.468014 0.000000 26 C 6.010457 4.719319 3.011774 2.500729 1.397178 27 C 7.205016 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203006 4.253064 2.785264 29 C 6.454879 5.534888 4.956617 3.746843 2.414286 30 C 5.092368 4.154119 3.784283 2.471717 1.397916 31 C 8.775005 7.728047 6.605788 5.681092 4.213312 32 H 6.493450 7.732352 9.825940 9.944630 11.274392 33 H 4.644018 5.315294 6.714484 7.299638 8.749055 34 H 3.870531 4.583445 6.219696 6.559727 7.924880 35 H 6.000109 7.053458 9.130957 8.871203 9.900874 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931295 38 H 6.191050 4.831543 2.704730 2.735678 2.158687 39 H 8.137433 6.859310 5.045370 4.639825 3.394118 40 H 6.934153 6.174696 5.898707 4.612131 3.394926 41 H 4.461772 3.764199 4.055198 2.659209 2.141463 42 H 2.690030 3.883689 6.084164 5.897226 7.090284 43 H 2.824691 3.557194 5.283768 5.475851 6.797067 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433706 13.669890 13.855808 12.831343 11.510483 33 H 9.619303 10.968794 11.509256 10.800012 9.427966 34 H 8.924539 10.201572 10.579960 9.758798 8.417816 35 H 11.140981 12.162617 12.076072 10.946874 9.806298 36 H 6.237844 7.306336 7.293499 6.203944 4.908274 37 H 2.876026 4.206238 5.250976 5.289527 4.302835 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400257 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386308 2.140492 1.079720 42 H 8.288227 9.436559 9.547712 8.533209 7.248833 43 H 7.799593 9.052603 9.415950 8.609925 7.284281 31 32 33 34 35 31 C 0.000000 32 H 15.207854 0.000000 33 H 12.928811 4.153570 0.000000 34 H 11.964327 4.994225 3.572076 0.000000 35 H 13.280482 5.614154 7.027088 4.251233 0.000000 36 H 8.608951 6.639791 5.408614 4.507401 5.821529 37 H 6.581283 10.686170 7.341752 6.964658 10.052458 38 H 4.567735 12.459285 9.360127 8.835127 11.415568 39 H 2.664615 14.568422 11.695901 11.010602 13.124817 40 H 2.667203 13.149481 11.415266 10.275589 11.068282 41 H 4.584696 10.739303 8.978308 7.870141 8.950776 42 H 10.869885 4.577122 3.827890 4.524857 6.133984 43 H 10.791518 5.146400 2.780895 4.434263 7.180136 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589911 2.204810 0.000000 39 H 8.304151 4.648185 2.447511 0.000000 40 H 6.526460 6.310843 4.945002 4.290606 0.000000 41 H 4.100059 4.783136 4.286676 4.943769 2.473746 42 H 2.673122 7.055216 8.455036 10.365362 8.872137 43 H 3.378779 6.106326 7.748869 9.869321 9.142174 41 42 43 41 H 0.000000 42 H 6.512735 0.000000 43 H 6.771168 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356220 0.0584773 0.0557155 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708019354 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7355897426 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= -0.000047 0.000027 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3190. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2051 648. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3190. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1722 545. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000522 -0.000000121 -0.000000302 2 9 -0.000001744 0.000001562 0.000000669 3 9 0.000000252 -0.000000041 0.000000072 4 8 -0.000001167 0.000000040 -0.000000424 5 1 -0.000001218 0.000000367 -0.000000151 6 7 -0.000002105 -0.000000186 -0.000001025 7 7 -0.000001076 -0.000000335 -0.000000692 8 7 -0.000001200 -0.000000422 -0.000000865 9 7 0.000000606 -0.000000176 0.000000092 10 7 0.000003292 -0.000000418 0.000000916 11 6 -0.000001683 -0.000000226 -0.000000845 12 6 -0.000001775 -0.000000334 -0.000000933 13 6 -0.000000647 -0.000000532 -0.000000687 14 6 -0.000000637 -0.000000036 -0.000000350 15 6 -0.000000644 0.000000334 0.000000140 16 6 -0.000001187 0.000000818 0.000000224 17 6 -0.000001214 0.000001168 0.000000584 18 6 -0.000000777 0.000001196 0.000000722 19 6 -0.000000229 0.000000891 0.000000608 20 6 -0.000000193 0.000000413 0.000000279 21 6 -0.000000062 -0.000000054 -0.000000074 22 6 0.000000023 -0.000000168 -0.000000092 23 6 0.000000008 -0.000000197 -0.000000189 24 6 0.000000626 -0.000000211 0.000000054 25 6 0.000001161 -0.000000254 0.000000221 26 6 0.000001187 -0.000000326 0.000000174 27 6 0.000001715 -0.000000390 0.000000352 28 6 0.000002278 -0.000000347 0.000000567 29 6 0.000002275 -0.000000254 0.000000655 30 6 0.000001716 -0.000000237 0.000000476 31 6 0.000002836 -0.000000375 0.000000788 32 1 -0.000001770 -0.000000114 -0.000000789 33 1 -0.000001959 -0.000000376 -0.000001100 34 1 -0.000001583 0.000000822 0.000000091 35 1 -0.000000779 0.000001548 0.000001033 36 1 0.000000363 -0.000000146 0.000000030 37 1 -0.000000108 -0.000000221 -0.000000251 38 1 0.000000754 -0.000000353 -0.000000006 39 1 0.000001733 -0.000000427 0.000000300 40 1 0.000002688 -0.000000244 0.000000839 41 1 0.000001712 -0.000000165 0.000000528 42 1 -0.000000239 -0.000000654 -0.000000658 43 1 -0.000000706 -0.000000816 -0.000000981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003292 RMS 0.000000947 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 0.000000016 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= -1.23D-11 DEPred=-6.63D-12 R= 1.85D+00 Trust test= 1.85D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-5.56277186D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002942 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 -0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91887 0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 -0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 -0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 -0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 -0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 -0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 -0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 -0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 -0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 -0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 -0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 -0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 -0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 -0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 -0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 -0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85223 -0.00000 0.00000 -0.00000 -0.00000 -2.85223 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09302 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90182 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08543 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 -0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00000 -0.00000 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07766 -0.00000 0.00000 -0.00005 -0.00005 -3.07770 D80 0.06462 -0.00000 0.00000 -0.00005 -0.00005 0.06457 D81 0.07535 -0.00000 0.00000 -0.00005 -0.00005 0.07530 D82 -3.06556 -0.00000 0.00000 -0.00005 -0.00005 -3.06561 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00000 -0.00000 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 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=-5.463619D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233982 5.336064 7.763116 2 9 0 -0.209405 7.358266 1.454109 3 9 0 3.029547 10.099841 4.840812 4 8 0 2.783138 5.893664 5.091164 5 1 0 1.838052 5.707568 5.036014 6 7 0 4.851968 6.240117 1.504166 7 7 0 4.808760 8.241241 2.550048 8 7 0 4.710840 7.232910 3.444441 9 7 0 1.916311 7.709220 8.767770 10 7 0 -0.156718 9.187811 15.911223 11 6 0 4.895022 7.593335 1.406763 12 6 0 4.725924 6.052028 2.801493 13 6 0 4.463372 7.507986 4.834620 14 6 0 2.973946 7.286569 5.178664 15 6 0 2.074388 8.054477 4.161653 16 6 0 1.282075 7.344779 3.260266 17 6 0 0.549350 8.050799 2.323644 18 6 0 0.525393 9.443958 2.303935 19 6 0 1.347031 10.131583 3.171369 20 6 0 2.119877 9.440128 4.055791 21 6 0 2.621986 7.813804 6.505054 22 6 0 2.249861 7.098283 7.625131 23 6 0 1.780214 5.496556 9.376804 24 6 0 1.658579 6.838349 9.749278 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069379 6.441027 12.146907 27 6 0 0.701794 6.917129 13.391352 28 6 0 0.532258 8.290733 13.584710 29 6 0 0.734618 9.179573 12.524849 30 6 0 1.101642 8.693342 11.284922 31 6 0 0.152068 8.786248 14.868938 32 1 0 4.999116 8.114563 0.469850 33 1 0 4.645947 5.110885 3.316837 34 1 0 1.267084 6.266241 3.226291 35 1 0 -0.180103 9.936443 1.642547 36 1 0 2.637968 8.887360 6.627330 37 1 0 1.614069 4.623521 9.985539 38 1 0 1.201863 5.376796 12.016260 39 1 0 0.546980 6.233938 14.213246 40 1 0 0.602811 10.240441 12.678932 41 1 0 1.259918 9.370020 10.458573 42 1 0 4.745250 8.537401 5.020323 43 1 0 5.057017 6.840066 5.455603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061374 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443751 4.555198 0.964812 0.000000 6 N 6.844386 5.183653 5.417739 4.155315 4.673462 7 N 6.499662 5.211786 3.444937 4.008931 4.628675 8 N 5.327645 5.309044 3.604982 2.867283 3.621144 9 N 2.596559 7.624400 4.730261 4.191070 4.235415 10 N 9.324326 14.572513 11.555868 11.686223 11.591435 11 C 7.251181 5.110057 4.642765 4.574249 5.106138 12 C 5.598221 5.280073 4.839556 3.007007 3.667634 13 C 4.273583 5.769325 2.962028 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408634 1.950346 15 C 4.515061 3.609878 2.357350 2.456711 2.515620 16 C 5.021625 2.342412 3.625211 2.776889 2.478477 17 C 6.308377 1.345883 4.084861 4.159593 3.808994 18 C 7.042494 2.369018 3.624460 5.046845 4.811230 19 C 6.698345 3.614244 2.370423 4.869083 4.825962 20 C 5.531783 4.065520 1.370758 3.753574 3.869401 21 C 2.805791 5.808299 2.856882 2.389977 2.684933 22 C 1.767684 6.648089 4.167697 2.855955 2.967693 23 C 1.683940 8.378165 6.582271 4.419306 4.346301 24 C 2.555932 8.518773 6.050614 4.884166 4.850333 25 C 3.983919 9.739919 7.053200 6.339976 6.281830 26 C 4.668498 10.807985 8.402869 7.281489 7.189828 27 C 6.043543 11.980095 9.415935 8.618155 8.518556 28 C 6.746620 12.188971 9.271735 9.107838 9.025411 29 C 6.300378 11.259202 8.072052 8.381724 8.327967 30 C 4.995661 10.007305 6.871799 7.002018 6.964625 31 C 8.168895 13.495459 10.515167 10.530642 10.440652 32 H 8.279961 5.354385 5.189011 5.585651 6.052752 33 H 5.063366 5.665238 5.461221 2.689059 3.346024 34 H 4.731057 2.552091 4.517681 2.432074 1.978185 35 H 8.028241 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142711 7.646037 5.189883 5.071797 38 H 4.376776 10.838678 8.782633 7.122116 7.016979 39 H 6.727283 12.830892 10.437953 9.398327 9.282538 40 H 7.132944 11.617370 8.206397 9.012354 8.971453 41 H 4.948444 9.342722 5.934937 6.573761 6.569014 42 H 4.906927 6.217463 2.327462 3.293060 4.057093 43 H 3.944130 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970966 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799755 14.336608 13 C 3.584748 2.424092 1.438577 4.690169 12.118505 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621743 12.013104 16 C 4.128959 3.707501 3.435530 5.555869 12.865209 17 C 4.739476 4.269672 4.386699 6.596365 13.653337 18 C 5.442746 4.455820 4.869030 6.835579 13.626781 19 C 5.496149 3.992868 4.448829 6.124674 12.862964 20 C 4.920892 3.306763 3.458128 5.023966 12.074676 21 C 5.697209 4.539466 3.750746 2.372510 9.903793 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483336 7.956757 6.840791 2.298984 7.750851 24 C 8.862137 7.982521 7.015906 1.337236 6.839945 25 C 10.280803 9.280531 8.375349 2.432201 5.372172 26 C 11.296738 10.455785 9.466796 3.707313 4.818527 27 C 12.609024 11.668518 10.729082 4.845613 3.498969 28 C 12.992477 11.834469 11.018375 5.045460 2.586909 29 C 12.126353 10.815533 10.102161 4.204043 3.501724 30 C 10.758552 9.499744 8.753988 2.822806 4.819816 31 C 14.394060 13.180928 12.398161 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314732 33 H 2.145550 3.227011 2.126848 6.626835 14.082098 34 H 3.977158 4.111131 3.583503 5.762957 13.094666 35 H 6.245295 5.346590 5.871732 7.753985 14.288320 36 H 6.177095 4.664122 4.143041 2.547604 9.700062 37 H 9.221228 8.864562 7.693170 3.331043 7.686492 38 H 11.161215 10.527294 9.446384 4.062429 5.616076 39 H 13.418408 12.578641 11.588910 5.805577 3.479034 40 H 12.606876 11.148143 10.544997 4.840408 3.483191 41 H 10.143004 8.741464 8.103959 2.459252 5.636616 42 H 4.201460 2.488775 2.046042 4.767823 11.960937 43 H 4.001980 3.235301 2.078205 4.646495 11.917001 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068249 3.706990 3.553291 2.558529 1.394249 17 C 4.464842 4.654804 4.681796 3.822807 2.388312 18 C 4.829430 5.421920 5.065573 4.349001 2.789473 19 C 4.705824 5.310037 4.400141 3.843200 2.413313 20 C 4.257867 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609422 2.504910 1.470089 2.418535 22 C 6.775696 5.522048 3.585309 2.558310 3.597329 23 C 8.810226 7.226373 5.645938 4.717364 5.816124 24 C 8.980096 7.635352 5.698169 4.777196 5.733534 25 C 10.333737 9.060111 7.016696 6.142638 7.003921 26 C 11.459235 10.042828 8.131859 7.273151 8.208382 27 C 12.714984 11.361652 9.365695 8.529209 9.400262 28 C 12.954631 11.784582 9.624470 8.810890 9.551334 29 C 11.976517 10.966116 8.708469 7.909772 8.544230 30 C 10.638505 9.595860 7.369715 6.539948 7.217710 31 C 14.323017 13.191639 10.995855 10.203600 10.903061 32 H 1.077182 3.124939 4.439164 5.192284 4.710314 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270105 3.491405 3.787467 2.786791 2.173575 35 H 5.594877 6.364035 6.135845 5.428994 3.869163 36 H 5.832934 5.199586 2.906644 2.184959 2.662870 37 H 9.652971 7.958315 6.555198 5.661019 6.775027 38 H 11.450498 9.888725 8.170396 7.317120 8.344227 39 H 13.592624 12.154207 10.243043 9.413919 10.328691 40 H 12.348768 11.493766 9.159884 8.402480 8.915606 41 H 9.914932 9.036213 6.734845 5.929258 6.484229 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541750 4.672919 4.970161 4.255709 2.982605 22 C 4.477657 5.648432 6.065567 5.463699 4.270986 23 C 6.409065 7.601727 8.196465 7.757483 6.631765 24 C 6.519624 7.605292 7.969093 7.362835 6.276770 25 C 7.820442 8.817034 9.060649 8.394184 7.386406 26 C 8.935009 9.967863 10.305222 9.708634 8.692773 27 C 10.156698 11.126663 11.373074 10.732992 9.773904 28 C 10.394767 11.263634 11.339570 10.606142 9.728409 29 C 9.460374 10.265137 10.226474 9.421729 8.585556 30 C 8.139182 9.001244 9.030704 8.243694 7.338585 31 C 11.752277 12.573111 12.587742 11.835159 11.010176 32 H 4.711198 4.820896 5.014515 4.970342 4.786033 33 H 4.038455 5.139225 6.064690 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893363 2.680818 37 H 7.262558 8.460762 9.133940 8.766012 7.656203 38 H 8.974789 10.075856 10.551241 10.042967 8.984570 39 H 11.033680 12.027619 12.334357 11.736897 10.766965 40 H 9.877122 10.584394 10.405813 9.537268 8.792073 41 H 7.477815 8.271779 8.187986 7.327409 6.460655 42 H 4.063709 5.011431 5.099785 4.184249 2.939017 43 H 4.395956 5.620864 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719320 3.011774 2.500730 1.397178 27 C 7.205017 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253065 2.785265 29 C 6.454876 5.534887 4.956619 3.746843 2.414286 30 C 5.092364 4.154118 3.784285 2.471717 1.397916 31 C 8.775004 7.728047 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825942 9.944631 11.274392 33 H 4.644020 5.315296 6.714490 7.299643 8.749061 34 H 3.870529 4.583441 6.219689 6.559720 7.924872 35 H 6.000106 7.053452 9.130946 8.871190 9.900859 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478534 1.077196 2.227838 2.931297 38 H 6.191055 4.831546 2.704729 2.735679 2.158688 39 H 8.137435 6.859311 5.045370 4.639825 3.394118 40 H 6.934148 6.174694 5.898709 4.612131 3.394926 41 H 4.461766 3.764196 4.055201 2.659209 2.141463 42 H 2.690030 3.883690 6.084168 5.897230 7.090288 43 H 2.824692 3.557197 5.283775 5.475858 6.797074 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381501 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433713 13.669896 13.855808 12.831337 11.510477 33 H 9.619317 10.968807 11.509261 10.800010 9.427963 34 H 8.924518 10.201553 10.579951 9.758802 8.417822 35 H 11.140947 12.162583 12.076053 10.946875 9.806302 36 H 6.237847 7.306338 7.293498 6.203939 4.908269 37 H 2.876027 4.206239 5.250980 5.289531 4.302839 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288245 9.436575 9.547715 8.533197 7.248820 43 H 7.799618 9.052625 9.415957 8.609917 7.284269 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928816 4.153570 0.000000 34 H 11.964319 4.994229 3.572080 0.000000 35 H 13.280463 5.614159 7.027091 4.251232 0.000000 36 H 8.608950 6.639789 5.408614 4.507399 5.821526 37 H 6.581286 10.686171 7.341757 6.964650 10.052447 38 H 4.567735 12.459297 9.360149 8.835096 11.415522 39 H 2.664615 14.568431 11.695918 11.010575 13.124773 40 H 2.667203 13.149469 11.415259 10.275600 11.068296 41 H 4.584696 10.739291 8.978297 7.870159 8.950800 42 H 10.869887 4.577122 3.827890 4.524860 6.133987 43 H 10.791525 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589918 2.204806 0.000000 39 H 8.304155 4.648186 2.447511 0.000000 40 H 6.526452 6.310848 4.945001 4.290606 0.000000 41 H 4.100050 4.783141 4.286676 4.943769 2.473745 42 H 2.673122 7.055219 8.455066 10.365386 8.872115 43 H 3.378780 6.106331 7.748909 9.869353 9.142154 41 42 43 41 H 0.000000 42 H 6.512707 0.000000 43 H 6.771140 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356216 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709319913 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357198004 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= 0.000043 -0.000024 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 2419 2021. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1928 1813. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 A.U. after 5 cycles NFock= 5 Conv=0.91D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000540 -0.000000154 -0.000000362 2 9 -0.000001734 0.000001595 0.000000698 3 9 0.000000231 -0.000000032 0.000000061 4 8 -0.000001128 0.000000028 -0.000000418 5 1 -0.000001236 0.000000378 -0.000000158 6 7 -0.000002119 -0.000000219 -0.000000987 7 7 -0.000001109 -0.000000327 -0.000000725 8 7 -0.000001149 -0.000000429 -0.000000794 9 7 0.000000601 -0.000000149 0.000000116 10 7 0.000003293 -0.000000413 0.000000929 11 6 -0.000001656 -0.000000197 -0.000000825 12 6 -0.000001800 -0.000000342 -0.000001015 13 6 -0.000000649 -0.000000522 -0.000000714 14 6 -0.000000637 -0.000000095 -0.000000267 15 6 -0.000000687 0.000000504 0.000000056 16 6 -0.000001215 0.000000798 0.000000224 17 6 -0.000001229 0.000001215 0.000000538 18 6 -0.000000716 0.000001247 0.000000773 19 6 -0.000000217 0.000000634 0.000000624 20 6 -0.000000229 0.000000478 0.000000248 21 6 -0.000000030 -0.000000119 -0.000000114 22 6 0.000000070 -0.000000122 -0.000000125 23 6 0.000000003 -0.000000198 -0.000000133 24 6 0.000000567 -0.000000216 0.000000054 25 6 0.000001183 -0.000000263 0.000000245 26 6 0.000001187 -0.000000320 0.000000168 27 6 0.000001747 -0.000000369 0.000000353 28 6 0.000002272 -0.000000339 0.000000584 29 6 0.000002247 -0.000000267 0.000000645 30 6 0.000001711 -0.000000231 0.000000478 31 6 0.000002831 -0.000000383 0.000000775 32 1 -0.000001766 -0.000000116 -0.000000788 33 1 -0.000001962 -0.000000384 -0.000001087 34 1 -0.000001581 0.000000814 0.000000091 35 1 -0.000000771 0.000001540 0.000001029 36 1 0.000000376 -0.000000112 0.000000035 37 1 -0.000000110 -0.000000240 -0.000000227 38 1 0.000000785 -0.000000370 -0.000000014 39 1 0.000001743 -0.000000430 0.000000312 40 1 0.000002676 -0.000000242 0.000000837 41 1 0.000001693 -0.000000166 0.000000509 42 1 -0.000000241 -0.000000642 -0.000000648 43 1 -0.000000706 -0.000000822 -0.000000982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003293 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000018 Search for a local minimum. Step number 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= 1.05D-11 DEPred=-5.46D-12 R=-1.91D+00 Trust test=-1.91D+00 RLast= 9.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-6.47839063D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003115 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 -0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 0.00000 0.00000 2.91887 R19 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 -0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 -0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 -0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 -0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 -0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 -0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 -0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 -0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 -0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 -0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 -0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 -0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 -0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13431 D5 -2.85223 0.00000 0.00000 -0.00000 -0.00000 -2.85223 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09301 D46 -3.03093 0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90182 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08543 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00001 0.00001 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07770 0.00000 0.00000 0.00005 0.00005 -3.07765 D80 0.06457 0.00000 0.00000 0.00005 0.00005 0.06462 D81 0.07530 0.00000 0.00000 0.00005 0.00005 0.07536 D82 -3.06561 0.00000 0.00000 0.00005 0.00005 -3.06556 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00001 0.00001 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 -0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 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=-6.207977D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233964 5.336064 7.763113 2 9 0 -0.209397 7.358290 1.454097 3 9 0 3.029559 10.099841 4.840816 4 8 0 2.783123 5.893664 5.091162 5 1 0 1.838035 5.707575 5.036009 6 7 0 4.851963 6.240106 1.504169 7 7 0 4.808768 8.241229 2.550053 8 7 0 4.710838 7.232898 3.444445 9 7 0 1.916307 7.709221 8.767770 10 7 0 -0.156709 9.187806 15.911228 11 6 0 4.895028 7.593323 1.406767 12 6 0 4.725915 6.052017 2.801496 13 6 0 4.463368 7.507975 4.834623 14 6 0 2.973940 7.286568 5.178664 15 6 0 2.074390 8.054483 4.161651 16 6 0 1.282075 7.344791 3.260260 17 6 0 0.549359 8.050817 2.323636 18 6 0 0.525411 9.443976 2.303928 19 6 0 1.347051 10.131594 3.171366 20 6 0 2.119889 9.440134 4.055791 21 6 0 2.621982 7.813804 6.505053 22 6 0 2.249852 7.098283 7.625130 23 6 0 1.780200 5.496557 9.376802 24 6 0 1.658573 6.838349 9.749277 25 6 0 1.271825 7.320941 11.080666 26 6 0 1.069432 6.441031 12.146921 27 6 0 0.701851 6.917131 13.391368 28 6 0 0.532261 8.290730 13.584712 29 6 0 0.734566 9.179567 12.524839 30 6 0 1.101588 8.693338 11.284910 31 6 0 0.152074 8.786245 14.868942 32 1 0 4.999128 8.114551 0.469855 33 1 0 4.645929 5.110874 3.316839 34 1 0 1.267079 6.266253 3.226284 35 1 0 -0.180078 9.936466 1.642537 36 1 0 2.637969 8.887359 6.627331 37 1 0 1.614047 4.623523 9.985536 38 1 0 1.201962 5.376804 12.016284 39 1 0 0.547081 6.233944 14.213272 40 1 0 0.602718 10.240432 12.678912 41 1 0 1.259822 9.370012 10.458551 42 1 0 4.745252 8.537388 5.020328 43 1 0 5.057008 6.840051 5.455608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061380 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780624 4.443752 4.555198 0.964812 0.000000 6 N 6.844383 5.183648 5.417741 4.155314 4.673462 7 N 6.499661 5.211783 3.444940 4.008931 4.628675 8 N 5.327643 5.309042 3.604984 2.867283 3.621144 9 N 2.596559 7.624407 4.730261 4.191070 4.235417 10 N 9.324324 14.572527 11.555870 11.686223 11.591436 11 C 7.251180 5.110053 4.642768 4.574248 5.106138 12 C 5.598218 5.280070 4.839558 3.007006 3.667634 13 C 4.273581 5.769324 2.962029 2.344149 3.189729 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515063 3.609878 2.357350 2.456711 2.515620 16 C 5.021629 2.342412 3.625211 2.776889 2.478478 17 C 6.308382 1.345883 4.084861 4.159593 3.808995 18 C 7.042499 2.369018 3.624460 5.046846 4.811231 19 C 6.698348 3.614244 2.370423 4.869083 4.825962 20 C 5.531785 4.065521 1.370758 3.753574 3.869401 21 C 2.805792 5.808301 2.856881 2.389977 2.684932 22 C 1.767684 6.648094 4.167697 2.855954 2.967693 23 C 1.683940 8.378174 6.582271 4.419306 4.346304 24 C 2.555932 8.518783 6.050613 4.884166 4.850335 25 C 3.983919 9.739930 7.053201 6.339976 6.281832 26 C 4.668497 10.808018 8.402866 7.281489 7.189838 27 C 6.043542 11.980126 9.415934 8.618155 8.518565 28 C 6.746619 12.188984 9.271737 9.107838 9.025412 29 C 6.300377 11.259193 8.072057 8.381724 8.327961 30 C 4.995661 10.007293 6.871803 7.002018 6.964618 31 C 8.168894 13.495472 10.515169 10.530642 10.440653 32 H 8.279960 5.354381 5.189015 5.585651 6.052752 33 H 5.063363 5.665234 5.461222 2.689058 3.346023 34 H 4.731061 2.552091 4.517681 2.432074 1.978186 35 H 8.028247 2.585220 4.534032 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142721 7.646037 5.189884 5.071800 38 H 4.376775 10.838728 8.782627 7.122116 7.016996 39 H 6.727282 12.830937 10.437950 9.398328 9.282552 40 H 7.132943 11.617347 8.206405 9.012353 8.971442 41 H 4.948443 9.342688 5.934945 6.573759 6.568999 42 H 4.906926 6.217461 2.327463 3.293061 4.057093 43 H 3.944127 6.634431 3.887768 2.489783 3.438074 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799754 14.336606 13 C 3.584748 2.424092 1.438577 4.690167 12.118503 14 C 4.257224 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621746 12.013109 16 C 4.128957 3.707500 3.435529 5.555874 12.865217 17 C 4.739473 4.269670 4.386698 6.596371 13.653349 18 C 5.442743 4.455819 4.869029 6.835585 13.626794 19 C 5.496147 3.992868 4.448829 6.124679 12.862975 20 C 4.920893 3.306764 3.458129 5.023968 12.074683 21 C 5.697208 4.539466 3.750746 2.372510 9.903794 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483333 7.956755 6.840788 2.298984 7.750849 24 C 8.862135 7.982520 7.015903 1.337236 6.839944 25 C 10.280801 9.280530 8.375347 2.432201 5.372172 26 C 11.296729 10.455774 9.466783 3.707312 4.818527 27 C 12.609016 11.668509 10.729071 4.845613 3.498969 28 C 12.992475 11.834469 11.018373 5.045460 2.586909 29 C 12.126357 10.815542 10.102169 4.204045 3.501724 30 C 10.758557 9.499753 8.753997 2.822808 4.819816 31 C 14.394059 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314734 33 H 2.145550 3.227011 2.126848 6.626832 14.082094 34 H 3.977155 4.111128 3.583501 5.762962 13.094673 35 H 6.245292 5.346588 5.871730 7.753993 14.288337 36 H 6.177095 4.664123 4.143041 2.547604 9.700064 37 H 9.221227 8.864561 7.693168 3.331043 7.686488 38 H 11.161199 10.527275 9.446361 4.062425 5.616076 39 H 13.418396 12.578627 11.588892 5.805576 3.479034 40 H 12.606886 11.148159 10.545013 4.840410 3.483190 41 H 10.143015 8.741482 8.103978 2.459256 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960935 43 H 4.001980 3.235300 2.078205 4.646491 11.916996 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068247 3.706988 3.553290 2.558529 1.394249 17 C 4.464839 4.654801 4.681795 3.822807 2.388312 18 C 4.829427 5.421918 5.065572 4.349001 2.789473 19 C 4.705823 5.310035 4.400140 3.843200 2.413312 20 C 4.257868 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504909 1.470089 2.418536 22 C 6.775696 5.522046 3.585307 2.558310 3.597331 23 C 8.810224 7.226370 5.645935 4.717364 5.816128 24 C 8.980094 7.635349 5.698166 4.777196 5.733537 25 C 10.333736 9.060108 7.016693 6.142638 7.003925 26 C 11.459226 10.042816 8.131843 7.273149 8.208393 27 C 12.714976 11.361641 9.365681 8.529208 9.400272 28 C 12.954631 11.784580 9.624467 8.810891 9.551338 29 C 11.976524 10.966122 8.708479 7.909774 8.544229 30 C 10.638512 9.595866 7.369726 6.539951 7.217708 31 C 14.323018 13.191636 10.995853 10.203600 10.903067 32 H 1.077182 3.124939 4.439164 5.192285 4.710314 33 H 3.142129 1.075976 2.843078 3.315959 3.998920 34 H 4.270102 3.491402 3.787465 2.786791 2.173575 35 H 5.594874 6.364032 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906645 2.184959 2.662871 37 H 9.652970 7.958313 6.555196 5.661020 6.775031 38 H 11.450483 9.888704 8.170368 7.317114 8.344241 39 H 13.592613 12.154192 10.243023 9.413916 10.328704 40 H 12.348780 11.493777 9.159902 8.402484 8.915600 41 H 9.914946 9.036226 6.734869 5.929263 6.484219 42 H 3.737849 3.331765 1.083346 2.174205 2.846757 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788977 2.384238 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541752 4.672922 4.970164 4.255711 2.982606 22 C 4.477661 5.648437 6.065572 5.463702 4.270988 23 C 6.409071 7.601735 8.196473 7.757489 6.631768 24 C 6.519630 7.605300 7.969101 7.362841 6.276773 25 C 7.820449 8.817043 9.060659 8.394192 7.386410 26 C 8.935029 9.967890 10.305249 9.708652 8.692782 27 C 10.156717 11.126688 11.373100 10.733010 9.773913 28 C 10.394775 11.263645 11.339582 10.606151 9.728414 29 C 9.460369 10.265131 10.226469 9.421727 8.585557 30 C 8.139175 9.001235 9.030697 8.243691 7.338584 31 C 11.752284 12.573122 12.587755 11.835169 11.010182 32 H 4.711196 4.820893 5.014512 4.970341 4.786034 33 H 4.038453 5.139223 6.064688 6.009276 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856325 4.844021 3.893365 2.680819 37 H 7.262565 8.460770 9.133948 8.766017 7.656207 38 H 8.974818 10.075896 10.551279 10.042991 8.984581 39 H 11.033706 12.027655 12.334393 11.736921 10.766978 40 H 9.877108 10.584376 10.405797 9.537259 8.792071 41 H 7.477795 8.271752 8.187961 7.327393 6.460648 42 H 4.063708 5.011429 5.099783 4.184247 2.939016 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547542 1.468014 0.000000 26 C 6.010456 4.719319 3.011774 2.500729 1.397178 27 C 7.205016 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203005 4.253064 2.785264 29 C 6.454879 5.534888 4.956617 3.746843 2.414286 30 C 5.092368 4.154119 3.784283 2.471717 1.397916 31 C 8.775005 7.728047 6.605788 5.681092 4.213312 32 H 6.493450 7.732352 9.825940 9.944630 11.274392 33 H 4.644018 5.315294 6.714486 7.299639 8.749056 34 H 3.870530 4.583444 6.219695 6.559726 7.924879 35 H 6.000108 7.053457 9.130955 8.871200 9.900872 36 H 1.080615 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931295 38 H 6.191049 4.831542 2.704730 2.735677 2.158687 39 H 8.137432 6.859310 5.045370 4.639825 3.394118 40 H 6.934153 6.174696 5.898707 4.612131 3.394926 41 H 4.461772 3.764199 4.055198 2.659209 2.141463 42 H 2.690030 3.883689 6.084165 5.897227 7.090285 43 H 2.824691 3.557194 5.283769 5.475852 6.797069 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433706 13.669890 13.855808 12.831344 11.510484 33 H 9.619304 10.968795 11.509257 10.800014 9.427967 34 H 8.924538 10.201571 10.579958 9.758795 8.417814 35 H 11.140979 12.162615 12.076068 10.946870 9.806294 36 H 6.237844 7.306336 7.293499 6.203944 4.908274 37 H 2.876026 4.206238 5.250976 5.289526 4.302834 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400257 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386308 2.140492 1.079720 42 H 8.288227 9.436559 9.547713 8.533210 7.248835 43 H 7.799593 9.052603 9.415952 8.609928 7.284283 31 32 33 34 35 31 C 0.000000 32 H 15.207854 0.000000 33 H 12.928812 4.153570 0.000000 34 H 11.964325 4.994226 3.572077 0.000000 35 H 13.280479 5.614155 7.027089 4.251232 0.000000 36 H 8.608952 6.639790 5.408614 4.507400 5.821528 37 H 6.581282 10.686170 7.341754 6.964657 10.052457 38 H 4.567735 12.459284 9.360128 8.835127 11.415568 39 H 2.664615 14.568422 11.695901 11.010602 13.124816 40 H 2.667203 13.149482 11.415268 10.275585 11.068276 41 H 4.584696 10.739304 8.978310 7.870138 8.950770 42 H 10.869886 4.577122 3.827890 4.524858 6.133985 43 H 10.791520 5.146400 2.780894 4.434263 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523247 0.000000 38 H 6.589911 2.204810 0.000000 39 H 8.304151 4.648185 2.447511 0.000000 40 H 6.526461 6.310842 4.945002 4.290606 0.000000 41 H 4.100060 4.783135 4.286676 4.943769 2.473746 42 H 2.673122 7.055217 8.455034 10.365362 8.872139 43 H 3.378779 6.106327 7.748868 9.869321 9.142178 41 42 43 41 H 0.000000 42 H 6.512738 0.000000 43 H 6.771172 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356219 0.0584773 0.0557155 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708098747 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7355976825 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 3067. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1198 775. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 509. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3078 509. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000528 -0.000000127 -0.000000287 2 9 -0.000001741 0.000001564 0.000000675 3 9 0.000000289 -0.000000009 0.000000108 4 8 -0.000001164 0.000000041 -0.000000426 5 1 -0.000001226 0.000000361 -0.000000157 6 7 -0.000002105 -0.000000187 -0.000001016 7 7 -0.000001077 -0.000000337 -0.000000701 8 7 -0.000001200 -0.000000416 -0.000000855 9 7 0.000000608 -0.000000183 0.000000081 10 7 0.000003293 -0.000000420 0.000000913 11 6 -0.000001682 -0.000000225 -0.000000832 12 6 -0.000001776 -0.000000334 -0.000000957 13 6 -0.000000667 -0.000000531 -0.000000694 14 6 -0.000000630 0.000000003 -0.000000340 15 6 -0.000000640 0.000000282 0.000000145 16 6 -0.000001168 0.000000822 0.000000244 17 6 -0.000001222 0.000001189 0.000000571 18 6 -0.000000774 0.000001172 0.000000728 19 6 -0.000000265 0.000000952 0.000000563 20 6 -0.000000215 0.000000347 0.000000274 21 6 -0.000000064 -0.000000083 -0.000000086 22 6 0.000000020 -0.000000148 -0.000000075 23 6 0.000000021 -0.000000209 -0.000000212 24 6 0.000000633 -0.000000201 0.000000039 25 6 0.000001156 -0.000000252 0.000000223 26 6 0.000001185 -0.000000341 0.000000174 27 6 0.000001712 -0.000000388 0.000000352 28 6 0.000002272 -0.000000345 0.000000593 29 6 0.000002280 -0.000000253 0.000000650 30 6 0.000001721 -0.000000227 0.000000463 31 6 0.000002835 -0.000000374 0.000000789 32 1 -0.000001770 -0.000000116 -0.000000786 33 1 -0.000001959 -0.000000380 -0.000001097 34 1 -0.000001582 0.000000824 0.000000094 35 1 -0.000000771 0.000001546 0.000001038 36 1 0.000000365 -0.000000142 0.000000033 37 1 -0.000000108 -0.000000214 -0.000000255 38 1 0.000000756 -0.000000350 -0.000000006 39 1 0.000001733 -0.000000430 0.000000300 40 1 0.000002688 -0.000000238 0.000000837 41 1 0.000001712 -0.000000169 0.000000529 42 1 -0.000000238 -0.000000656 -0.000000658 43 1 -0.000000705 -0.000000817 -0.000000978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003293 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000019 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= -2.05D-11 DEPred=-6.21D-12 R= 3.30D+00 Trust test= 3.30D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-6.93970062D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003187 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91887 -0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 -0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 -0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 -0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 -0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 -0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 -0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 -0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 -0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 -0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 -0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85223 -0.00000 0.00000 0.00000 0.00000 -2.85223 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09301 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90182 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08543 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00001 -0.00001 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07765 -0.00000 0.00000 -0.00005 -0.00005 -3.07770 D80 0.06462 -0.00000 0.00000 -0.00005 -0.00005 0.06457 D81 0.07536 -0.00000 0.00000 -0.00005 -0.00005 0.07530 D82 -3.06556 -0.00000 0.00000 -0.00005 -0.00005 -3.06561 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00001 -0.00001 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-6.522601D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233982 5.336064 7.763116 2 9 0 -0.209405 7.358265 1.454109 3 9 0 3.029546 10.099841 4.840812 4 8 0 2.783138 5.893664 5.091164 5 1 0 1.838052 5.707568 5.036014 6 7 0 4.851968 6.240117 1.504166 7 7 0 4.808760 8.241241 2.550048 8 7 0 4.710840 7.232910 3.444441 9 7 0 1.916311 7.709220 8.767770 10 7 0 -0.156718 9.187811 15.911223 11 6 0 4.895022 7.593335 1.406763 12 6 0 4.725924 6.052028 2.801494 13 6 0 4.463372 7.507986 4.834620 14 6 0 2.973946 7.286569 5.178664 15 6 0 2.074388 8.054477 4.161653 16 6 0 1.282075 7.344779 3.260266 17 6 0 0.549350 8.050799 2.323644 18 6 0 0.525393 9.443958 2.303935 19 6 0 1.347031 10.131582 3.171369 20 6 0 2.119877 9.440128 4.055791 21 6 0 2.621986 7.813804 6.505054 22 6 0 2.249861 7.098283 7.625131 23 6 0 1.780214 5.496556 9.376804 24 6 0 1.658580 6.838349 9.749278 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069377 6.441027 12.146907 27 6 0 0.701793 6.917129 13.391352 28 6 0 0.532258 8.290733 13.584710 29 6 0 0.734619 9.179573 12.524850 30 6 0 1.101643 8.693342 11.284922 31 6 0 0.152068 8.786248 14.868938 32 1 0 4.999116 8.114563 0.469850 33 1 0 4.645947 5.110885 3.316837 34 1 0 1.267085 6.266241 3.226291 35 1 0 -0.180104 9.936442 1.642547 36 1 0 2.637967 8.887360 6.627330 37 1 0 1.614070 4.623521 9.985539 38 1 0 1.201861 5.376796 12.016260 39 1 0 0.546978 6.233938 14.213245 40 1 0 0.602814 10.240441 12.678933 41 1 0 1.259921 9.370020 10.458574 42 1 0 4.745250 8.537401 5.020323 43 1 0 5.057017 6.840067 5.455603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061374 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443751 4.555198 0.964812 0.000000 6 N 6.844386 5.183653 5.417739 4.155315 4.673462 7 N 6.499662 5.211785 3.444937 4.008931 4.628675 8 N 5.327645 5.309044 3.604982 2.867283 3.621144 9 N 2.596559 7.624400 4.730261 4.191070 4.235415 10 N 9.324326 14.572513 11.555868 11.686223 11.591435 11 C 7.251181 5.110057 4.642765 4.574249 5.106138 12 C 5.598221 5.280073 4.839556 3.007007 3.667634 13 C 4.273583 5.769325 2.962028 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408634 1.950346 15 C 4.515061 3.609878 2.357350 2.456711 2.515620 16 C 5.021625 2.342412 3.625211 2.776889 2.478477 17 C 6.308378 1.345883 4.084860 4.159592 3.808994 18 C 7.042494 2.369018 3.624460 5.046845 4.811230 19 C 6.698345 3.614244 2.370423 4.869083 4.825962 20 C 5.531783 4.065520 1.370758 3.753574 3.869401 21 C 2.805792 5.808299 2.856882 2.389977 2.684932 22 C 1.767684 6.648089 4.167697 2.855955 2.967693 23 C 1.683940 8.378165 6.582271 4.419306 4.346301 24 C 2.555932 8.518773 6.050613 4.884166 4.850333 25 C 3.983919 9.739919 7.053200 6.339976 6.281830 26 C 4.668498 10.807985 8.402869 7.281489 7.189828 27 C 6.043543 11.980094 9.415935 8.618155 8.518556 28 C 6.746621 12.188972 9.271735 9.107838 9.025411 29 C 6.300378 11.259202 8.072052 8.381724 8.327967 30 C 4.995661 10.007306 6.871798 7.002018 6.964625 31 C 8.168895 13.495460 10.515166 10.530642 10.440652 32 H 8.279961 5.354385 5.189011 5.585651 6.052752 33 H 5.063366 5.665238 5.461221 2.689059 3.346024 34 H 4.731057 2.552091 4.517681 2.432074 1.978185 35 H 8.028241 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142712 7.646037 5.189883 5.071797 38 H 4.376776 10.838677 8.782634 7.122116 7.016978 39 H 6.727283 12.830892 10.437953 9.398327 9.282538 40 H 7.132944 11.617371 8.206397 9.012354 8.971453 41 H 4.948444 9.342723 5.934936 6.573761 6.569014 42 H 4.906927 6.217463 2.327462 3.293060 4.057093 43 H 3.944130 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970966 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799755 14.336608 13 C 3.584748 2.424092 1.438577 4.690169 12.118505 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621743 12.013104 16 C 4.128959 3.707501 3.435530 5.555869 12.865209 17 C 4.739476 4.269672 4.386699 6.596365 13.653338 18 C 5.442746 4.455821 4.869031 6.835579 13.626781 19 C 5.496149 3.992868 4.448829 6.124674 12.862964 20 C 4.920892 3.306763 3.458128 5.023966 12.074676 21 C 5.697209 4.539466 3.750746 2.372510 9.903793 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483336 7.956757 6.840791 2.298984 7.750851 24 C 8.862137 7.982521 7.015906 1.337236 6.839945 25 C 10.280803 9.280531 8.375349 2.432201 5.372172 26 C 11.296738 10.455785 9.466796 3.707313 4.818527 27 C 12.609024 11.668518 10.729082 4.845613 3.498969 28 C 12.992477 11.834469 11.018375 5.045460 2.586909 29 C 12.126353 10.815533 10.102160 4.204043 3.501724 30 C 10.758552 9.499744 8.753988 2.822806 4.819816 31 C 14.394060 13.180927 12.398161 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314732 33 H 2.145550 3.227011 2.126848 6.626835 14.082098 34 H 3.977158 4.111130 3.583503 5.762958 13.094666 35 H 6.245295 5.346590 5.871732 7.753985 14.288320 36 H 6.177095 4.664122 4.143041 2.547604 9.700062 37 H 9.221228 8.864562 7.693169 3.331043 7.686492 38 H 11.161215 10.527294 9.446384 4.062429 5.616076 39 H 13.418408 12.578641 11.588910 5.805577 3.479034 40 H 12.606876 11.148143 10.544997 4.840408 3.483191 41 H 10.143003 8.741463 8.103958 2.459252 5.636616 42 H 4.201460 2.488775 2.046042 4.767823 11.960937 43 H 4.001980 3.235301 2.078205 4.646495 11.917001 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068249 3.706990 3.553291 2.558529 1.394249 17 C 4.464842 4.654804 4.681796 3.822807 2.388312 18 C 4.829430 5.421920 5.065573 4.349001 2.789473 19 C 4.705824 5.310037 4.400141 3.843200 2.413313 20 C 4.257867 4.454657 3.135557 2.574508 1.390433 21 C 5.586401 4.609422 2.504910 1.470089 2.418535 22 C 6.775696 5.522048 3.585309 2.558310 3.597329 23 C 8.810225 7.226373 5.645938 4.717364 5.816124 24 C 8.980096 7.635352 5.698169 4.777196 5.733534 25 C 10.333737 9.060111 7.016696 6.142638 7.003921 26 C 11.459235 10.042828 8.131859 7.273151 8.208382 27 C 12.714984 11.361652 9.365695 8.529209 9.400262 28 C 12.954631 11.784582 9.624470 8.810890 9.551334 29 C 11.976517 10.966116 8.708469 7.909772 8.544231 30 C 10.638505 9.595859 7.369714 6.539948 7.217711 31 C 14.323017 13.191639 10.995855 10.203600 10.903061 32 H 1.077182 3.124939 4.439164 5.192284 4.710314 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270105 3.491405 3.787467 2.786791 2.173575 35 H 5.594877 6.364035 6.135845 5.428994 3.869163 36 H 5.832934 5.199586 2.906645 2.184959 2.662870 37 H 9.652971 7.958315 6.555198 5.661019 6.775027 38 H 11.450499 9.888725 8.170396 7.317120 8.344227 39 H 13.592625 12.154207 10.243044 9.413919 10.328690 40 H 12.348767 11.493766 9.159884 8.402480 8.915606 41 H 9.914931 9.036212 6.734844 5.929258 6.484229 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541750 4.672919 4.970161 4.255709 2.982605 22 C 4.477657 5.648432 6.065567 5.463699 4.270986 23 C 6.409065 7.601727 8.196465 7.757483 6.631765 24 C 6.519624 7.605292 7.969093 7.362835 6.276770 25 C 7.820442 8.817034 9.060649 8.394184 7.386406 26 C 8.935009 9.967863 10.305222 9.708634 8.692773 27 C 10.156698 11.126662 11.373073 10.732991 9.773903 28 C 10.394767 11.263635 11.339570 10.606142 9.728409 29 C 9.460375 10.265138 10.226474 9.421729 8.585556 30 C 8.139182 9.001245 9.030704 8.243695 7.338585 31 C 11.752277 12.573111 12.587742 11.835159 11.010176 32 H 4.711198 4.820896 5.014515 4.970342 4.786033 33 H 4.038455 5.139225 6.064690 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893363 2.680818 37 H 7.262559 8.460762 9.133940 8.766012 7.656203 38 H 8.974788 10.075856 10.551240 10.042966 8.984569 39 H 11.033680 12.027619 12.334357 11.736897 10.766965 40 H 9.877122 10.584394 10.405814 9.537268 8.792074 41 H 7.477816 8.271780 8.187987 7.327409 6.460656 42 H 4.063709 5.011431 5.099785 4.184249 2.939017 43 H 4.395956 5.620863 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719320 3.011774 2.500730 1.397178 27 C 7.205017 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253065 2.785265 29 C 6.454876 5.534887 4.956619 3.746843 2.414286 30 C 5.092364 4.154118 3.784285 2.471717 1.397916 31 C 8.775004 7.728047 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825941 9.944631 11.274392 33 H 4.644020 5.315296 6.714490 7.299643 8.749060 34 H 3.870529 4.583441 6.219689 6.559720 7.924872 35 H 6.000106 7.053452 9.130946 8.871190 9.900860 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827792 3.478534 1.077196 2.227838 2.931297 38 H 6.191055 4.831546 2.704729 2.735679 2.158688 39 H 8.137435 6.859311 5.045370 4.639825 3.394119 40 H 6.934148 6.174694 5.898709 4.612131 3.394926 41 H 4.461766 3.764196 4.055201 2.659209 2.141463 42 H 2.690030 3.883690 6.084168 5.897230 7.090288 43 H 2.824692 3.557197 5.283775 5.475858 6.797074 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433713 13.669896 13.855807 12.831336 11.510476 33 H 9.619317 10.968807 11.509261 10.800010 9.427963 34 H 8.924518 10.201553 10.579951 9.758802 8.417822 35 H 11.140947 12.162583 12.076053 10.946875 9.806303 36 H 6.237847 7.306338 7.293497 6.203939 4.908268 37 H 2.876027 4.206239 5.250980 5.289531 4.302839 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288245 9.436575 9.547715 8.533197 7.248819 43 H 7.799618 9.052625 9.415957 8.609916 7.284269 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928816 4.153570 0.000000 34 H 11.964319 4.994229 3.572080 0.000000 35 H 13.280463 5.614159 7.027092 4.251232 0.000000 36 H 8.608950 6.639789 5.408614 4.507399 5.821526 37 H 6.581287 10.686171 7.341757 6.964650 10.052447 38 H 4.567735 12.459298 9.360150 8.835096 11.415521 39 H 2.664615 14.568432 11.695919 11.010575 13.124772 40 H 2.667203 13.149469 11.415258 10.275600 11.068297 41 H 4.584696 10.739291 8.978297 7.870160 8.950801 42 H 10.869887 4.577122 3.827890 4.524860 6.133987 43 H 10.791525 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589918 2.204806 0.000000 39 H 8.304155 4.648186 2.447511 0.000000 40 H 6.526452 6.310848 4.945001 4.290606 0.000000 41 H 4.100049 4.783141 4.286676 4.943769 2.473745 42 H 2.673122 7.055219 8.455067 10.365387 8.872115 43 H 3.378780 6.106331 7.748910 9.869353 9.142153 41 42 43 41 H 0.000000 42 H 6.512706 0.000000 43 H 6.771139 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356215 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709323178 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357201269 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= 0.000047 -0.000027 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2148. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1218 919. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2445 2420. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000561 -0.000000135 -0.000000294 2 9 -0.000001741 0.000001579 0.000000679 3 9 0.000000233 -0.000000010 0.000000074 4 8 -0.000001154 0.000000018 -0.000000414 5 1 -0.000001212 0.000000380 -0.000000164 6 7 -0.000002124 -0.000000225 -0.000000984 7 7 -0.000001104 -0.000000328 -0.000000717 8 7 -0.000001155 -0.000000434 -0.000000787 9 7 0.000000609 -0.000000255 0.000000098 10 7 0.000003295 -0.000000416 0.000000923 11 6 -0.000001654 -0.000000197 -0.000000830 12 6 -0.000001796 -0.000000340 -0.000001012 13 6 -0.000000639 -0.000000515 -0.000000710 14 6 -0.000000671 -0.000000077 -0.000000168 15 6 -0.000000653 0.000000431 0.000000085 16 6 -0.000001206 0.000000815 0.000000225 17 6 -0.000001260 0.000001122 0.000000537 18 6 -0.000000822 0.000001045 0.000000660 19 6 -0.000000191 0.000001149 0.000000643 20 6 -0.000000130 0.000000264 0.000000340 21 6 -0.000000057 -0.000000155 -0.000000053 22 6 0.000000089 -0.000000049 -0.000000148 23 6 0.000000019 -0.000000180 -0.000000187 24 6 0.000000575 -0.000000163 -0.000000008 25 6 0.000001188 -0.000000275 0.000000243 26 6 0.000001189 -0.000000315 0.000000159 27 6 0.000001750 -0.000000360 0.000000347 28 6 0.000002273 -0.000000340 0.000000581 29 6 0.000002246 -0.000000280 0.000000646 30 6 0.000001711 -0.000000234 0.000000483 31 6 0.000002832 -0.000000386 0.000000768 32 1 -0.000001766 -0.000000112 -0.000000794 33 1 -0.000001962 -0.000000379 -0.000001090 34 1 -0.000001584 0.000000822 0.000000087 35 1 -0.000000788 0.000001575 0.000001005 36 1 0.000000380 -0.000000164 0.000000024 37 1 -0.000000103 -0.000000209 -0.000000245 38 1 0.000000784 -0.000000358 -0.000000012 39 1 0.000001744 -0.000000428 0.000000308 40 1 0.000002676 -0.000000247 0.000000836 41 1 0.000001690 -0.000000173 0.000000517 42 1 -0.000000240 -0.000000652 -0.000000654 43 1 -0.000000711 -0.000000812 -0.000000996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003295 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000031 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= -6.82D-12 DEPred=-6.52D-12 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-1.08599735D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003369 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 -0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 -0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 -0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91886 0.00000 0.00000 0.00000 0.00000 2.91887 R19 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 -0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 -0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 -0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 -0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 -0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 -0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 -0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 -0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 -0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96104 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 -0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 -0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 -0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07093 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 -0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 -0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 -0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13431 D5 -2.85223 0.00000 0.00000 0.00000 0.00000 -2.85222 D6 -0.77522 -0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09302 D46 -3.03093 0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90182 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08543 D59 3.13766 -0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00001 0.00001 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07770 0.00000 0.00000 0.00005 0.00005 -3.07765 D80 0.06457 0.00000 0.00000 0.00005 0.00005 0.06462 D81 0.07530 0.00000 0.00000 0.00006 0.00006 0.07536 D82 -3.06561 0.00000 0.00000 0.00005 0.00005 -3.06556 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00001 0.00001 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 -0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-7.415874D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233962 5.336064 7.763112 2 9 0 -0.209395 7.358290 1.454094 3 9 0 3.029558 10.099841 4.840817 4 8 0 2.783121 5.893665 5.091162 5 1 0 1.838033 5.707576 5.036008 6 7 0 4.851964 6.240104 1.504171 7 7 0 4.808768 8.241228 2.550054 8 7 0 4.710838 7.232897 3.444446 9 7 0 1.916306 7.709221 8.767770 10 7 0 -0.156707 9.187805 15.911229 11 6 0 4.895029 7.593321 1.406768 12 6 0 4.725914 6.052016 2.801498 13 6 0 4.463367 7.507975 4.834624 14 6 0 2.973939 7.286568 5.178664 15 6 0 2.074390 8.054483 4.161650 16 6 0 1.282076 7.344792 3.260258 17 6 0 0.549360 8.050818 2.323634 18 6 0 0.525413 9.443977 2.303926 19 6 0 1.347051 10.131596 3.171365 20 6 0 2.119888 9.440134 4.055790 21 6 0 2.621980 7.813804 6.505053 22 6 0 2.249851 7.098283 7.625129 23 6 0 1.780199 5.496557 9.376802 24 6 0 1.658573 6.838350 9.749277 25 6 0 1.271825 7.320941 11.080666 26 6 0 1.069435 6.441031 12.146922 27 6 0 0.701855 6.917131 13.391369 28 6 0 0.532262 8.290730 13.584713 29 6 0 0.734564 9.179567 12.524839 30 6 0 1.101586 8.693338 11.284910 31 6 0 0.152076 8.786244 14.868943 32 1 0 4.999130 8.114549 0.469856 33 1 0 4.645928 5.110873 3.316841 34 1 0 1.267079 6.266254 3.226282 35 1 0 -0.180076 9.936467 1.642534 36 1 0 2.637967 8.887359 6.627331 37 1 0 1.614047 4.623523 9.985536 38 1 0 1.201968 5.376805 12.016285 39 1 0 0.547087 6.233944 14.213273 40 1 0 0.602714 10.240431 12.678912 41 1 0 1.259818 9.370012 10.458551 42 1 0 4.745251 8.537388 5.020328 43 1 0 5.057006 6.840051 5.455609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061381 0.000000 3 F 5.645029 5.429254 0.000000 4 O 2.784207 4.932397 4.220820 0.000000 5 H 2.780626 4.443752 4.555197 0.964812 0.000000 6 N 6.844382 5.183648 5.417743 4.155314 4.673461 7 N 6.499660 5.211782 3.444942 4.008931 4.628674 8 N 5.327642 5.309041 3.604985 2.867283 3.621144 9 N 2.596559 7.624409 4.730259 4.191069 4.235418 10 N 9.324324 14.572531 11.555870 11.686223 11.591438 11 C 7.251179 5.110052 4.642770 4.574248 5.106138 12 C 5.598216 5.280069 4.839560 3.007006 3.667633 13 C 4.273580 5.769323 2.962029 2.344149 3.189729 14 C 3.321356 4.900120 2.834032 1.408633 1.950346 15 C 4.515063 3.609878 2.357350 2.456711 2.515620 16 C 5.021630 2.342413 3.625211 2.776889 2.478478 17 C 6.308383 1.345883 4.084861 4.159593 3.808994 18 C 7.042500 2.369018 3.624460 5.046846 4.811231 19 C 6.698349 3.614245 2.370423 4.869084 4.825962 20 C 5.531785 4.065520 1.370758 3.753574 3.869401 21 C 2.805791 5.808301 2.856880 2.389977 2.684933 22 C 1.767684 6.648095 4.167696 2.855954 2.967694 23 C 1.683940 8.378176 6.582270 4.419305 4.346305 24 C 2.555932 8.518785 6.050611 4.884165 4.850336 25 C 3.983918 9.739932 7.053199 6.339975 6.281833 26 C 4.668497 10.808021 8.402865 7.281488 7.189840 27 C 6.043542 11.980130 9.415932 8.618154 8.518567 28 C 6.746619 12.188987 9.271736 9.107837 9.025413 29 C 6.300377 11.259196 8.072056 8.381723 8.327962 30 C 4.995660 10.007295 6.871802 7.002017 6.964619 31 C 8.168894 13.495476 10.515168 10.530642 10.440654 32 H 8.279959 5.354380 5.189017 5.585651 6.052751 33 H 5.063361 5.665234 5.461223 2.689058 3.346022 34 H 4.731062 2.552091 4.517681 2.432074 1.978186 35 H 8.028248 2.585220 4.534033 6.084227 5.785495 36 H 3.750322 6.099828 2.194331 3.367950 3.644616 37 H 2.414783 9.142723 7.646035 5.189883 5.071801 38 H 4.376774 10.838732 8.782625 7.122115 7.016998 39 H 6.727281 12.830942 10.437948 9.398327 9.282554 40 H 7.132943 11.617349 8.206404 9.012353 8.971442 41 H 4.948443 9.342690 5.934944 6.573759 6.568999 42 H 4.906925 6.217461 2.327463 3.293061 4.057093 43 H 3.944125 6.634431 3.887768 2.489784 3.438074 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970964 6.878180 6.031092 0.000000 10 N 15.535091 14.285411 13.525359 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799753 14.336604 13 C 3.584748 2.424092 1.438577 4.690166 12.118502 14 C 4.257225 3.344781 2.455037 3.765489 11.340353 15 C 4.250775 3.179456 2.853111 4.621746 12.013110 16 C 4.128956 3.707499 3.435528 5.555875 12.865219 17 C 4.739473 4.269670 4.386697 6.596372 13.653352 18 C 5.442743 4.455819 4.869029 6.835587 13.626798 19 C 5.496149 3.992869 4.448830 6.124680 12.862977 20 C 4.920894 3.306765 3.458129 5.023969 12.074684 21 C 5.697208 4.539466 3.750746 2.372510 9.903794 22 C 6.706236 5.797480 4.853111 1.337956 8.877898 23 C 8.483332 7.956754 6.840787 2.298984 7.750849 24 C 8.862134 7.982519 7.015902 1.337235 6.839944 25 C 10.280800 9.280530 8.375345 2.432201 5.372172 26 C 11.296727 10.455773 9.466781 3.707312 4.818527 27 C 12.609014 11.668508 10.729069 4.845613 3.498969 28 C 12.992474 11.834469 11.018372 5.045460 2.586909 29 C 12.126357 10.815542 10.102168 4.204045 3.501724 30 C 10.758557 9.499754 8.753997 2.822808 4.819816 31 C 14.394058 13.180928 12.398158 6.441801 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314734 33 H 2.145550 3.227011 2.126848 6.626831 14.082092 34 H 3.977154 4.111128 3.583500 5.762963 13.094675 35 H 6.245292 5.346587 5.871730 7.753995 14.288342 36 H 6.177095 4.664124 4.143041 2.547604 9.700064 37 H 9.221225 8.864560 7.693166 3.331043 7.686487 38 H 11.161196 10.527272 9.446358 4.062425 5.616076 39 H 13.418393 12.578625 11.588890 5.805576 3.479034 40 H 12.606886 11.148160 10.545013 4.840411 3.483190 41 H 10.143015 8.741483 8.103979 2.459257 5.636616 42 H 4.201460 2.488775 2.046042 4.767820 11.960935 43 H 4.001980 3.235300 2.078205 4.646489 11.916994 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244041 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541412 1.559871 0.000000 16 C 4.068246 3.706987 3.553290 2.558529 1.394249 17 C 4.464839 4.654801 4.681794 3.822807 2.388312 18 C 4.829427 5.421918 5.065572 4.349001 2.789473 19 C 4.705825 5.310037 4.400141 3.843201 2.413313 20 C 4.257869 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504909 1.470089 2.418537 22 C 6.775695 5.522045 3.585306 2.558310 3.597331 23 C 8.810223 7.226368 5.645934 4.717364 5.816128 24 C 8.980094 7.635348 5.698164 4.777195 5.733538 25 C 10.333736 9.060106 7.016691 6.142638 7.003925 26 C 11.459225 10.042814 8.131841 7.273148 8.208393 27 C 12.714975 11.361639 9.365679 8.529207 9.400273 28 C 12.954631 11.784578 9.624466 8.810891 9.551339 29 C 11.976525 10.966121 8.708478 7.909775 8.544230 30 C 10.638512 9.595865 7.369725 6.539951 7.217708 31 C 14.323017 13.191635 10.995852 10.203600 10.903068 32 H 1.077182 3.124939 4.439164 5.192285 4.710314 33 H 3.142129 1.075976 2.843078 3.315959 3.998919 34 H 4.270101 3.491401 3.787465 2.786791 2.173575 35 H 5.594874 6.364032 6.135843 5.428995 3.869163 36 H 5.832936 5.199586 2.906644 2.184959 2.662871 37 H 9.652968 7.958311 6.555195 5.661019 6.775031 38 H 11.450480 9.888701 8.170365 7.317113 8.344242 39 H 13.592611 12.154189 10.243020 9.413915 10.328705 40 H 12.348781 11.493777 9.159902 8.402484 8.915601 41 H 9.914947 9.036227 6.734869 5.929263 6.484219 42 H 3.737849 3.331765 1.083346 2.174205 2.846757 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788979 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541752 4.672922 4.970164 4.255711 2.982606 22 C 4.477661 5.648437 6.065573 5.463703 4.270988 23 C 6.409072 7.601736 8.196474 7.757490 6.631768 24 C 6.519631 7.605301 7.969102 7.362842 6.276773 25 C 7.820450 8.817045 9.060661 8.394193 7.386411 26 C 8.935031 9.967892 10.305251 9.708654 8.692783 27 C 10.156719 11.126691 11.373103 10.733012 9.773914 28 C 10.394777 11.263648 11.339585 10.606153 9.728415 29 C 9.460371 10.265133 10.226471 9.421729 8.585558 30 C 8.139176 9.001237 9.030698 8.243692 7.338584 31 C 11.752287 12.573125 12.587758 11.835171 11.010183 32 H 4.711196 4.820893 5.014513 4.970343 4.786036 33 H 4.038452 5.139222 6.064688 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866559 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.944000 4.856325 4.844021 3.893365 2.680819 37 H 7.262566 8.460771 9.133949 8.766018 7.656207 38 H 8.974820 10.075899 10.551281 10.042993 8.984582 39 H 11.033709 12.027658 12.334397 11.736924 10.766978 40 H 9.877110 10.584378 10.405799 9.537261 8.792072 41 H 7.477796 8.271753 8.187962 7.327394 6.460649 42 H 4.063707 5.011428 5.099782 4.184247 2.939016 43 H 4.395955 5.620863 6.103185 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784860 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796046 3.598172 2.547542 1.468014 0.000000 26 C 6.010456 4.719318 3.011773 2.500729 1.397177 27 C 7.205015 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203005 4.253064 2.785264 29 C 6.454879 5.534888 4.956616 3.746843 2.414286 30 C 5.092368 4.154119 3.784283 2.471717 1.397916 31 C 8.775005 7.728047 6.605788 5.681092 4.213312 32 H 6.493450 7.732352 9.825939 9.944630 11.274391 33 H 4.644018 5.315293 6.714483 7.299637 8.749054 34 H 3.870531 4.583445 6.219696 6.559727 7.924880 35 H 6.000109 7.053458 9.130957 8.871203 9.900875 36 H 1.080614 2.084953 4.448920 3.860595 4.914489 37 H 4.827792 3.478534 1.077196 2.227837 2.931295 38 H 6.191048 4.831542 2.704730 2.735677 2.158687 39 H 8.137432 6.859310 5.045370 4.639825 3.394118 40 H 6.934154 6.174696 5.898707 4.612131 3.394926 41 H 4.461773 3.764200 4.055198 2.659209 2.141463 42 H 2.690030 3.883688 6.084164 5.897225 7.090283 43 H 2.824691 3.557193 5.283767 5.475850 6.797066 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381501 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433705 13.669889 13.855808 12.831344 11.510484 33 H 9.619301 10.968792 11.509255 10.800012 9.427966 34 H 8.924540 10.201574 10.579960 9.758797 8.417815 35 H 11.140983 12.162619 12.076072 10.946873 9.806296 36 H 6.237844 7.306335 7.293499 6.203945 4.908274 37 H 2.876026 4.206237 5.250975 5.289526 4.302834 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400257 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288224 9.436557 9.547712 8.533210 7.248835 43 H 7.799590 9.052600 9.415949 8.609927 7.284282 31 32 33 34 35 31 C 0.000000 32 H 15.207854 0.000000 33 H 12.928810 4.153570 0.000000 34 H 11.964328 4.994225 3.572076 0.000000 35 H 13.280483 5.614155 7.027089 4.251232 0.000000 36 H 8.608952 6.639791 5.408614 4.507401 5.821529 37 H 6.581282 10.686169 7.341751 6.964658 10.052459 38 H 4.567735 12.459282 9.360124 8.835130 11.415572 39 H 2.664615 14.568421 11.695898 11.010604 13.124821 40 H 2.667203 13.149483 11.415267 10.275587 11.068279 41 H 4.584696 10.739305 8.978310 7.870139 8.950772 42 H 10.869885 4.577122 3.827890 4.524858 6.133984 43 H 10.791518 5.146400 2.780895 4.434263 7.180136 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589910 2.204810 0.000000 39 H 8.304150 4.648185 2.447511 0.000000 40 H 6.526461 6.310842 4.945002 4.290606 0.000000 41 H 4.100061 4.783135 4.286676 4.943769 2.473746 42 H 2.673122 7.055215 8.455032 10.365359 8.872140 43 H 3.378779 6.106325 7.748863 9.869317 9.142177 41 42 43 41 H 0.000000 42 H 6.512739 0.000000 43 H 6.771172 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356220 0.0584773 0.0557155 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708270688 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356148762 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1472. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1218 919. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1472. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3171 985. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000503 -0.000000164 -0.000000368 2 9 -0.000001724 0.000001589 0.000000702 3 9 0.000000238 -0.000000052 0.000000050 4 8 -0.000001143 0.000000022 -0.000000425 5 1 -0.000001251 0.000000360 -0.000000153 6 7 -0.000002105 -0.000000188 -0.000001012 7 7 -0.000001081 -0.000000343 -0.000000713 8 7 -0.000001190 -0.000000410 -0.000000838 9 7 0.000000606 -0.000000091 0.000000071 10 7 0.000003291 -0.000000417 0.000000918 11 6 -0.000001682 -0.000000212 -0.000000829 12 6 -0.000001779 -0.000000338 -0.000000970 13 6 -0.000000673 -0.000000535 -0.000000722 14 6 -0.000000583 0.000000012 -0.000000370 15 6 -0.000000702 0.000000383 0.000000080 16 6 -0.000001178 0.000000820 0.000000253 17 6 -0.000001208 0.000001255 0.000000558 18 6 -0.000000676 0.000001326 0.000000835 19 6 -0.000000302 0.000000522 0.000000535 20 6 -0.000000237 0.000000525 0.000000250 21 6 -0.000000031 -0.000000062 -0.000000194 22 6 -0.000000007 -0.000000192 -0.000000016 23 6 0.000000006 -0.000000220 -0.000000154 24 6 0.000000622 -0.000000258 0.000000116 25 6 0.000001153 -0.000000240 0.000000220 26 6 0.000001179 -0.000000346 0.000000193 27 6 0.000001711 -0.000000397 0.000000351 28 6 0.000002269 -0.000000334 0.000000602 29 6 0.000002281 -0.000000252 0.000000649 30 6 0.000001719 -0.000000217 0.000000466 31 6 0.000002835 -0.000000375 0.000000790 32 1 -0.000001770 -0.000000119 -0.000000783 33 1 -0.000001958 -0.000000384 -0.000001094 34 1 -0.000001580 0.000000813 0.000000090 35 1 -0.000000749 0.000001523 0.000001064 36 1 0.000000363 -0.000000095 0.000000043 37 1 -0.000000118 -0.000000249 -0.000000234 38 1 0.000000757 -0.000000364 -0.000000008 39 1 0.000001733 -0.000000434 0.000000303 40 1 0.000002688 -0.000000232 0.000000838 41 1 0.000001716 -0.000000161 0.000000518 42 1 -0.000000237 -0.000000646 -0.000000651 43 1 -0.000000698 -0.000000825 -0.000000964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003291 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000029 Search for a local minimum. Step number 217 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= 1.23D-11 DEPred=-7.42D-12 R=-1.66D+00 Trust test=-1.66D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-1.06530743D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003486 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 -0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 -0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91887 -0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 -0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 -0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 -0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 -0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 -0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 -0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96104 0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 -0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 -0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 -0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 -0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 -0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 -0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85222 -0.00000 0.00000 -0.00000 -0.00000 -2.85223 D6 -0.77522 0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 -0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09302 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90182 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08543 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 -0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00001 -0.00001 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07765 -0.00000 0.00000 -0.00006 -0.00006 -3.07771 D80 0.06462 -0.00000 0.00000 -0.00005 -0.00005 0.06457 D81 0.07536 -0.00000 0.00000 -0.00006 -0.00006 0.07530 D82 -3.06556 -0.00000 0.00000 -0.00006 -0.00006 -3.06561 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00001 -0.00001 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-7.878711D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233983 5.336064 7.763116 2 9 0 -0.209405 7.358264 1.454110 3 9 0 3.029546 10.099841 4.840811 4 8 0 2.783139 5.893664 5.091164 5 1 0 1.838052 5.707568 5.036014 6 7 0 4.851968 6.240118 1.504166 7 7 0 4.808760 8.241242 2.550048 8 7 0 4.710840 7.232911 3.444441 9 7 0 1.916311 7.709220 8.767770 10 7 0 -0.156719 9.187811 15.911222 11 6 0 4.895022 7.593335 1.406762 12 6 0 4.725925 6.052029 2.801493 13 6 0 4.463372 7.507986 4.834620 14 6 0 2.973947 7.286569 5.178664 15 6 0 2.074388 8.054477 4.161653 16 6 0 1.282075 7.344778 3.260266 17 6 0 0.549349 8.050798 2.323644 18 6 0 0.525392 9.443957 2.303936 19 6 0 1.347030 10.131582 3.171369 20 6 0 2.119877 9.440128 4.055791 21 6 0 2.621986 7.813804 6.505054 22 6 0 2.249861 7.098282 7.625131 23 6 0 1.780215 5.496556 9.376804 24 6 0 1.658580 6.838349 9.749278 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069375 6.441027 12.146906 27 6 0 0.701791 6.917129 13.391352 28 6 0 0.532258 8.290733 13.584709 29 6 0 0.734621 9.179573 12.524850 30 6 0 1.101645 8.693342 11.284923 31 6 0 0.152067 8.786249 14.868937 32 1 0 4.999116 8.114564 0.469850 33 1 0 4.645948 5.110886 3.316836 34 1 0 1.267085 6.266240 3.226291 35 1 0 -0.180105 9.936441 1.642548 36 1 0 2.637967 8.887359 6.627330 37 1 0 1.614070 4.623521 9.985539 38 1 0 1.201857 5.376796 12.016259 39 1 0 0.546974 6.233938 14.213244 40 1 0 0.602817 10.240442 12.678933 41 1 0 1.259924 9.370020 10.458575 42 1 0 4.745250 8.537402 5.020323 43 1 0 5.057018 6.840067 5.455603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061374 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780622 4.443751 4.555198 0.964812 0.000000 6 N 6.844386 5.183653 5.417739 4.155315 4.673462 7 N 6.499662 5.211786 3.444937 4.008931 4.628675 8 N 5.327645 5.309044 3.604982 2.867283 3.621144 9 N 2.596559 7.624400 4.730261 4.191070 4.235415 10 N 9.324326 14.572513 11.555868 11.686224 11.591435 11 C 7.251182 5.110057 4.642765 4.574249 5.106139 12 C 5.598221 5.280073 4.839556 3.007007 3.667634 13 C 4.273583 5.769325 2.962028 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408634 1.950346 15 C 4.515061 3.609878 2.357350 2.456711 2.515620 16 C 5.021625 2.342412 3.625211 2.776889 2.478477 17 C 6.308377 1.345883 4.084860 4.159593 3.808994 18 C 7.042494 2.369018 3.624460 5.046845 4.811230 19 C 6.698345 3.614244 2.370423 4.869083 4.825962 20 C 5.531783 4.065520 1.370758 3.753574 3.869401 21 C 2.805792 5.808298 2.856882 2.389977 2.684932 22 C 1.767684 6.648089 4.167697 2.855955 2.967692 23 C 1.683940 8.378164 6.582271 4.419306 4.346301 24 C 2.555932 8.518773 6.050614 4.884166 4.850333 25 C 3.983919 9.739918 7.053200 6.339976 6.281830 26 C 4.668498 10.807983 8.402869 7.281489 7.189827 27 C 6.043543 11.980093 9.415935 8.618155 8.518556 28 C 6.746621 12.188971 9.271735 9.107838 9.025410 29 C 6.300378 11.259202 8.072052 8.381724 8.327968 30 C 4.995661 10.007306 6.871798 7.002018 6.964625 31 C 8.168895 13.495459 10.515166 10.530642 10.440652 32 H 8.279961 5.354386 5.189011 5.585651 6.052752 33 H 5.063367 5.665238 5.461221 2.689059 3.346024 34 H 4.731057 2.552091 4.517681 2.432074 1.978185 35 H 8.028241 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194333 3.367951 3.644616 37 H 2.414782 9.142711 7.646037 5.189883 5.071797 38 H 4.376776 10.838675 8.782634 7.122116 7.016978 39 H 6.727283 12.830890 10.437953 9.398328 9.282538 40 H 7.132944 11.617371 8.206396 9.012354 8.971453 41 H 4.948444 9.342724 5.934936 6.573761 6.569015 42 H 4.906928 6.217463 2.327462 3.293060 4.057093 43 H 3.944131 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970966 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799755 14.336608 13 C 3.584748 2.424092 1.438577 4.690169 12.118505 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621743 12.013104 16 C 4.128959 3.707501 3.435530 5.555869 12.865208 17 C 4.739477 4.269673 4.386699 6.596364 13.653337 18 C 5.442746 4.455821 4.869031 6.835578 13.626780 19 C 5.496149 3.992869 4.448829 6.124674 12.862963 20 C 4.920892 3.306763 3.458128 5.023965 12.074676 21 C 5.697209 4.539465 3.750746 2.372510 9.903792 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483336 7.956757 6.840791 2.298984 7.750851 24 C 8.862137 7.982521 7.015906 1.337236 6.839945 25 C 10.280804 9.280531 8.375349 2.432201 5.372172 26 C 11.296738 10.455785 9.466797 3.707313 4.818527 27 C 12.609025 11.668518 10.729083 4.845614 3.498969 28 C 12.992477 11.834469 11.018375 5.045460 2.586909 29 C 12.126352 10.815532 10.102160 4.204043 3.501724 30 C 10.758552 9.499743 8.753988 2.822806 4.819816 31 C 14.394060 13.180927 12.398161 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314732 33 H 2.145550 3.227011 2.126848 6.626835 14.082098 34 H 3.977158 4.111131 3.583503 5.762957 13.094666 35 H 6.245296 5.346591 5.871732 7.753984 14.288319 36 H 6.177095 4.664122 4.143041 2.547604 9.700062 37 H 9.221229 8.864562 7.693170 3.331043 7.686492 38 H 11.161216 10.527295 9.446385 4.062429 5.616076 39 H 13.418409 12.578642 11.588911 5.805577 3.479034 40 H 12.606875 11.148142 10.544996 4.840408 3.483191 41 H 10.143003 8.741462 8.103958 2.459252 5.636616 42 H 4.201460 2.488775 2.046042 4.767823 11.960937 43 H 4.001980 3.235301 2.078205 4.646495 11.917001 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068249 3.706990 3.553291 2.558529 1.394249 17 C 4.464842 4.654804 4.681796 3.822807 2.388312 18 C 4.829430 5.421920 5.065573 4.349001 2.789473 19 C 4.705824 5.310037 4.400141 3.843200 2.413313 20 C 4.257867 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609422 2.504910 1.470089 2.418535 22 C 6.775696 5.522048 3.585309 2.558310 3.597329 23 C 8.810226 7.226374 5.645939 4.717364 5.816124 24 C 8.980096 7.635353 5.698169 4.777196 5.733534 25 C 10.333737 9.060111 7.016696 6.142638 7.003920 26 C 11.459235 10.042829 8.131860 7.273152 8.208382 27 C 12.714984 11.361653 9.365696 8.529210 9.400261 28 C 12.954631 11.784583 9.624470 8.810890 9.551333 29 C 11.976517 10.966116 8.708468 7.909772 8.544230 30 C 10.638504 9.595859 7.369714 6.539948 7.217711 31 C 14.323017 13.191639 10.995855 10.203600 10.903061 32 H 1.077182 3.124939 4.439164 5.192284 4.710314 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270105 3.491406 3.787467 2.786791 2.173575 35 H 5.594878 6.364035 6.135845 5.428994 3.869163 36 H 5.832934 5.199586 2.906645 2.184959 2.662870 37 H 9.652971 7.958315 6.555198 5.661019 6.775027 38 H 11.450499 9.888726 8.170397 7.317120 8.344227 39 H 13.592625 12.154208 10.243045 9.413919 10.328690 40 H 12.348767 11.493765 9.159883 8.402480 8.915606 41 H 9.914931 9.036212 6.734843 5.929258 6.484229 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541750 4.672919 4.970161 4.255709 2.982604 22 C 4.477657 5.648432 6.065567 5.463699 4.270986 23 C 6.409065 7.601727 8.196465 7.757483 6.631765 24 C 6.519624 7.605291 7.969092 7.362834 6.276770 25 C 7.820442 8.817033 9.060648 8.394184 7.386406 26 C 8.935008 9.967862 10.305221 9.708633 8.692773 27 C 10.156697 11.126661 11.373072 10.732991 9.773903 28 C 10.394767 11.263634 11.339569 10.606141 9.728408 29 C 9.460374 10.265138 10.226474 9.421728 8.585556 30 C 8.139182 9.001245 9.030704 8.243694 7.338585 31 C 11.752276 12.573110 12.587741 11.835158 11.010175 32 H 4.711198 4.820896 5.014515 4.970342 4.786033 33 H 4.038455 5.139225 6.064690 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893363 2.680818 37 H 7.262558 8.460762 9.133940 8.766012 7.656203 38 H 8.974787 10.075854 10.551239 10.042965 8.984569 39 H 11.033679 12.027617 12.334355 11.736896 10.766965 40 H 9.877122 10.584395 10.405814 9.537268 8.792073 41 H 7.477817 8.271781 8.187988 7.327410 6.460656 42 H 4.063709 5.011431 5.099785 4.184249 2.939017 43 H 4.395956 5.620864 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719320 3.011774 2.500730 1.397178 27 C 7.205017 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253065 2.785265 29 C 6.454876 5.534887 4.956619 3.746843 2.414286 30 C 5.092364 4.154118 3.784285 2.471717 1.397916 31 C 8.775004 7.728047 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825942 9.944631 11.274392 33 H 4.644020 5.315297 6.714490 7.299644 8.749061 34 H 3.870529 4.583441 6.219689 6.559720 7.924872 35 H 6.000106 7.053452 9.130945 8.871190 9.900859 36 H 1.080614 2.084953 4.448921 3.860596 4.914488 37 H 4.827793 3.478534 1.077196 2.227838 2.931297 38 H 6.191055 4.831546 2.704729 2.735679 2.158688 39 H 8.137435 6.859312 5.045371 4.639825 3.394119 40 H 6.934148 6.174694 5.898709 4.612131 3.394926 41 H 4.461765 3.764196 4.055201 2.659208 2.141463 42 H 2.690031 3.883690 6.084168 5.897230 7.090288 43 H 2.824692 3.557197 5.283775 5.475858 6.797075 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433713 13.669896 13.855807 12.831336 11.510476 33 H 9.619318 10.968808 11.509261 10.800010 9.427963 34 H 8.924517 10.201552 10.579951 9.758802 8.417822 35 H 11.140945 12.162581 12.076052 10.946875 9.806303 36 H 6.237848 7.306338 7.293497 6.203939 4.908268 37 H 2.876027 4.206240 5.250980 5.289532 4.302839 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288246 9.436575 9.547715 8.533196 7.248819 43 H 7.799619 9.052626 9.415957 8.609916 7.284268 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928816 4.153570 0.000000 34 H 11.964318 4.994229 3.572081 0.000000 35 H 13.280462 5.614159 7.027092 4.251232 0.000000 36 H 8.608950 6.639789 5.408614 4.507399 5.821525 37 H 6.581287 10.686171 7.341757 6.964650 10.052447 38 H 4.567735 12.459298 9.360151 8.835095 11.415519 39 H 2.664615 14.568432 11.695920 11.010574 13.124770 40 H 2.667203 13.149468 11.415258 10.275601 11.068297 41 H 4.584696 10.739290 8.978297 7.870160 8.950802 42 H 10.869887 4.577122 3.827890 4.524860 6.133987 43 H 10.791526 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589919 2.204806 0.000000 39 H 8.304155 4.648186 2.447511 0.000000 40 H 6.526452 6.310848 4.945001 4.290606 0.000000 41 H 4.100049 4.783141 4.286676 4.943769 2.473745 42 H 2.673122 7.055219 8.455068 10.365387 8.872114 43 H 3.378780 6.106331 7.748912 9.869355 9.142152 41 42 43 41 H 0.000000 42 H 6.512705 0.000000 43 H 6.771138 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356215 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709258907 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357137002 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= 0.000051 -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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2963 851. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1745. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2963 851. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000546 -0.000000143 -0.000000355 2 9 -0.000001733 0.000001595 0.000000699 3 9 0.000000245 -0.000000021 0.000000080 4 8 -0.000001132 0.000000031 -0.000000419 5 1 -0.000001225 0.000000385 -0.000000161 6 7 -0.000002124 -0.000000227 -0.000000978 7 7 -0.000001109 -0.000000316 -0.000000724 8 7 -0.000001157 -0.000000432 -0.000000800 9 7 0.000000604 -0.000000174 0.000000111 10 7 0.000003292 -0.000000413 0.000000933 11 6 -0.000001653 -0.000000196 -0.000000817 12 6 -0.000001796 -0.000000348 -0.000001019 13 6 -0.000000649 -0.000000519 -0.000000708 14 6 -0.000000652 -0.000000118 -0.000000251 15 6 -0.000000680 0.000000508 0.000000058 16 6 -0.000001223 0.000000793 0.000000209 17 6 -0.000001234 0.000001175 0.000000543 18 6 -0.000000736 0.000001211 0.000000744 19 6 -0.000000193 0.000000725 0.000000649 20 6 -0.000000222 0.000000437 0.000000251 21 6 -0.000000032 -0.000000130 -0.000000083 22 6 0.000000084 -0.000000092 -0.000000142 23 6 0.000000005 -0.000000193 -0.000000134 24 6 0.000000558 -0.000000207 0.000000038 25 6 0.000001188 -0.000000268 0.000000250 26 6 0.000001189 -0.000000317 0.000000162 27 6 0.000001750 -0.000000354 0.000000351 28 6 0.000002274 -0.000000341 0.000000577 29 6 0.000002242 -0.000000277 0.000000653 30 6 0.000001710 -0.000000230 0.000000482 31 6 0.000002834 -0.000000388 0.000000762 32 1 -0.000001767 -0.000000115 -0.000000790 33 1 -0.000001963 -0.000000380 -0.000001088 34 1 -0.000001582 0.000000821 0.000000094 35 1 -0.000000785 0.000001549 0.000001015 36 1 0.000000377 -0.000000123 0.000000034 37 1 -0.000000107 -0.000000232 -0.000000229 38 1 0.000000787 -0.000000368 -0.000000017 39 1 0.000001745 -0.000000430 0.000000311 40 1 0.000002675 -0.000000247 0.000000835 41 1 0.000001690 -0.000000169 0.000000510 42 1 -0.000000243 -0.000000644 -0.000000651 43 1 -0.000000707 -0.000000820 -0.000000984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003292 RMS 0.000000947 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 218 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 DE= 2.27D-11 DEPred=-7.88D-12 R=-2.89D+00 Trust test=-2.89D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-8.29349884D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003715 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 -0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91886 -0.00000 0.00000 0.00000 0.00000 2.91887 R19 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 -0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 -0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 -0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 -0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 -0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 -0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 -0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 -0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 -0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 -0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 -0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 -0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 -0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 -0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13431 D5 -2.85223 0.00000 0.00000 0.00000 0.00000 -2.85223 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09302 D46 -3.03093 0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90182 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08543 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00001 0.00001 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07771 0.00000 0.00000 0.00006 0.00006 -3.07765 D80 0.06457 0.00000 0.00000 0.00006 0.00006 0.06463 D81 0.07530 0.00000 0.00000 0.00006 0.00006 0.07536 D82 -3.06561 0.00000 0.00000 0.00006 0.00006 -3.06555 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00001 0.00001 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 -0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-8.747112D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233962 5.336064 7.763112 2 9 0 -0.209396 7.358293 1.454095 3 9 0 3.029561 10.099841 4.840816 4 8 0 2.783121 5.893664 5.091162 5 1 0 1.838033 5.707576 5.036008 6 7 0 4.851963 6.240104 1.504170 7 7 0 4.808769 8.241227 2.550054 8 7 0 4.710838 7.232896 3.444446 9 7 0 1.916306 7.709221 8.767770 10 7 0 -0.156708 9.187805 15.911229 11 6 0 4.895029 7.593321 1.406768 12 6 0 4.725914 6.052015 2.801497 13 6 0 4.463367 7.507973 4.834624 14 6 0 2.973939 7.286568 5.178663 15 6 0 2.074391 8.054484 4.161650 16 6 0 1.282076 7.344793 3.260259 17 6 0 0.549360 8.050819 2.323634 18 6 0 0.525414 9.443979 2.303927 19 6 0 1.347053 10.131596 3.171365 20 6 0 2.119890 9.440135 4.055791 21 6 0 2.621981 7.813804 6.505053 22 6 0 2.249851 7.098283 7.625129 23 6 0 1.780198 5.496557 9.376802 24 6 0 1.658573 6.838350 9.749277 25 6 0 1.271825 7.320941 11.080666 26 6 0 1.069439 6.441031 12.146923 27 6 0 0.701858 6.917132 13.391370 28 6 0 0.532262 8.290730 13.584713 29 6 0 0.734560 9.179566 12.524837 30 6 0 1.101581 8.693337 11.284909 31 6 0 0.152075 8.786244 14.868943 32 1 0 4.999130 8.114549 0.469856 33 1 0 4.645927 5.110872 3.316839 34 1 0 1.267078 6.266255 3.226283 35 1 0 -0.180075 9.936469 1.642535 36 1 0 2.637969 8.887359 6.627331 37 1 0 1.614045 4.623523 9.985536 38 1 0 1.201975 5.376805 12.016287 39 1 0 0.547094 6.233944 14.213275 40 1 0 0.602706 10.240430 12.678910 41 1 0 1.259810 9.370012 10.458549 42 1 0 4.745252 8.537387 5.020328 43 1 0 5.057006 6.840050 5.455609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061381 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780625 4.443752 4.555198 0.964812 0.000000 6 N 6.844382 5.183648 5.417742 4.155314 4.673461 7 N 6.499660 5.211782 3.444941 4.008931 4.628675 8 N 5.327642 5.309041 3.604984 2.867283 3.621144 9 N 2.596559 7.624408 4.730260 4.191070 4.235417 10 N 9.324324 14.572529 11.555871 11.686223 11.591437 11 C 7.251179 5.110052 4.642769 4.574248 5.106138 12 C 5.598217 5.280069 4.839559 3.007006 3.667633 13 C 4.273580 5.769323 2.962029 2.344149 3.189729 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515063 3.609878 2.357350 2.456711 2.515620 16 C 5.021630 2.342413 3.625211 2.776889 2.478478 17 C 6.308383 1.345883 4.084861 4.159593 3.808995 18 C 7.042500 2.369018 3.624460 5.046846 4.811231 19 C 6.698349 3.614244 2.370423 4.869083 4.825962 20 C 5.531785 4.065521 1.370758 3.753574 3.869401 21 C 2.805792 5.808301 2.856881 2.389977 2.684933 22 C 1.767684 6.648094 4.167697 2.855954 2.967694 23 C 1.683940 8.378175 6.582271 4.419305 4.346304 24 C 2.555932 8.518784 6.050613 4.884166 4.850336 25 C 3.983918 9.739931 7.053200 6.339976 6.281832 26 C 4.668497 10.808022 8.402866 7.281489 7.189840 27 C 6.043542 11.980130 9.415933 8.618155 8.518567 28 C 6.746619 12.188986 9.271737 9.107837 9.025413 29 C 6.300377 11.259193 8.072058 8.381724 8.327961 30 C 4.995660 10.007292 6.871804 7.002017 6.964617 31 C 8.168894 13.495475 10.515169 10.530642 10.440654 32 H 8.279959 5.354380 5.189015 5.585651 6.052752 33 H 5.063361 5.665234 5.461223 2.689058 3.346023 34 H 4.731061 2.552091 4.517681 2.432074 1.978186 35 H 8.028248 2.585220 4.534033 6.084227 5.785495 36 H 3.750322 6.099828 2.194332 3.367951 3.644616 37 H 2.414783 9.142722 7.646036 5.189884 5.071800 38 H 4.376775 10.838734 8.782626 7.122116 7.016999 39 H 6.727282 12.830943 10.437949 9.398328 9.282554 40 H 7.132943 11.617344 8.206406 9.012353 8.971440 41 H 4.948443 9.342685 5.934946 6.573759 6.568997 42 H 4.906925 6.217461 2.327463 3.293061 4.057093 43 H 3.944126 6.634431 3.887768 2.489784 3.438074 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970964 6.878181 6.031093 0.000000 10 N 15.535091 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799753 14.336605 13 C 3.584748 2.424092 1.438577 4.690167 12.118503 14 C 4.257224 3.344781 2.455037 3.765490 11.340353 15 C 4.250774 3.179456 2.853111 4.621746 12.013110 16 C 4.128956 3.707499 3.435528 5.555874 12.865218 17 C 4.739473 4.269670 4.386697 6.596372 13.653351 18 C 5.442743 4.455818 4.869029 6.835586 13.626797 19 C 5.496148 3.992868 4.448829 6.124680 12.862977 20 C 4.920893 3.306765 3.458129 5.023969 12.074684 21 C 5.697208 4.539466 3.750746 2.372510 9.903794 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483332 7.956755 6.840788 2.298984 7.750849 24 C 8.862134 7.982519 7.015902 1.337236 6.839944 25 C 10.280801 9.280530 8.375346 2.432201 5.372172 26 C 11.296727 10.455773 9.466781 3.707312 4.818527 27 C 12.609014 11.668508 10.729069 4.845613 3.498969 28 C 12.992475 11.834469 11.018372 5.045460 2.586909 29 C 12.126358 10.815543 10.102169 4.204045 3.501724 30 C 10.758558 9.499755 8.753998 2.822809 4.819816 31 C 14.394058 13.180928 12.398159 6.441801 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314734 33 H 2.145550 3.227011 2.126848 6.626831 14.082093 34 H 3.977154 4.111128 3.583500 5.762962 13.094674 35 H 6.245291 5.346587 5.871730 7.753994 14.288340 36 H 6.177095 4.664124 4.143041 2.547604 9.700064 37 H 9.221226 8.864561 7.693167 3.331043 7.686487 38 H 11.161196 10.527272 9.446357 4.062425 5.616076 39 H 13.418393 12.578624 11.588889 5.805576 3.479034 40 H 12.606887 11.148161 10.545015 4.840411 3.483190 41 H 10.143016 8.741485 8.103980 2.459257 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960935 43 H 4.001980 3.235300 2.078205 4.646490 11.916995 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541412 1.559871 0.000000 16 C 4.068246 3.706987 3.553290 2.558529 1.394249 17 C 4.464839 4.654801 4.681795 3.822807 2.388312 18 C 4.829427 5.421918 5.065572 4.349001 2.789473 19 C 4.705823 5.310036 4.400140 3.843200 2.413313 20 C 4.257868 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504909 1.470089 2.418537 22 C 6.775696 5.522046 3.585307 2.558310 3.597331 23 C 8.810223 7.226369 5.645934 4.717364 5.816128 24 C 8.980094 7.635349 5.698165 4.777195 5.733538 25 C 10.333736 9.060107 7.016692 6.142638 7.003925 26 C 11.459225 10.042814 8.131841 7.273149 8.208394 27 C 12.714975 11.361639 9.365679 8.529207 9.400273 28 C 12.954631 11.784579 9.624467 8.810891 9.551339 29 C 11.976525 10.966122 8.708480 7.909775 8.544229 30 C 10.638513 9.595866 7.369727 6.539951 7.217708 31 C 14.323018 13.191636 10.995853 10.203600 10.903067 32 H 1.077182 3.124939 4.439164 5.192285 4.710314 33 H 3.142129 1.075976 2.843078 3.315959 3.998919 34 H 4.270101 3.491402 3.787465 2.786791 2.173575 35 H 5.594873 6.364032 6.135843 5.428995 3.869163 36 H 5.832935 5.199586 2.906645 2.184959 2.662871 37 H 9.652969 7.958312 6.555195 5.661019 6.775031 38 H 11.450480 9.888701 8.170364 7.317114 8.344243 39 H 13.592611 12.154189 10.243020 9.413915 10.328706 40 H 12.348782 11.493779 9.159904 8.402485 8.915600 41 H 9.914947 9.036228 6.734872 5.929264 6.484218 42 H 3.737849 3.331765 1.083346 2.174205 2.846757 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541752 4.672922 4.970164 4.255711 2.982606 22 C 4.477661 5.648437 6.065572 5.463703 4.270988 23 C 6.409072 7.601736 8.196474 7.757490 6.631769 24 C 6.519631 7.605301 7.969102 7.362842 6.276774 25 C 7.820450 8.817045 9.060660 8.394193 7.386411 26 C 8.935032 9.967893 10.305252 9.708654 8.692784 27 C 10.156720 11.126692 11.373103 10.733012 9.773914 28 C 10.394776 11.263647 11.339584 10.606153 9.728415 29 C 9.460369 10.265131 10.226469 9.421728 8.585557 30 C 8.139174 9.001234 9.030696 8.243691 7.338584 31 C 11.752286 12.573124 12.587757 11.835171 11.010183 32 H 4.711196 4.820893 5.014512 4.970341 4.786035 33 H 4.038453 5.139222 6.064687 6.009276 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856325 4.844021 3.893365 2.680819 37 H 7.262565 8.460771 9.133949 8.766018 7.656207 38 H 8.974822 10.075901 10.551284 10.042994 8.984583 39 H 11.033710 12.027660 12.334398 11.736925 10.766979 40 H 9.877107 10.584374 10.405796 9.537259 8.792071 41 H 7.477793 8.271749 8.187959 7.327391 6.460648 42 H 4.063708 5.011429 5.099783 4.184247 2.939016 43 H 4.395956 5.620863 6.103185 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547542 1.468014 0.000000 26 C 6.010456 4.719318 3.011773 2.500729 1.397178 27 C 7.205015 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203005 4.253064 2.785264 29 C 6.454879 5.534888 4.956616 3.746843 2.414286 30 C 5.092368 4.154119 3.784283 2.471717 1.397916 31 C 8.775006 7.728047 6.605788 5.681092 4.213312 32 H 6.493450 7.732352 9.825940 9.944630 11.274391 33 H 4.644018 5.315293 6.714484 7.299638 8.749055 34 H 3.870530 4.583445 6.219696 6.559727 7.924880 35 H 6.000109 7.053458 9.130957 8.871202 9.900874 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931295 38 H 6.191048 4.831542 2.704730 2.735677 2.158687 39 H 8.137432 6.859310 5.045370 4.639825 3.394118 40 H 6.934154 6.174696 5.898706 4.612131 3.394926 41 H 4.461773 3.764200 4.055198 2.659209 2.141463 42 H 2.690030 3.883689 6.084164 5.897226 7.090284 43 H 2.824691 3.557194 5.283768 5.475851 6.797067 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433705 13.669889 13.855808 12.831345 11.510485 33 H 9.619301 10.968793 11.509256 10.800014 9.427968 34 H 8.924541 10.201574 10.579959 9.758795 8.417813 35 H 11.140984 12.162620 12.076071 10.946870 9.806293 36 H 6.237844 7.306335 7.293499 6.203945 4.908275 37 H 2.876026 4.206237 5.250975 5.289526 4.302834 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400257 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386308 2.140492 1.079720 42 H 8.288224 9.436556 9.547712 8.533212 7.248836 43 H 7.799589 9.052600 9.415950 8.609929 7.284285 31 32 33 34 35 31 C 0.000000 32 H 15.207854 0.000000 33 H 12.928811 4.153570 0.000000 34 H 11.964327 4.994226 3.572077 0.000000 35 H 13.280482 5.614154 7.027089 4.251233 0.000000 36 H 8.608952 6.639790 5.408614 4.507400 5.821528 37 H 6.581282 10.686170 7.341752 6.964657 10.052458 38 H 4.567735 12.459282 9.360124 8.835131 11.415574 39 H 2.664615 14.568421 11.695898 11.010605 13.124823 40 H 2.667203 13.149483 11.415269 10.275584 11.068275 41 H 4.584696 10.739306 8.978311 7.870135 8.950767 42 H 10.869885 4.577122 3.827890 4.524858 6.133984 43 H 10.791519 5.146400 2.780895 4.434263 7.180136 36 37 38 39 40 36 H 0.000000 37 H 5.523247 0.000000 38 H 6.589910 2.204810 0.000000 39 H 8.304150 4.648185 2.447512 0.000000 40 H 6.526462 6.310841 4.945002 4.290606 0.000000 41 H 4.100061 4.783135 4.286676 4.943769 2.473746 42 H 2.673122 7.055216 8.455030 10.365358 8.872143 43 H 3.378779 6.106326 7.748862 9.869316 9.142180 41 42 43 41 H 0.000000 42 H 6.512742 0.000000 43 H 6.771175 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356220 0.0584773 0.0557155 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708158803 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356036875 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 543. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2914 1277. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1988 754. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000522 -0.000000130 -0.000000292 2 9 -0.000001744 0.000001560 0.000000672 3 9 0.000000293 -0.000000010 0.000000105 4 8 -0.000001162 0.000000044 -0.000000422 5 1 -0.000001233 0.000000356 -0.000000156 6 7 -0.000002101 -0.000000180 -0.000001028 7 7 -0.000001076 -0.000000350 -0.000000700 8 7 -0.000001198 -0.000000411 -0.000000851 9 7 0.000000605 -0.000000161 0.000000082 10 7 0.000003293 -0.000000420 0.000000911 11 6 -0.000001684 -0.000000225 -0.000000839 12 6 -0.000001777 -0.000000328 -0.000000950 13 6 -0.000000669 -0.000000533 -0.000000697 14 6 -0.000000616 0.000000013 -0.000000356 15 6 -0.000000645 0.000000287 0.000000146 16 6 -0.000001161 0.000000814 0.000000254 17 6 -0.000001218 0.000001226 0.000000568 18 6 -0.000000752 0.000001215 0.000000758 19 6 -0.000000285 0.000000862 0.000000541 20 6 -0.000000239 0.000000378 0.000000258 21 6 -0.000000059 -0.000000076 -0.000000109 22 6 0.000000006 -0.000000174 -0.000000054 23 6 0.000000021 -0.000000214 -0.000000215 24 6 0.000000640 -0.000000212 0.000000053 25 6 0.000001152 -0.000000245 0.000000217 26 6 0.000001183 -0.000000349 0.000000182 27 6 0.000001707 -0.000000393 0.000000355 28 6 0.000002270 -0.000000345 0.000000600 29 6 0.000002284 -0.000000249 0.000000649 30 6 0.000001722 -0.000000224 0.000000459 31 6 0.000002835 -0.000000372 0.000000794 32 1 -0.000001770 -0.000000117 -0.000000786 33 1 -0.000001959 -0.000000382 -0.000001095 34 1 -0.000001583 0.000000820 0.000000091 35 1 -0.000000762 0.000001536 0.000001047 36 1 0.000000364 -0.000000134 0.000000034 37 1 -0.000000111 -0.000000219 -0.000000253 38 1 0.000000753 -0.000000350 -0.000000005 39 1 0.000001732 -0.000000431 0.000000299 40 1 0.000002690 -0.000000234 0.000000838 41 1 0.000001715 -0.000000168 0.000000528 42 1 -0.000000236 -0.000000657 -0.000000657 43 1 -0.000000703 -0.000000817 -0.000000976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003293 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000020 Search for a local minimum. Step number 219 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 DE= -4.55D-12 DEPred=-8.75D-12 R= 5.20D-01 Trust test= 5.20D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-9.36492150D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003927 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91887 -0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 -0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 -0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 -0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 -0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 -0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 -0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 -0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00001 0.00001 3.13432 D5 -2.85223 -0.00000 0.00000 -0.00000 -0.00000 -2.85223 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09302 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90182 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08543 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00001 -0.00001 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07765 -0.00000 0.00000 -0.00006 -0.00006 -3.07771 D80 0.06463 -0.00000 0.00000 -0.00006 -0.00006 0.06456 D81 0.07536 -0.00000 0.00000 -0.00006 -0.00006 0.07530 D82 -3.06555 -0.00000 0.00000 -0.00006 -0.00006 -3.06562 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00001 -0.00001 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 0.00000 0.00000 0.00001 0.00001 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-9.795453D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233984 5.336064 7.763116 2 9 0 -0.209406 7.358263 1.454110 3 9 0 3.029545 10.099841 4.840811 4 8 0 2.783140 5.893664 5.091164 5 1 0 1.838053 5.707567 5.036014 6 7 0 4.851969 6.240119 1.504166 7 7 0 4.808759 8.241242 2.550048 8 7 0 4.710840 7.232911 3.444441 9 7 0 1.916312 7.709220 8.767770 10 7 0 -0.156719 9.187811 15.911222 11 6 0 4.895022 7.593336 1.406762 12 6 0 4.725925 6.052030 2.801493 13 6 0 4.463372 7.507987 4.834620 14 6 0 2.973947 7.286569 5.178664 15 6 0 2.074388 8.054476 4.161653 16 6 0 1.282075 7.344777 3.260266 17 6 0 0.549349 8.050797 2.323645 18 6 0 0.525391 9.443956 2.303936 19 6 0 1.347029 10.131581 3.171369 20 6 0 2.119876 9.440128 4.055791 21 6 0 2.621987 7.813804 6.505054 22 6 0 2.249861 7.098282 7.625131 23 6 0 1.780216 5.496556 9.376805 24 6 0 1.658580 6.838349 9.749278 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069372 6.441027 12.146905 27 6 0 0.701787 6.917129 13.391350 28 6 0 0.532257 8.290733 13.584709 29 6 0 0.734625 9.179574 12.524851 30 6 0 1.101649 8.693343 11.284923 31 6 0 0.152067 8.786249 14.868937 32 1 0 4.999115 8.114565 0.469849 33 1 0 4.645949 5.110886 3.316836 34 1 0 1.267085 6.266240 3.226292 35 1 0 -0.180106 9.936440 1.642548 36 1 0 2.637967 8.887360 6.627330 37 1 0 1.614072 4.623521 9.985539 38 1 0 1.201850 5.376795 12.016257 39 1 0 0.546967 6.233938 14.213242 40 1 0 0.602823 10.240442 12.678935 41 1 0 1.259931 9.370021 10.458576 42 1 0 4.745249 8.537403 5.020323 43 1 0 5.057018 6.840068 5.455603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061374 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780622 4.443751 4.555198 0.964812 0.000000 6 N 6.844386 5.183653 5.417739 4.155315 4.673462 7 N 6.499662 5.211786 3.444937 4.008931 4.628675 8 N 5.327645 5.309044 3.604982 2.867283 3.621144 9 N 2.596559 7.624400 4.730261 4.191070 4.235415 10 N 9.324326 14.572512 11.555868 11.686224 11.591435 11 C 7.251182 5.110057 4.642765 4.574249 5.106138 12 C 5.598221 5.280074 4.839556 3.007007 3.667634 13 C 4.273583 5.769325 2.962028 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408634 1.950346 15 C 4.515061 3.609878 2.357350 2.456711 2.515620 16 C 5.021625 2.342412 3.625211 2.776889 2.478477 17 C 6.308377 1.345883 4.084860 4.159592 3.808994 18 C 7.042494 2.369018 3.624460 5.046845 4.811230 19 C 6.698345 3.614244 2.370423 4.869083 4.825962 20 C 5.531783 4.065520 1.370758 3.753574 3.869401 21 C 2.805792 5.808298 2.856882 2.389977 2.684932 22 C 1.767684 6.648088 4.167697 2.855955 2.967692 23 C 1.683940 8.378164 6.582271 4.419306 4.346301 24 C 2.555932 8.518773 6.050613 4.884166 4.850333 25 C 3.983919 9.739918 7.053200 6.339976 6.281830 26 C 4.668498 10.807981 8.402869 7.281489 7.189826 27 C 6.043543 11.980091 9.415935 8.618155 8.518555 28 C 6.746621 12.188970 9.271735 9.107838 9.025410 29 C 6.300378 11.259203 8.072051 8.381724 8.327968 30 C 4.995661 10.007307 6.871798 7.002018 6.964626 31 C 8.168895 13.495458 10.515166 10.530642 10.440652 32 H 8.279961 5.354386 5.189011 5.585651 6.052752 33 H 5.063367 5.665238 5.461221 2.689059 3.346024 34 H 4.731057 2.552091 4.517681 2.432074 1.978185 35 H 8.028240 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142711 7.646037 5.189883 5.071797 38 H 4.376776 10.838672 8.782634 7.122116 7.016977 39 H 6.727283 12.830887 10.437953 9.398327 9.282537 40 H 7.132944 11.617374 8.206396 9.012354 8.971454 41 H 4.948444 9.342726 5.934935 6.573761 6.569016 42 H 4.906928 6.217463 2.327462 3.293060 4.057093 43 H 3.944131 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970966 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799755 14.336608 13 C 3.584748 2.424092 1.438577 4.690169 12.118505 14 C 4.257225 3.344781 2.455037 3.765490 11.340352 15 C 4.250775 3.179456 2.853111 4.621743 12.013103 16 C 4.128959 3.707501 3.435530 5.555868 12.865208 17 C 4.739477 4.269673 4.386699 6.596364 13.653336 18 C 5.442746 4.455821 4.869031 6.835578 13.626780 19 C 5.496149 3.992869 4.448830 6.124673 12.862963 20 C 4.920892 3.306763 3.458128 5.023965 12.074676 21 C 5.697209 4.539465 3.750746 2.372510 9.903792 22 C 6.706238 5.797480 4.853113 1.337956 8.877898 23 C 8.483336 7.956757 6.840791 2.298984 7.750851 24 C 8.862137 7.982521 7.015906 1.337236 6.839945 25 C 10.280804 9.280531 8.375349 2.432201 5.372172 26 C 11.296739 10.455786 9.466798 3.707313 4.818527 27 C 12.609025 11.668519 10.729084 4.845614 3.498969 28 C 12.992477 11.834469 11.018375 5.045460 2.586909 29 C 12.126352 10.815532 10.102159 4.204043 3.501724 30 C 10.758551 9.499743 8.753987 2.822806 4.819816 31 C 14.394060 13.180927 12.398161 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314732 33 H 2.145550 3.227011 2.126848 6.626835 14.082098 34 H 3.977159 4.111131 3.583503 5.762957 13.094665 35 H 6.245296 5.346591 5.871733 7.753984 14.288319 36 H 6.177095 4.664122 4.143041 2.547604 9.700061 37 H 9.221229 8.864562 7.693170 3.331043 7.686493 38 H 11.161217 10.527296 9.446386 4.062429 5.616076 39 H 13.418409 12.578642 11.588912 5.805577 3.479034 40 H 12.606875 11.148141 10.544995 4.840407 3.483191 41 H 10.143002 8.741461 8.103956 2.459252 5.636616 42 H 4.201460 2.488775 2.046042 4.767823 11.960937 43 H 4.001980 3.235301 2.078205 4.646495 11.917001 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068249 3.706990 3.553291 2.558529 1.394249 17 C 4.464842 4.654804 4.681796 3.822807 2.388312 18 C 4.829430 5.421920 5.065573 4.349001 2.789473 19 C 4.705824 5.310037 4.400141 3.843200 2.413313 20 C 4.257867 4.454657 3.135557 2.574508 1.390433 21 C 5.586401 4.609422 2.504910 1.470089 2.418535 22 C 6.775696 5.522048 3.585309 2.558310 3.597329 23 C 8.810226 7.226374 5.645939 4.717364 5.816124 24 C 8.980096 7.635353 5.698169 4.777196 5.733534 25 C 10.333737 9.060111 7.016696 6.142638 7.003920 26 C 11.459236 10.042830 8.131861 7.273152 8.208381 27 C 12.714984 11.361653 9.365697 8.529210 9.400261 28 C 12.954631 11.784583 9.624470 8.810890 9.551333 29 C 11.976516 10.966116 8.708468 7.909772 8.544231 30 C 10.638504 9.595859 7.369713 6.539948 7.217711 31 C 14.323017 13.191639 10.995855 10.203599 10.903061 32 H 1.077182 3.124939 4.439164 5.192284 4.710314 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270105 3.491406 3.787467 2.786791 2.173575 35 H 5.594878 6.364035 6.135845 5.428994 3.869163 36 H 5.832934 5.199586 2.906645 2.184959 2.662870 37 H 9.652971 7.958315 6.555198 5.661019 6.775027 38 H 11.450500 9.888727 8.170399 7.317120 8.344226 39 H 13.592626 12.154209 10.243046 9.413919 10.328689 40 H 12.348766 11.493765 9.159882 8.402479 8.915606 41 H 9.914930 9.036211 6.734842 5.929258 6.484230 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541750 4.672919 4.970161 4.255709 2.982604 22 C 4.477657 5.648432 6.065567 5.463699 4.270986 23 C 6.409064 7.601726 8.196464 7.757483 6.631765 24 C 6.519624 7.605291 7.969092 7.362834 6.276770 25 C 7.820441 8.817033 9.060648 8.394183 7.386406 26 C 8.935007 9.967860 10.305219 9.708632 8.692772 27 C 10.156696 11.126660 11.373071 10.732989 9.773902 28 C 10.394767 11.263633 11.339569 10.606141 9.728408 29 C 9.460375 10.265139 10.226474 9.421729 8.585556 30 C 8.139183 9.001246 9.030705 8.243695 7.338585 31 C 11.752276 12.573110 12.587741 11.835158 11.010175 32 H 4.711198 4.820896 5.014515 4.970342 4.786033 33 H 4.038455 5.139225 6.064690 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893363 2.680818 37 H 7.262558 8.460761 9.133940 8.766011 7.656203 38 H 8.974785 10.075852 10.551236 10.042964 8.984568 39 H 11.033677 12.027615 12.334353 11.736894 10.766964 40 H 9.877124 10.584396 10.405815 9.537269 8.792074 41 H 7.477818 8.271783 8.187990 7.327411 6.460656 42 H 4.063709 5.011431 5.099785 4.184249 2.939017 43 H 4.395956 5.620864 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719320 3.011774 2.500730 1.397178 27 C 7.205018 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253065 2.785265 29 C 6.454875 5.534887 4.956619 3.746843 2.414286 30 C 5.092364 4.154117 3.784285 2.471717 1.397916 31 C 8.775004 7.728047 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825942 9.944631 11.274392 33 H 4.644020 5.315297 6.714490 7.299644 8.749061 34 H 3.870529 4.583441 6.219689 6.559720 7.924872 35 H 6.000105 7.053451 9.130945 8.871189 9.900858 36 H 1.080614 2.084953 4.448921 3.860596 4.914488 37 H 4.827792 3.478534 1.077196 2.227838 2.931298 38 H 6.191056 4.831546 2.704729 2.735679 2.158688 39 H 8.137436 6.859312 5.045371 4.639825 3.394119 40 H 6.934148 6.174693 5.898709 4.612131 3.394926 41 H 4.461765 3.764196 4.055201 2.659208 2.141463 42 H 2.690031 3.883690 6.084168 5.897230 7.090288 43 H 2.824692 3.557197 5.283775 5.475858 6.797075 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433714 13.669896 13.855807 12.831336 11.510476 33 H 9.619319 10.968808 11.509261 10.800009 9.427962 34 H 8.924516 10.201551 10.579951 9.758803 8.417823 35 H 11.140944 12.162579 12.076052 10.946876 9.806304 36 H 6.237848 7.306338 7.293497 6.203938 4.908268 37 H 2.876027 4.206240 5.250980 5.289532 4.302839 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288247 9.436576 9.547715 8.533196 7.248818 43 H 7.799621 9.052627 9.415957 8.609915 7.284267 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928817 4.153570 0.000000 34 H 11.964318 4.994229 3.572081 0.000000 35 H 13.280461 5.614159 7.027092 4.251232 0.000000 36 H 8.608950 6.639789 5.408614 4.507399 5.821525 37 H 6.581287 10.686171 7.341757 6.964650 10.052446 38 H 4.567735 12.459299 9.360152 8.835093 11.415516 39 H 2.664615 14.568433 11.695921 11.010572 13.124767 40 H 2.667203 13.149468 11.415257 10.275602 11.068299 41 H 4.584696 10.739289 8.978296 7.870162 8.950804 42 H 10.869887 4.577122 3.827890 4.524860 6.133987 43 H 10.791526 5.146400 2.780894 4.434264 7.180138 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589919 2.204805 0.000000 39 H 8.304155 4.648186 2.447511 0.000000 40 H 6.526451 6.310849 4.945001 4.290606 0.000000 41 H 4.100048 4.783141 4.286676 4.943769 2.473745 42 H 2.673122 7.055219 8.455070 10.365389 8.872112 43 H 3.378780 6.106331 7.748914 9.869357 9.142151 41 42 43 41 H 0.000000 42 H 6.512703 0.000000 43 H 6.771135 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356215 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709348252 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357226348 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2492. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2004 739. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2492. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1692 219. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 A.U. after 5 cycles NFock= 5 Conv=0.95D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000546 -0.000000148 -0.000000365 2 9 -0.000001731 0.000001597 0.000000699 3 9 0.000000219 -0.000000032 0.000000059 4 8 -0.000001133 0.000000020 -0.000000417 5 1 -0.000001227 0.000000385 -0.000000161 6 7 -0.000002128 -0.000000230 -0.000000975 7 7 -0.000001110 -0.000000317 -0.000000724 8 7 -0.000001153 -0.000000433 -0.000000794 9 7 0.000000603 -0.000000174 0.000000112 10 7 0.000003292 -0.000000412 0.000000933 11 6 -0.000001650 -0.000000191 -0.000000818 12 6 -0.000001795 -0.000000349 -0.000001021 13 6 -0.000000644 -0.000000516 -0.000000718 14 6 -0.000000648 -0.000000119 -0.000000220 15 6 -0.000000687 0.000000535 0.000000045 16 6 -0.000001230 0.000000796 0.000000210 17 6 -0.000001239 0.000001167 0.000000538 18 6 -0.000000736 0.000001208 0.000000745 19 6 -0.000000187 0.000000723 0.000000659 20 6 -0.000000198 0.000000447 0.000000262 21 6 -0.000000029 -0.000000133 -0.000000101 22 6 0.000000087 -0.000000092 -0.000000142 23 6 0.000000004 -0.000000189 -0.000000127 24 6 0.000000554 -0.000000208 0.000000045 25 6 0.000001190 -0.000000270 0.000000250 26 6 0.000001188 -0.000000313 0.000000165 27 6 0.000001754 -0.000000357 0.000000347 28 6 0.000002275 -0.000000337 0.000000576 29 6 0.000002241 -0.000000280 0.000000648 30 6 0.000001709 -0.000000230 0.000000488 31 6 0.000002832 -0.000000387 0.000000764 32 1 -0.000001766 -0.000000114 -0.000000791 33 1 -0.000001963 -0.000000381 -0.000001088 34 1 -0.000001582 0.000000817 0.000000090 35 1 -0.000000784 0.000001553 0.000001015 36 1 0.000000379 -0.000000123 0.000000032 37 1 -0.000000109 -0.000000236 -0.000000225 38 1 0.000000789 -0.000000370 -0.000000017 39 1 0.000001745 -0.000000431 0.000000312 40 1 0.000002674 -0.000000246 0.000000836 41 1 0.000001689 -0.000000168 0.000000508 42 1 -0.000000242 -0.000000642 -0.000000649 43 1 -0.000000707 -0.000000820 -0.000000986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003292 RMS 0.000000947 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 0.000000021 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= 9.09D-12 DEPred=-9.80D-12 R=-9.28D-01 Trust test=-9.28D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-1.05638657D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004182 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 -0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91886 0.00000 0.00000 0.00000 0.00000 2.91887 R19 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 -0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 -0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 -0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 -0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 -0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 -0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 -0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 -0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 -0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 -0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 -0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 -0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00001 -0.00001 3.13431 D5 -2.85223 0.00000 0.00000 -0.00000 -0.00000 -2.85223 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09302 D46 -3.03093 0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90182 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08543 D59 3.13766 -0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00001 0.00001 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07771 0.00000 0.00000 0.00007 0.00007 -3.07764 D80 0.06456 0.00000 0.00000 0.00007 0.00007 0.06463 D81 0.07530 0.00000 0.00000 0.00007 0.00007 0.07537 D82 -3.06562 0.00000 0.00000 0.00007 0.00007 -3.06555 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00001 0.00001 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00001 0.00001 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 -0.00000 0.00000 -0.00001 -0.00001 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000255 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.111279D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233960 5.336064 7.763112 2 9 0 -0.209395 7.358295 1.454095 3 9 0 3.029562 10.099840 4.840817 4 8 0 2.783119 5.893664 5.091162 5 1 0 1.838032 5.707576 5.036008 6 7 0 4.851962 6.240103 1.504170 7 7 0 4.808769 8.241226 2.550054 8 7 0 4.710838 7.232895 3.444446 9 7 0 1.916306 7.709221 8.767770 10 7 0 -0.156707 9.187805 15.911229 11 6 0 4.895029 7.593320 1.406768 12 6 0 4.725913 6.052014 2.801497 13 6 0 4.463367 7.507972 4.834624 14 6 0 2.973939 7.286568 5.178663 15 6 0 2.074391 8.054484 4.161650 16 6 0 1.282076 7.344794 3.260259 17 6 0 0.549361 8.050821 2.323634 18 6 0 0.525416 9.443980 2.303926 19 6 0 1.347055 10.131597 3.171365 20 6 0 2.119891 9.440135 4.055791 21 6 0 2.621981 7.813804 6.505053 22 6 0 2.249850 7.098283 7.625129 23 6 0 1.780197 5.496557 9.376802 24 6 0 1.658572 6.838350 9.749277 25 6 0 1.271825 7.320941 11.080666 26 6 0 1.069444 6.441032 12.146924 27 6 0 0.701863 6.917132 13.391371 28 6 0 0.532262 8.290730 13.584713 29 6 0 0.734555 9.179566 12.524837 30 6 0 1.101577 8.693337 11.284908 31 6 0 0.152076 8.786244 14.868943 32 1 0 4.999130 8.114548 0.469856 33 1 0 4.645926 5.110871 3.316839 34 1 0 1.267077 6.266256 3.226282 35 1 0 -0.180073 9.936471 1.642535 36 1 0 2.637969 8.887359 6.627331 37 1 0 1.614043 4.623523 9.985535 38 1 0 1.201983 5.376806 12.016289 39 1 0 0.547102 6.233945 14.213277 40 1 0 0.602699 10.240430 12.678908 41 1 0 1.259802 9.370011 10.458547 42 1 0 4.745253 8.537386 5.020329 43 1 0 5.057006 6.840048 5.455609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061381 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780625 4.443752 4.555198 0.964812 0.000000 6 N 6.844382 5.183647 5.417742 4.155314 4.673461 7 N 6.499660 5.211782 3.444941 4.008931 4.628675 8 N 5.327642 5.309041 3.604985 2.867283 3.621144 9 N 2.596559 7.624409 4.730260 4.191070 4.235417 10 N 9.324324 14.572530 11.555871 11.686223 11.591437 11 C 7.251179 5.110052 4.642769 4.574248 5.106138 12 C 5.598217 5.280069 4.839559 3.007006 3.667633 13 C 4.273580 5.769323 2.962029 2.344149 3.189729 14 C 3.321356 4.900120 2.834032 1.408633 1.950346 15 C 4.515064 3.609878 2.357350 2.456711 2.515620 16 C 5.021630 2.342413 3.625211 2.776889 2.478478 17 C 6.308383 1.345883 4.084861 4.159593 3.808995 18 C 7.042500 2.369018 3.624460 5.046846 4.811231 19 C 6.698349 3.614244 2.370423 4.869083 4.825962 20 C 5.531785 4.065521 1.370758 3.753574 3.869401 21 C 2.805792 5.808301 2.856881 2.389977 2.684933 22 C 1.767684 6.648095 4.167697 2.855954 2.967694 23 C 1.683940 8.378176 6.582271 4.419305 4.346305 24 C 2.555932 8.518785 6.050613 4.884166 4.850336 25 C 3.983918 9.739932 7.053200 6.339976 6.281833 26 C 4.668497 10.808025 8.402865 7.281489 7.189841 27 C 6.043542 11.980133 9.415933 8.618155 8.518567 28 C 6.746619 12.188987 9.271737 9.107837 9.025413 29 C 6.300377 11.259192 8.072058 8.381724 8.327960 30 C 4.995660 10.007291 6.871804 7.002017 6.964616 31 C 8.168894 13.495475 10.515169 10.530642 10.440654 32 H 8.279959 5.354380 5.189016 5.585651 6.052752 33 H 5.063361 5.665234 5.461223 2.689058 3.346023 34 H 4.731062 2.552091 4.517681 2.432074 1.978186 35 H 8.028248 2.585220 4.534033 6.084227 5.785495 36 H 3.750322 6.099828 2.194332 3.367951 3.644616 37 H 2.414783 9.142723 7.646036 5.189884 5.071801 38 H 4.376774 10.838738 8.782625 7.122115 7.017000 39 H 6.727281 12.830947 10.437949 9.398328 9.282555 40 H 7.132943 11.617342 8.206407 9.012353 8.971440 41 H 4.948443 9.342682 5.934947 6.573759 6.568996 42 H 4.906925 6.217461 2.327463 3.293061 4.057093 43 H 3.944125 6.634431 3.887768 2.489784 3.438074 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970964 6.878181 6.031092 0.000000 10 N 15.535091 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799753 14.336605 13 C 3.584748 2.424092 1.438577 4.690166 12.118503 14 C 4.257224 3.344781 2.455037 3.765490 11.340354 15 C 4.250774 3.179456 2.853111 4.621746 12.013110 16 C 4.128956 3.707499 3.435528 5.555875 12.865219 17 C 4.739472 4.269670 4.386697 6.596372 13.653352 18 C 5.442742 4.455818 4.869029 6.835587 13.626798 19 C 5.496147 3.992868 4.448829 6.124680 12.862977 20 C 4.920893 3.306765 3.458129 5.023969 12.074684 21 C 5.697208 4.539466 3.750746 2.372510 9.903794 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483332 7.956754 6.840787 2.298984 7.750848 24 C 8.862134 7.982519 7.015902 1.337235 6.839944 25 C 10.280800 9.280530 8.375346 2.432201 5.372172 26 C 11.296726 10.455772 9.466780 3.707312 4.818527 27 C 12.609014 11.668507 10.729068 4.845612 3.498969 28 C 12.992474 11.834469 11.018372 5.045460 2.586909 29 C 12.126358 10.815544 10.102170 4.204045 3.501724 30 C 10.758558 9.499755 8.753999 2.822809 4.819816 31 C 14.394058 13.180928 12.398159 6.441801 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314734 33 H 2.145550 3.227011 2.126848 6.626831 14.082092 34 H 3.977154 4.111128 3.583500 5.762963 13.094674 35 H 6.245291 5.346587 5.871730 7.753995 14.288341 36 H 6.177095 4.664124 4.143041 2.547604 9.700064 37 H 9.221226 8.864561 7.693167 3.331043 7.686486 38 H 11.161195 10.527270 9.446355 4.062425 5.616076 39 H 13.418393 12.578623 11.588888 5.805575 3.479034 40 H 12.606888 11.148163 10.545016 4.840411 3.483190 41 H 10.143017 8.741486 8.103982 2.459257 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960935 43 H 4.001980 3.235300 2.078205 4.646490 11.916995 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590330 2.541412 1.559871 0.000000 16 C 4.068246 3.706987 3.553290 2.558529 1.394249 17 C 4.464839 4.654801 4.681795 3.822807 2.388312 18 C 4.829427 5.421917 5.065572 4.349001 2.789473 19 C 4.705823 5.310036 4.400140 3.843200 2.413313 20 C 4.257868 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504909 1.470089 2.418537 22 C 6.775695 5.522046 3.585307 2.558310 3.597332 23 C 8.810223 7.226369 5.645934 4.717364 5.816128 24 C 8.980094 7.635348 5.698165 4.777195 5.733538 25 C 10.333736 9.060107 7.016692 6.142638 7.003925 26 C 11.459224 10.042813 8.131839 7.273148 8.208395 27 C 12.714975 11.361639 9.365678 8.529207 9.400274 28 C 12.954631 11.784579 9.624467 8.810891 9.551340 29 C 11.976526 10.966123 8.708480 7.909775 8.544229 30 C 10.638513 9.595867 7.369728 6.539951 7.217707 31 C 14.323018 13.191636 10.995853 10.203600 10.903068 32 H 1.077182 3.124939 4.439164 5.192285 4.710314 33 H 3.142129 1.075976 2.843078 3.315959 3.998919 34 H 4.270101 3.491401 3.787465 2.786791 2.173575 35 H 5.594873 6.364031 6.135843 5.428995 3.869163 36 H 5.832935 5.199586 2.906645 2.184959 2.662871 37 H 9.652969 7.958312 6.555195 5.661019 6.775032 38 H 11.450479 9.888699 8.170362 7.317113 8.344244 39 H 13.592610 12.154188 10.243018 9.413915 10.328707 40 H 12.348783 11.493780 9.159906 8.402485 8.915600 41 H 9.914949 9.036229 6.734874 5.929264 6.484217 42 H 3.737849 3.331765 1.083346 2.174205 2.846757 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541752 4.672922 4.970164 4.255711 2.982606 22 C 4.477661 5.648438 6.065573 5.463703 4.270988 23 C 6.409072 7.601737 8.196474 7.757490 6.631769 24 C 6.519631 7.605301 7.969103 7.362842 6.276774 25 C 7.820450 8.817045 9.060661 8.394193 7.386411 26 C 8.935033 9.967895 10.305254 9.708656 8.692784 27 C 10.156721 11.126694 11.373105 10.733014 9.773915 28 C 10.394776 11.263648 11.339585 10.606154 9.728415 29 C 9.460369 10.265130 10.226469 9.421727 8.585557 30 C 8.139174 9.001233 9.030695 8.243690 7.338584 31 C 11.752286 12.573125 12.587758 11.835171 11.010183 32 H 4.711196 4.820892 5.014512 4.970341 4.786035 33 H 4.038452 5.139222 6.064687 6.009276 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856325 4.844021 3.893365 2.680819 37 H 7.262566 8.460771 9.133950 8.766018 7.656207 38 H 8.974824 10.075904 10.551286 10.042996 8.984583 39 H 11.033712 12.027663 12.334401 11.736926 10.766980 40 H 9.877106 10.584372 10.405794 9.537258 8.792070 41 H 7.477791 8.271747 8.187956 7.327390 6.460647 42 H 4.063708 5.011429 5.099783 4.184247 2.939016 43 H 4.395956 5.620863 6.103185 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547542 1.468014 0.000000 26 C 6.010456 4.719318 3.011773 2.500729 1.397178 27 C 7.205015 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203005 4.253064 2.785264 29 C 6.454880 5.534888 4.956616 3.746843 2.414286 30 C 5.092369 4.154120 3.784283 2.471717 1.397916 31 C 8.775006 7.728047 6.605788 5.681092 4.213312 32 H 6.493450 7.732352 9.825940 9.944630 11.274391 33 H 4.644018 5.315293 6.714484 7.299638 8.749055 34 H 3.870531 4.583445 6.219696 6.559727 7.924880 35 H 6.000109 7.053458 9.130957 8.871203 9.900875 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931294 38 H 6.191048 4.831542 2.704730 2.735677 2.158687 39 H 8.137432 6.859310 5.045370 4.639825 3.394118 40 H 6.934155 6.174696 5.898706 4.612131 3.394926 41 H 4.461774 3.764200 4.055198 2.659209 2.141463 42 H 2.690030 3.883689 6.084164 5.897226 7.090284 43 H 2.824691 3.557193 5.283767 5.475850 6.797067 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433705 13.669889 13.855809 12.831345 11.510485 33 H 9.619300 10.968792 11.509255 10.800014 9.427968 34 H 8.924542 10.201575 10.579959 9.758794 8.417812 35 H 11.140986 12.162622 12.076072 10.946869 9.806292 36 H 6.237843 7.306335 7.293499 6.203945 4.908275 37 H 2.876026 4.206237 5.250975 5.289525 4.302833 38 H 1.080374 2.124517 3.376305 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400257 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386308 2.140492 1.079720 42 H 8.288222 9.436555 9.547712 8.533213 7.248838 43 H 7.799587 9.052598 9.415950 8.609930 7.284286 31 32 33 34 35 31 C 0.000000 32 H 15.207854 0.000000 33 H 12.928811 4.153570 0.000000 34 H 11.964327 4.994226 3.572076 0.000000 35 H 13.280483 5.614154 7.027088 4.251233 0.000000 36 H 8.608952 6.639791 5.408614 4.507400 5.821528 37 H 6.581281 10.686170 7.341752 6.964658 10.052459 38 H 4.567735 12.459281 9.360122 8.835134 11.415578 39 H 2.664615 14.568420 11.695897 11.010607 13.124826 40 H 2.667203 13.149484 11.415270 10.275582 11.068273 41 H 4.584696 10.739307 8.978312 7.870133 8.950765 42 H 10.869885 4.577122 3.827890 4.524858 6.133984 43 H 10.791519 5.146400 2.780895 4.434263 7.180136 36 37 38 39 40 36 H 0.000000 37 H 5.523247 0.000000 38 H 6.589909 2.204811 0.000000 39 H 8.304150 4.648185 2.447512 0.000000 40 H 6.526462 6.310841 4.945002 4.290606 0.000000 41 H 4.100062 4.783134 4.286676 4.943769 2.473746 42 H 2.673122 7.055216 8.455027 10.365356 8.872145 43 H 3.378779 6.106325 7.748858 9.869314 9.142182 41 42 43 41 H 0.000000 42 H 6.512745 0.000000 43 H 6.771178 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356220 0.0584773 0.0557155 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708073616 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7355951687 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1265. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3336 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2767. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1987 721. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000520 -0.000000134 -0.000000290 2 9 -0.000001740 0.000001564 0.000000677 3 9 0.000000299 -0.000000007 0.000000108 4 8 -0.000001163 0.000000044 -0.000000424 5 1 -0.000001233 0.000000355 -0.000000156 6 7 -0.000002098 -0.000000180 -0.000001027 7 7 -0.000001076 -0.000000350 -0.000000702 8 7 -0.000001199 -0.000000410 -0.000000852 9 7 0.000000609 -0.000000160 0.000000072 10 7 0.000003293 -0.000000421 0.000000909 11 6 -0.000001686 -0.000000226 -0.000000838 12 6 -0.000001779 -0.000000328 -0.000000952 13 6 -0.000000674 -0.000000534 -0.000000697 14 6 -0.000000615 0.000000027 -0.000000363 15 6 -0.000000649 0.000000265 0.000000142 16 6 -0.000001154 0.000000827 0.000000258 17 6 -0.000001215 0.000001225 0.000000571 18 6 -0.000000755 0.000001203 0.000000755 19 6 -0.000000296 0.000000880 0.000000527 20 6 -0.000000238 0.000000360 0.000000268 21 6 -0.000000060 -0.000000076 -0.000000112 22 6 -0.000000000 -0.000000167 -0.000000044 23 6 0.000000021 -0.000000218 -0.000000215 24 6 0.000000643 -0.000000214 0.000000054 25 6 0.000001150 -0.000000245 0.000000218 26 6 0.000001182 -0.000000351 0.000000182 27 6 0.000001704 -0.000000395 0.000000355 28 6 0.000002269 -0.000000345 0.000000603 29 6 0.000002286 -0.000000247 0.000000651 30 6 0.000001723 -0.000000223 0.000000457 31 6 0.000002835 -0.000000372 0.000000794 32 1 -0.000001770 -0.000000118 -0.000000785 33 1 -0.000001959 -0.000000381 -0.000001096 34 1 -0.000001582 0.000000822 0.000000092 35 1 -0.000000760 0.000001536 0.000001050 36 1 0.000000363 -0.000000133 0.000000035 37 1 -0.000000110 -0.000000218 -0.000000255 38 1 0.000000751 -0.000000350 -0.000000005 39 1 0.000001731 -0.000000431 0.000000298 40 1 0.000002691 -0.000000234 0.000000838 41 1 0.000001717 -0.000000168 0.000000529 42 1 -0.000000236 -0.000000657 -0.000000657 43 1 -0.000000702 -0.000000818 -0.000000974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003293 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000100 RMS 0.000000023 Search for a local minimum. Step number 221 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= 2.68D-11 DEPred=-1.11D-11 R=-2.41D+00 Trust test=-2.41D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-1.20788042D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 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 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91887 -0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 -0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 -0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 -0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 -0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 -0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 -0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 -0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 -0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00001 0.00001 3.13432 D5 -2.85223 -0.00000 0.00000 -0.00000 -0.00000 -2.85223 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09302 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90182 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08543 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00001 -0.00001 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00001 -0.00001 0.00169 D79 -3.07764 -0.00000 0.00000 -0.00007 -0.00007 -3.07771 D80 0.06463 -0.00000 0.00000 -0.00007 -0.00007 0.06456 D81 0.07537 -0.00000 0.00000 -0.00007 -0.00007 0.07529 D82 -3.06555 -0.00000 0.00000 -0.00007 -0.00007 -3.06562 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00001 -0.00001 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00001 -0.00001 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 0.00000 0.00000 0.00001 0.00001 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000271 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.262408D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233986 5.336064 7.763116 2 9 0 -0.209406 7.358261 1.454111 3 9 0 3.029544 10.099842 4.840811 4 8 0 2.783141 5.893664 5.091165 5 1 0 1.838055 5.707567 5.036015 6 7 0 4.851969 6.240120 1.504166 7 7 0 4.808759 8.241243 2.550048 8 7 0 4.710841 7.232912 3.444441 9 7 0 1.916312 7.709220 8.767770 10 7 0 -0.156720 9.187812 15.911222 11 6 0 4.895022 7.593337 1.406762 12 6 0 4.725926 6.052031 2.801493 13 6 0 4.463372 7.507988 4.834619 14 6 0 2.973947 7.286569 5.178664 15 6 0 2.074388 8.054476 4.161653 16 6 0 1.282075 7.344776 3.260267 17 6 0 0.549348 8.050795 2.323645 18 6 0 0.525389 9.443955 2.303936 19 6 0 1.347027 10.131580 3.171369 20 6 0 2.119874 9.440127 4.055791 21 6 0 2.621987 7.813805 6.505054 22 6 0 2.249862 7.098282 7.625131 23 6 0 1.780217 5.496556 9.376805 24 6 0 1.658581 6.838349 9.749278 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069367 6.441027 12.146904 27 6 0 0.701782 6.917128 13.391349 28 6 0 0.532257 8.290733 13.584709 29 6 0 0.734630 9.179574 12.524852 30 6 0 1.101654 8.693343 11.284925 31 6 0 0.152067 8.786249 14.868937 32 1 0 4.999114 8.114566 0.469849 33 1 0 4.645951 5.110887 3.316836 34 1 0 1.267086 6.266238 3.226292 35 1 0 -0.180109 9.936438 1.642549 36 1 0 2.637967 8.887360 6.627330 37 1 0 1.614074 4.623521 9.985539 38 1 0 1.201842 5.376794 12.016255 39 1 0 0.546959 6.233937 14.213240 40 1 0 0.602832 10.240443 12.678937 41 1 0 1.259939 9.370021 10.458578 42 1 0 4.745249 8.537404 5.020323 43 1 0 5.057019 6.840070 5.455603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061373 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780622 4.443751 4.555198 0.964812 0.000000 6 N 6.844386 5.183654 5.417738 4.155315 4.673463 7 N 6.499662 5.211786 3.444937 4.008931 4.628675 8 N 5.327645 5.309044 3.604981 2.867283 3.621144 9 N 2.596559 7.624399 4.730261 4.191070 4.235415 10 N 9.324326 14.572511 11.555867 11.686224 11.591435 11 C 7.251182 5.110057 4.642765 4.574249 5.106138 12 C 5.598221 5.280074 4.839556 3.007007 3.667635 13 C 4.273583 5.769325 2.962028 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408634 1.950346 15 C 4.515060 3.609878 2.357350 2.456711 2.515620 16 C 5.021625 2.342412 3.625211 2.776889 2.478477 17 C 6.308377 1.345883 4.084860 4.159592 3.808994 18 C 7.042494 2.369018 3.624460 5.046845 4.811230 19 C 6.698344 3.614244 2.370423 4.869083 4.825962 20 C 5.531782 4.065520 1.370758 3.753574 3.869401 21 C 2.805792 5.808298 2.856882 2.389977 2.684932 22 C 1.767684 6.648088 4.167697 2.855955 2.967692 23 C 1.683940 8.378163 6.582271 4.419306 4.346301 24 C 2.555932 8.518772 6.050613 4.884166 4.850333 25 C 3.983919 9.739917 7.053200 6.339976 6.281830 26 C 4.668498 10.807979 8.402870 7.281489 7.189826 27 C 6.043543 11.980088 9.415936 8.618155 8.518554 28 C 6.746621 12.188970 9.271735 9.107838 9.025410 29 C 6.300378 11.259204 8.072051 8.381724 8.327969 30 C 4.995661 10.007308 6.871797 7.002019 6.964627 31 C 8.168895 13.495457 10.515166 10.530642 10.440651 32 H 8.279961 5.354386 5.189011 5.585651 6.052752 33 H 5.063367 5.665238 5.461221 2.689059 3.346024 34 H 4.731056 2.552091 4.517681 2.432074 1.978185 35 H 8.028240 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099825 2.194332 3.367951 3.644616 37 H 2.414782 9.142710 7.646037 5.189883 5.071796 38 H 4.376776 10.838668 8.782635 7.122116 7.016975 39 H 6.727283 12.830883 10.437954 9.398327 9.282535 40 H 7.132944 11.617376 8.206395 9.012354 8.971455 41 H 4.948444 9.342729 5.934935 6.573761 6.569017 42 H 4.906928 6.217464 2.327462 3.293060 4.057093 43 H 3.944131 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970966 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799756 14.336608 13 C 3.584748 2.424092 1.438577 4.690169 12.118505 14 C 4.257225 3.344781 2.455037 3.765490 11.340352 15 C 4.250775 3.179456 2.853111 4.621742 12.013103 16 C 4.128960 3.707501 3.435530 5.555868 12.865207 17 C 4.739477 4.269673 4.386700 6.596364 13.653336 18 C 5.442747 4.455821 4.869031 6.835578 13.626779 19 C 5.496149 3.992869 4.448830 6.124673 12.862962 20 C 4.920893 3.306763 3.458128 5.023965 12.074675 21 C 5.697209 4.539465 3.750746 2.372510 9.903792 22 C 6.706238 5.797480 4.853114 1.337956 8.877898 23 C 8.483336 7.956757 6.840792 2.298984 7.750851 24 C 8.862138 7.982521 7.015906 1.337236 6.839945 25 C 10.280804 9.280532 8.375349 2.432201 5.372172 26 C 11.296740 10.455787 9.466799 3.707314 4.818527 27 C 12.609026 11.668520 10.729085 4.845614 3.498969 28 C 12.992477 11.834469 11.018375 5.045459 2.586909 29 C 12.126352 10.815531 10.102159 4.204042 3.501724 30 C 10.758551 9.499742 8.753986 2.822805 4.819816 31 C 14.394060 13.180927 12.398161 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314731 33 H 2.145550 3.227011 2.126848 6.626835 14.082098 34 H 3.977159 4.111131 3.583503 5.762957 13.094665 35 H 6.245296 5.346591 5.871733 7.753984 14.288317 36 H 6.177095 4.664122 4.143041 2.547604 9.700061 37 H 9.221229 8.864562 7.693170 3.331043 7.686493 38 H 11.161218 10.527298 9.446388 4.062429 5.616075 39 H 13.418410 12.578644 11.588913 5.805577 3.479034 40 H 12.606874 11.148140 10.544994 4.840407 3.483191 41 H 10.143001 8.741460 8.103955 2.459251 5.636616 42 H 4.201460 2.488775 2.046042 4.767823 11.960937 43 H 4.001979 3.235301 2.078205 4.646495 11.917002 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068249 3.706991 3.553291 2.558529 1.394249 17 C 4.464843 4.654804 4.681796 3.822807 2.388312 18 C 4.829430 5.421921 5.065574 4.349001 2.789473 19 C 4.705824 5.310037 4.400142 3.843200 2.413313 20 C 4.257867 4.454657 3.135557 2.574508 1.390433 21 C 5.586401 4.609422 2.504910 1.470089 2.418535 22 C 6.775696 5.522048 3.585309 2.558310 3.597329 23 C 8.810226 7.226374 5.645939 4.717364 5.816123 24 C 8.980096 7.635353 5.698170 4.777196 5.733533 25 C 10.333737 9.060111 7.016696 6.142638 7.003920 26 C 11.459237 10.042831 8.131862 7.273152 8.208380 27 C 12.714985 11.361654 9.365698 8.529210 9.400260 28 C 12.954631 11.784583 9.624470 8.810890 9.551333 29 C 11.976516 10.966115 8.708467 7.909771 8.544231 30 C 10.638503 9.595858 7.369712 6.539948 7.217711 31 C 14.323017 13.191639 10.995855 10.203599 10.903061 32 H 1.077182 3.124939 4.439164 5.192284 4.710314 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270105 3.491406 3.787467 2.786791 2.173575 35 H 5.594878 6.364035 6.135845 5.428994 3.869163 36 H 5.832934 5.199586 2.906645 2.184959 2.662870 37 H 9.652971 7.958316 6.555198 5.661019 6.775027 38 H 11.450502 9.888729 8.170402 7.317121 8.344225 39 H 13.592627 12.154210 10.243048 9.413919 10.328688 40 H 12.348765 11.493764 9.159880 8.402479 8.915607 41 H 9.914929 9.036210 6.734840 5.929257 6.484231 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541750 4.672919 4.970161 4.255709 2.982604 22 C 4.477657 5.648432 6.065566 5.463698 4.270986 23 C 6.409064 7.601726 8.196464 7.757482 6.631765 24 C 6.519623 7.605290 7.969091 7.362834 6.276769 25 C 7.820441 8.817032 9.060647 8.394183 7.386405 26 C 8.935006 9.967858 10.305217 9.708630 8.692771 27 C 10.156695 11.126658 11.373069 10.732988 9.773902 28 C 10.394766 11.263633 11.339568 10.606140 9.728407 29 C 9.460376 10.265139 10.226475 9.421729 8.585556 30 C 8.139184 9.001246 9.030706 8.243695 7.338585 31 C 11.752276 12.573109 12.587740 11.835157 11.010175 32 H 4.711198 4.820897 5.014516 4.970342 4.786033 33 H 4.038456 5.139226 6.064690 6.009278 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844018 3.893363 2.680818 37 H 7.262558 8.460761 9.133939 8.766011 7.656203 38 H 8.974783 10.075848 10.551233 10.042962 8.984567 39 H 11.033675 12.027612 12.334350 11.736892 10.766963 40 H 9.877125 10.584398 10.405817 9.537270 8.792074 41 H 7.477820 8.271785 8.187992 7.327412 6.460657 42 H 4.063709 5.011431 5.099785 4.184249 2.939017 43 H 4.395956 5.620864 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719320 3.011774 2.500730 1.397178 27 C 7.205018 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253065 2.785265 29 C 6.454875 5.534886 4.956619 3.746843 2.414286 30 C 5.092364 4.154117 3.784285 2.471717 1.397916 31 C 8.775004 7.728047 6.605791 5.681093 4.213312 32 H 6.493449 7.732353 9.825942 9.944631 11.274392 33 H 4.644020 5.315297 6.714491 7.299644 8.749061 34 H 3.870529 4.583441 6.219688 6.559719 7.924871 35 H 6.000105 7.053451 9.130944 8.871189 9.900857 36 H 1.080614 2.084953 4.448921 3.860596 4.914488 37 H 4.827792 3.478534 1.077196 2.227838 2.931298 38 H 6.191056 4.831547 2.704729 2.735679 2.158688 39 H 8.137436 6.859312 5.045371 4.639825 3.394119 40 H 6.934147 6.174693 5.898710 4.612131 3.394926 41 H 4.461764 3.764196 4.055201 2.659208 2.141463 42 H 2.690031 3.883691 6.084168 5.897230 7.090288 43 H 2.824692 3.557198 5.283775 5.475859 6.797075 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433714 13.669897 13.855807 12.831335 11.510475 33 H 9.619320 10.968809 11.509262 10.800009 9.427962 34 H 8.924514 10.201549 10.579950 9.758803 8.417824 35 H 11.140941 12.162577 12.076051 10.946876 9.806305 36 H 6.237848 7.306338 7.293497 6.203938 4.908267 37 H 2.876027 4.206240 5.250981 5.289532 4.302840 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288249 9.436578 9.547715 8.533194 7.248816 43 H 7.799623 9.052629 9.415958 8.609914 7.284266 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928817 4.153570 0.000000 34 H 11.964318 4.994229 3.572081 0.000000 35 H 13.280460 5.614160 7.027092 4.251232 0.000000 36 H 8.608949 6.639789 5.408615 4.507399 5.821525 37 H 6.581287 10.686171 7.341757 6.964650 10.052446 38 H 4.567735 12.459300 9.360154 8.835090 11.415512 39 H 2.664615 14.568433 11.695922 11.010570 13.124764 40 H 2.667203 13.149467 11.415256 10.275603 11.068300 41 H 4.584696 10.739288 8.978295 7.870164 8.950807 42 H 10.869887 4.577122 3.827890 4.524860 6.133987 43 H 10.791526 5.146400 2.780894 4.434264 7.180138 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589920 2.204805 0.000000 39 H 8.304156 4.648186 2.447510 0.000000 40 H 6.526450 6.310849 4.945001 4.290606 0.000000 41 H 4.100047 4.783142 4.286676 4.943769 2.473745 42 H 2.673122 7.055219 8.455073 10.365391 8.872110 43 H 3.378780 6.106332 7.748918 9.869359 9.142148 41 42 43 41 H 0.000000 42 H 6.512700 0.000000 43 H 6.771132 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356215 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709419986 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357298084 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= 0.000066 -0.000037 0.000020 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 42. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2318 1548. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 42. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1709 197. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 A.U. after 6 cycles NFock= 6 Conv=0.13D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000552 -0.000000137 -0.000000353 2 9 -0.000001732 0.000001595 0.000000698 3 9 0.000000265 0.000000009 0.000000100 4 8 -0.000001129 0.000000035 -0.000000410 5 1 -0.000001235 0.000000376 -0.000000163 6 7 -0.000002130 -0.000000223 -0.000000981 7 7 -0.000001113 -0.000000334 -0.000000719 8 7 -0.000001151 -0.000000422 -0.000000789 9 7 0.000000609 -0.000000159 0.000000078 10 7 0.000003291 -0.000000411 0.000000936 11 6 -0.000001647 -0.000000195 -0.000000819 12 6 -0.000001792 -0.000000341 -0.000001019 13 6 -0.000000656 -0.000000520 -0.000000723 14 6 -0.000000643 -0.000000084 -0.000000221 15 6 -0.000000689 0.000000476 0.000000046 16 6 -0.000001214 0.000000807 0.000000229 17 6 -0.000001231 0.000001204 0.000000542 18 6 -0.000000739 0.000001193 0.000000748 19 6 -0.000000230 0.000000758 0.000000610 20 6 -0.000000230 0.000000384 0.000000241 21 6 -0.000000026 -0.000000153 -0.000000115 22 6 0.000000087 -0.000000094 -0.000000126 23 6 0.000000012 -0.000000213 -0.000000143 24 6 0.000000553 -0.000000216 0.000000032 25 6 0.000001189 -0.000000261 0.000000260 26 6 0.000001175 -0.000000329 0.000000193 27 6 0.000001742 -0.000000305 0.000000361 28 6 0.000002264 -0.000000332 0.000000615 29 6 0.000002237 -0.000000307 0.000000690 30 6 0.000001713 -0.000000204 0.000000489 31 6 0.000002855 -0.000000417 0.000000686 32 1 -0.000001767 -0.000000115 -0.000000791 33 1 -0.000001963 -0.000000386 -0.000001086 34 1 -0.000001583 0.000000826 0.000000089 35 1 -0.000000772 0.000001547 0.000001027 36 1 0.000000379 -0.000000124 0.000000034 37 1 -0.000000110 -0.000000236 -0.000000220 38 1 0.000000788 -0.000000376 -0.000000024 39 1 0.000001744 -0.000000430 0.000000299 40 1 0.000002680 -0.000000250 0.000000830 41 1 0.000001694 -0.000000169 0.000000504 42 1 -0.000000240 -0.000000647 -0.000000649 43 1 -0.000000703 -0.000000820 -0.000000987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003291 RMS 0.000000947 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 0.000000017 Search for a local minimum. Step number 222 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= -1.18D-11 DEPred=-1.26D-11 R= 9.37D-01 Trust test= 9.37D-01 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-4.99127546D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002718 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 0.00000 0.00000 2.91887 R19 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 -0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 -0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 -0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 -0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 -0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 -0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 -0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 -0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 -0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 -0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 -0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 -0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13432 D5 -2.85223 0.00000 0.00000 0.00000 0.00000 -2.85223 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90183 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 -0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00000 0.00000 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07771 0.00000 0.00000 0.00004 0.00004 -3.07767 D80 0.06456 0.00000 0.00000 0.00004 0.00004 0.06460 D81 0.07529 0.00000 0.00000 0.00005 0.00005 0.07534 D82 -3.06562 0.00000 0.00000 0.00004 0.00004 -3.06558 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.754732D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233969 5.336064 7.763113 2 9 0 -0.209399 7.358281 1.454100 3 9 0 3.029554 10.099841 4.840815 4 8 0 2.783128 5.893664 5.091163 5 1 0 1.838041 5.707573 5.036010 6 7 0 4.851965 6.240109 1.504169 7 7 0 4.808765 8.241233 2.550052 8 7 0 4.710839 7.232902 3.444444 9 7 0 1.916308 7.709221 8.767770 10 7 0 -0.156711 9.187807 15.911227 11 6 0 4.895026 7.593327 1.406766 12 6 0 4.725918 6.052020 2.801496 13 6 0 4.463369 7.507979 4.834622 14 6 0 2.973942 7.286568 5.178664 15 6 0 2.074389 8.054481 4.161651 16 6 0 1.282075 7.344787 3.260262 17 6 0 0.549356 8.050811 2.323638 18 6 0 0.525405 9.443970 2.303930 19 6 0 1.347044 10.131590 3.171367 20 6 0 2.119884 9.440132 4.055791 21 6 0 2.621983 7.813804 6.505053 22 6 0 2.249855 7.098283 7.625130 23 6 0 1.780204 5.496557 9.376803 24 6 0 1.658575 6.838349 9.749277 25 6 0 1.271826 7.320941 11.080665 26 6 0 1.069414 6.441030 12.146916 27 6 0 0.701832 6.917130 13.391363 28 6 0 0.532261 8.290731 13.584712 29 6 0 0.734585 9.179569 12.524843 30 6 0 1.101607 8.693339 11.284915 31 6 0 0.152073 8.786246 14.868941 32 1 0 4.999124 8.114555 0.469853 33 1 0 4.645936 5.110878 3.316839 34 1 0 1.267081 6.266249 3.226286 35 1 0 -0.180087 9.936458 1.642540 36 1 0 2.637968 8.887359 6.627331 37 1 0 1.614054 4.623522 9.985537 38 1 0 1.201928 5.376801 12.016276 39 1 0 0.547046 6.233942 14.213263 40 1 0 0.602751 10.240435 12.678920 41 1 0 1.259856 9.370015 10.458559 42 1 0 4.745251 8.537393 5.020327 43 1 0 5.057011 6.840057 5.455607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061378 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780624 4.443751 4.555198 0.964812 0.000000 6 N 6.844384 5.183650 5.417741 4.155314 4.673461 7 N 6.499661 5.211783 3.444940 4.008931 4.628675 8 N 5.327643 5.309042 3.604984 2.867283 3.621144 9 N 2.596559 7.624405 4.730260 4.191070 4.235417 10 N 9.324325 14.572523 11.555869 11.686223 11.591436 11 C 7.251180 5.110053 4.642768 4.574248 5.106138 12 C 5.598219 5.280071 4.839558 3.007006 3.667634 13 C 4.273581 5.769324 2.962029 2.344149 3.189729 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515062 3.609878 2.357350 2.456711 2.515620 16 C 5.021628 2.342412 3.625211 2.776889 2.478478 17 C 6.308381 1.345883 4.084861 4.159593 3.808994 18 C 7.042497 2.369018 3.624460 5.046846 4.811231 19 C 6.698347 3.614244 2.370423 4.869083 4.825962 20 C 5.531784 4.065520 1.370758 3.753574 3.869401 21 C 2.805792 5.808300 2.856881 2.389977 2.684933 22 C 1.767684 6.648092 4.167697 2.855954 2.967694 23 C 1.683940 8.378171 6.582271 4.419305 4.346303 24 C 2.555932 8.518780 6.050613 4.884166 4.850335 25 C 3.983919 9.739927 7.053200 6.339976 6.281832 26 C 4.668497 10.808007 8.402867 7.281489 7.189835 27 C 6.043542 11.980116 9.415934 8.618155 8.518563 28 C 6.746620 12.188981 9.271736 9.107838 9.025412 29 C 6.300377 11.259198 8.072055 8.381724 8.327964 30 C 4.995661 10.007299 6.871801 7.002018 6.964621 31 C 8.168894 13.495469 10.515168 10.530642 10.440653 32 H 8.279960 5.354382 5.189014 5.585651 6.052751 33 H 5.063364 5.665235 5.461222 2.689058 3.346023 34 H 4.731059 2.552091 4.517681 2.432074 1.978185 35 H 8.028245 2.585220 4.534033 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142718 7.646036 5.189884 5.071799 38 H 4.376775 10.838711 8.782629 7.122116 7.016991 39 H 6.727282 12.830923 10.437950 9.398327 9.282548 40 H 7.132943 11.617356 8.206402 9.012353 8.971446 41 H 4.948443 9.342701 5.934942 6.573760 6.569005 42 H 4.906926 6.217462 2.327463 3.293060 4.057093 43 H 3.944128 6.634431 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799754 14.336606 13 C 3.584748 2.424092 1.438577 4.690167 12.118504 14 C 4.257224 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621745 12.013108 16 C 4.128957 3.707500 3.435529 5.555872 12.865215 17 C 4.739474 4.269671 4.386698 6.596369 13.653346 18 C 5.442744 4.455819 4.869030 6.835583 13.626791 19 C 5.496148 3.992869 4.448829 6.124677 12.862972 20 C 4.920893 3.306764 3.458129 5.023967 12.074681 21 C 5.697208 4.539466 3.750746 2.372510 9.903793 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483334 7.956756 6.840789 2.298984 7.750849 24 C 8.862135 7.982520 7.015904 1.337236 6.839944 25 C 10.280802 9.280531 8.375347 2.432201 5.372172 26 C 11.296731 10.455778 9.466787 3.707312 4.818527 27 C 12.609018 11.668512 10.729074 4.845613 3.498969 28 C 12.992475 11.834469 11.018373 5.045460 2.586909 29 C 12.126356 10.815539 10.102166 4.204044 3.501724 30 C 10.758555 9.499750 8.753994 2.822808 4.819816 31 C 14.394059 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314733 33 H 2.145550 3.227011 2.126848 6.626833 14.082094 34 H 3.977155 4.111129 3.583501 5.762961 13.094671 35 H 6.245293 5.346588 5.871731 7.753991 14.288333 36 H 6.177095 4.664123 4.143041 2.547604 9.700063 37 H 9.221227 8.864561 7.693168 3.331043 7.686489 38 H 11.161204 10.527281 9.446368 4.062426 5.616076 39 H 13.418399 12.578631 11.588898 5.805576 3.479034 40 H 12.606882 11.148154 10.545007 4.840410 3.483190 41 H 10.143011 8.741476 8.103971 2.459255 5.636616 42 H 4.201460 2.488775 2.046042 4.767822 11.960935 43 H 4.001980 3.235300 2.078205 4.646492 11.916997 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068247 3.706989 3.553290 2.558529 1.394249 17 C 4.464840 4.654802 4.681795 3.822807 2.388312 18 C 4.829428 5.421919 5.065573 4.349001 2.789473 19 C 4.705824 5.310036 4.400141 3.843200 2.413313 20 C 4.257868 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504909 1.470089 2.418536 22 C 6.775696 5.522047 3.585307 2.558310 3.597330 23 C 8.810224 7.226371 5.645936 4.717364 5.816126 24 C 8.980095 7.635350 5.698167 4.777196 5.733536 25 C 10.333736 9.060108 7.016693 6.142638 7.003923 26 C 11.459229 10.042820 8.131848 7.273150 8.208389 27 C 12.714979 11.361644 9.365686 8.529208 9.400269 28 C 12.954631 11.784580 9.624468 8.810891 9.551337 29 C 11.976522 10.966120 8.708475 7.909774 8.544230 30 C 10.638509 9.595863 7.369721 6.539950 7.217709 31 C 14.323017 13.191637 10.995853 10.203600 10.903065 32 H 1.077182 3.124939 4.439164 5.192284 4.710314 33 H 3.142129 1.075976 2.843078 3.315959 3.998920 34 H 4.270102 3.491403 3.787466 2.786791 2.173575 35 H 5.594875 6.364033 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906644 2.184959 2.662871 37 H 9.652970 7.958313 6.555197 5.661019 6.775030 38 H 11.450487 9.888711 8.170377 7.317116 8.344237 39 H 13.592616 12.154196 10.243029 9.413917 10.328700 40 H 12.348776 11.493773 9.159896 8.402483 8.915603 41 H 9.914941 9.036221 6.734860 5.929261 6.484223 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541752 4.672921 4.970163 4.255711 2.982605 22 C 4.477660 5.648435 6.065570 5.463701 4.270987 23 C 6.409069 7.601732 8.196470 7.757487 6.631767 24 C 6.519628 7.605297 7.969098 7.362839 6.276772 25 C 7.820447 8.817040 9.060656 8.394189 7.386409 26 C 8.935023 9.967881 10.305240 9.708646 8.692779 27 C 10.156711 11.126680 11.373091 10.733004 9.773910 28 C 10.394773 11.263642 11.339579 10.606149 9.728412 29 C 9.460372 10.265134 10.226472 9.421728 8.585557 30 C 8.139178 9.001239 9.030700 8.243693 7.338584 31 C 11.752283 12.573119 12.587751 11.835166 11.010180 32 H 4.711196 4.820894 5.014513 4.970342 4.786034 33 H 4.038454 5.139224 6.064689 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844021 3.893364 2.680818 37 H 7.262563 8.460767 9.133945 8.766015 7.656205 38 H 8.974808 10.075883 10.551266 10.042983 8.984577 39 H 11.033698 12.027643 12.334381 11.736913 10.766973 40 H 9.877114 10.584383 10.405804 9.537263 8.792072 41 H 7.477803 8.271763 8.187971 7.327399 6.460651 42 H 4.063708 5.011430 5.099784 4.184248 2.939017 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010457 4.719319 3.011774 2.500729 1.397178 27 C 7.205016 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203006 4.253064 2.785264 29 C 6.454878 5.534888 4.956617 3.746843 2.414286 30 C 5.092367 4.154119 3.784284 2.471717 1.397916 31 C 8.775005 7.728047 6.605789 5.681092 4.213312 32 H 6.493450 7.732352 9.825940 9.944630 11.274392 33 H 4.644019 5.315295 6.714487 7.299640 8.749057 34 H 3.870530 4.583443 6.219693 6.559724 7.924877 35 H 6.000108 7.053456 9.130952 8.871197 9.900868 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478534 1.077196 2.227837 2.931296 38 H 6.191051 4.831543 2.704730 2.735678 2.158687 39 H 8.137433 6.859310 5.045370 4.639825 3.394118 40 H 6.934152 6.174695 5.898708 4.612131 3.394926 41 H 4.461770 3.764198 4.055199 2.659209 2.141463 42 H 2.690030 3.883689 6.084166 5.897227 7.090285 43 H 2.824691 3.557195 5.283771 5.475854 6.797070 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381502 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433708 13.669892 13.855808 12.831341 11.510481 33 H 9.619308 10.968798 11.509257 10.800012 9.427966 34 H 8.924532 10.201566 10.579956 9.758799 8.417817 35 H 11.140969 12.162605 12.076064 10.946873 9.806298 36 H 6.237845 7.306336 7.293498 6.203943 4.908272 37 H 2.876026 4.206238 5.250977 5.289528 4.302836 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288233 9.436564 9.547713 8.533206 7.248829 43 H 7.799601 9.052610 9.415953 8.609924 7.284278 31 32 33 34 35 31 C 0.000000 32 H 15.207853 0.000000 33 H 12.928813 4.153570 0.000000 34 H 11.964324 4.994227 3.572078 0.000000 35 H 13.280475 5.614156 7.027090 4.251232 0.000000 36 H 8.608951 6.639790 5.408614 4.507400 5.821528 37 H 6.581283 10.686170 7.341754 6.964655 10.052454 38 H 4.567735 12.459288 9.360134 8.835117 11.415552 39 H 2.664615 14.568425 11.695906 11.010593 13.124802 40 H 2.667203 13.149478 11.415264 10.275591 11.068285 41 H 4.584696 10.739299 8.978305 7.870146 8.950782 42 H 10.869886 4.577122 3.827890 4.524858 6.133986 43 H 10.791521 5.146400 2.780894 4.434263 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589913 2.204808 0.000000 39 H 8.304152 4.648185 2.447511 0.000000 40 H 6.526458 6.310844 4.945002 4.290606 0.000000 41 H 4.100057 4.783137 4.286676 4.943769 2.473746 42 H 2.673122 7.055217 8.455045 10.365370 8.872131 43 H 3.378779 6.106328 7.748881 9.869331 9.142169 41 42 43 41 H 0.000000 42 H 6.512727 0.000000 43 H 6.771160 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356218 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708521043 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356399126 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= -0.000040 0.000023 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 762. 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 3.33D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1914 13. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000521 -0.000000141 -0.000000326 2 9 -0.000001739 0.000001572 0.000000681 3 9 0.000000237 -0.000000050 0.000000058 4 8 -0.000001169 0.000000018 -0.000000429 5 1 -0.000001218 0.000000373 -0.000000157 6 7 -0.000002103 -0.000000203 -0.000001004 7 7 -0.000001082 -0.000000331 -0.000000710 8 7 -0.000001191 -0.000000423 -0.000000843 9 7 0.000000604 -0.000000171 0.000000094 10 7 0.000003286 -0.000000410 0.000000937 11 6 -0.000001679 -0.000000209 -0.000000831 12 6 -0.000001785 -0.000000343 -0.000000973 13 6 -0.000000656 -0.000000521 -0.000000702 14 6 -0.000000627 -0.000000037 -0.000000295 15 6 -0.000000659 0.000000404 0.000000109 16 6 -0.000001181 0.000000809 0.000000235 17 6 -0.000001234 0.000001160 0.000000556 18 6 -0.000000753 0.000001215 0.000000743 19 6 -0.000000215 0.000000835 0.000000619 20 6 -0.000000197 0.000000418 0.000000287 21 6 -0.000000055 -0.000000078 -0.000000105 22 6 0.000000021 -0.000000142 -0.000000086 23 6 0.000000015 -0.000000195 -0.000000185 24 6 0.000000626 -0.000000211 0.000000071 25 6 0.000001158 -0.000000255 0.000000213 26 6 0.000001185 -0.000000343 0.000000184 27 6 0.000001716 -0.000000365 0.000000352 28 6 0.000002266 -0.000000328 0.000000608 29 6 0.000002272 -0.000000274 0.000000665 30 6 0.000001711 -0.000000218 0.000000478 31 6 0.000002852 -0.000000399 0.000000728 32 1 -0.000001769 -0.000000117 -0.000000787 33 1 -0.000001961 -0.000000376 -0.000001096 34 1 -0.000001582 0.000000812 0.000000092 35 1 -0.000000780 0.000001550 0.000001027 36 1 0.000000368 -0.000000138 0.000000033 37 1 -0.000000113 -0.000000224 -0.000000249 38 1 0.000000762 -0.000000353 -0.000000007 39 1 0.000001738 -0.000000433 0.000000297 40 1 0.000002688 -0.000000244 0.000000831 41 1 0.000001711 -0.000000168 0.000000521 42 1 -0.000000240 -0.000000653 -0.000000657 43 1 -0.000000707 -0.000000816 -0.000000977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003286 RMS 0.000000947 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 0.000000010 Search for a local minimum. Step number 223 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 DE= -1.96D-11 DEPred=-4.75D-12 R= 4.11D+00 Trust test= 4.11D+00 RLast= 8.90D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-1.92769036D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001719 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 -0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91887 -0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 -0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 -0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 -0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 -0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 -0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 -0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 -0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 -0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 -0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 -0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 -0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 -0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 -0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 -0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13432 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85223 0.00000 0.00000 -0.00000 -0.00000 -2.85223 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09301 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90183 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 -0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00000 -0.00000 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07767 -0.00000 0.00000 -0.00003 -0.00003 -3.07770 D80 0.06460 -0.00000 0.00000 -0.00003 -0.00003 0.06458 D81 0.07534 -0.00000 0.00000 -0.00003 -0.00003 0.07531 D82 -3.06558 -0.00000 0.00000 -0.00003 -0.00003 -3.06560 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00000 -0.00000 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 -0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 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=-1.900122D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233980 5.336064 7.763115 2 9 0 -0.209404 7.358268 1.454107 3 9 0 3.029548 10.099841 4.840812 4 8 0 2.783136 5.893664 5.091164 5 1 0 1.838050 5.707569 5.036013 6 7 0 4.851968 6.240116 1.504167 7 7 0 4.808761 8.241239 2.550049 8 7 0 4.710840 7.232909 3.444442 9 7 0 1.916311 7.709220 8.767770 10 7 0 -0.156717 9.187810 15.911223 11 6 0 4.895023 7.593333 1.406763 12 6 0 4.725923 6.052027 2.801494 13 6 0 4.463371 7.507985 4.834620 14 6 0 2.973945 7.286569 5.178664 15 6 0 2.074388 8.054478 4.161653 16 6 0 1.282075 7.344780 3.260265 17 6 0 0.549351 8.050801 2.323642 18 6 0 0.525395 9.443960 2.303934 19 6 0 1.347033 10.131584 3.171368 20 6 0 2.119878 9.440129 4.055791 21 6 0 2.621985 7.813804 6.505054 22 6 0 2.249859 7.098283 7.625130 23 6 0 1.780213 5.496556 9.376804 24 6 0 1.658579 6.838349 9.749277 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069384 6.441028 12.146908 27 6 0 0.701801 6.917129 13.391354 28 6 0 0.532258 8.290732 13.584710 29 6 0 0.734613 9.179572 12.524848 30 6 0 1.101637 8.693342 11.284921 31 6 0 0.152069 8.786248 14.868938 32 1 0 4.999117 8.114562 0.469851 33 1 0 4.645945 5.110884 3.316837 34 1 0 1.267084 6.266242 3.226290 35 1 0 -0.180100 9.936445 1.642545 36 1 0 2.637967 8.887360 6.627330 37 1 0 1.614067 4.623521 9.985538 38 1 0 1.201874 5.376797 12.016263 39 1 0 0.546991 6.233939 14.213248 40 1 0 0.602802 10.240440 12.678931 41 1 0 1.259909 9.370019 10.458571 42 1 0 4.745250 8.537400 5.020324 43 1 0 5.057016 6.840065 5.455604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061375 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443751 4.555198 0.964812 0.000000 6 N 6.844385 5.183652 5.417739 4.155315 4.673462 7 N 6.499662 5.211785 3.444938 4.008931 4.628675 8 N 5.327645 5.309043 3.604982 2.867283 3.621144 9 N 2.596559 7.624402 4.730261 4.191070 4.235416 10 N 9.324325 14.572515 11.555868 11.686223 11.591435 11 C 7.251181 5.110056 4.642766 4.574249 5.106138 12 C 5.598220 5.280073 4.839557 3.007007 3.667634 13 C 4.273582 5.769325 2.962028 2.344149 3.189728 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515061 3.609878 2.357350 2.456711 2.515620 16 C 5.021626 2.342412 3.625211 2.776889 2.478477 17 C 6.308378 1.345883 4.084861 4.159592 3.808994 18 C 7.042495 2.369018 3.624460 5.046845 4.811230 19 C 6.698345 3.614244 2.370423 4.869083 4.825962 20 C 5.531783 4.065520 1.370758 3.753574 3.869401 21 C 2.805791 5.808299 2.856881 2.389977 2.684933 22 C 1.767684 6.648090 4.167697 2.855954 2.967693 23 C 1.683940 8.378166 6.582271 4.419306 4.346302 24 C 2.555932 8.518775 6.050613 4.884166 4.850333 25 C 3.983919 9.739921 7.053200 6.339976 6.281830 26 C 4.668498 10.807989 8.402869 7.281489 7.189829 27 C 6.043543 11.980099 9.415935 8.618155 8.518557 28 C 6.746620 12.188974 9.271735 9.107838 9.025411 29 C 6.300378 11.259202 8.072053 8.381724 8.327967 30 C 4.995661 10.007305 6.871799 7.002018 6.964624 31 C 8.168895 13.495462 10.515167 10.530642 10.440652 32 H 8.279960 5.354384 5.189012 5.585651 6.052752 33 H 5.063366 5.665237 5.461221 2.689059 3.346024 34 H 4.731057 2.552091 4.517681 2.432074 1.978185 35 H 8.028242 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142713 7.646037 5.189883 5.071797 38 H 4.376776 10.838684 8.782633 7.122116 7.016981 39 H 6.727282 12.830898 10.437953 9.398327 9.282540 40 H 7.132944 11.617369 8.206398 9.012354 8.971452 41 H 4.948444 9.342719 5.934937 6.573761 6.569013 42 H 4.906927 6.217463 2.327462 3.293060 4.057093 43 H 3.944130 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799755 14.336607 13 C 3.584748 2.424092 1.438577 4.690169 12.118505 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621743 12.013105 16 C 4.128959 3.707501 3.435530 5.555870 12.865210 17 C 4.739476 4.269672 4.386699 6.596366 13.653339 18 C 5.442745 4.455820 4.869030 6.835580 13.626783 19 C 5.496149 3.992868 4.448829 6.124675 12.862966 20 C 4.920892 3.306763 3.458128 5.023966 12.074677 21 C 5.697209 4.539466 3.750746 2.372510 9.903793 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483335 7.956756 6.840791 2.298984 7.750850 24 C 8.862137 7.982521 7.015905 1.337236 6.839945 25 C 10.280803 9.280531 8.375349 2.432201 5.372172 26 C 11.296736 10.455783 9.466795 3.707313 4.818527 27 C 12.609023 11.668517 10.729081 4.845613 3.498969 28 C 12.992476 11.834469 11.018374 5.045460 2.586909 29 C 12.126353 10.815534 10.102161 4.204043 3.501724 30 C 10.758553 9.499745 8.753989 2.822806 4.819816 31 C 14.394060 13.180927 12.398160 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314732 33 H 2.145550 3.227011 2.126848 6.626834 14.082097 34 H 3.977158 4.111130 3.583502 5.762958 13.094667 35 H 6.245295 5.346590 5.871732 7.753986 14.288323 36 H 6.177095 4.664122 4.143041 2.547604 9.700062 37 H 9.221228 8.864562 7.693169 3.331043 7.686491 38 H 11.161213 10.527292 9.446381 4.062428 5.616076 39 H 13.418406 12.578639 11.588907 5.805577 3.479034 40 H 12.606877 11.148145 10.544999 4.840408 3.483190 41 H 10.143005 8.741465 8.103961 2.459253 5.636616 42 H 4.201460 2.488775 2.046042 4.767823 11.960936 43 H 4.001980 3.235301 2.078205 4.646494 11.917000 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706990 3.553291 2.558529 1.394249 17 C 4.464841 4.654803 4.681796 3.822807 2.388312 18 C 4.829429 5.421920 5.065573 4.349001 2.789473 19 C 4.705824 5.310037 4.400141 3.843200 2.413313 20 C 4.257867 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418535 22 C 6.775696 5.522048 3.585308 2.558310 3.597329 23 C 8.810225 7.226373 5.645938 4.717364 5.816125 24 C 8.980096 7.635352 5.698169 4.777196 5.733534 25 C 10.333737 9.060110 7.016695 6.142638 7.003921 26 C 11.459234 10.042827 8.131857 7.273151 8.208384 27 C 12.714983 11.361650 9.365693 8.529209 9.400263 28 C 12.954631 11.784582 9.624469 8.810890 9.551334 29 C 11.976518 10.966117 8.708470 7.909772 8.544231 30 C 10.638505 9.595860 7.369715 6.539948 7.217710 31 C 14.323017 13.191638 10.995855 10.203599 10.903062 32 H 1.077182 3.124939 4.439164 5.192284 4.710313 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270104 3.491405 3.787466 2.786791 2.173575 35 H 5.594877 6.364034 6.135845 5.428995 3.869163 36 H 5.832934 5.199586 2.906644 2.184959 2.662870 37 H 9.652970 7.958315 6.555198 5.661019 6.775028 38 H 11.450496 9.888722 8.170393 7.317119 8.344229 39 H 13.592623 12.154205 10.243041 9.413918 10.328692 40 H 12.348769 11.493767 9.159886 8.402480 8.915605 41 H 9.914933 9.036214 6.734847 5.929259 6.484228 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672920 4.970162 4.255710 2.982605 22 C 4.477658 5.648433 6.065568 5.463699 4.270986 23 C 6.409066 7.601728 8.196466 7.757484 6.631766 24 C 6.519625 7.605293 7.969094 7.362836 6.276770 25 C 7.820443 8.817035 9.060650 8.394185 7.386407 26 C 8.935012 9.967866 10.305226 9.708636 8.692774 27 C 10.156701 11.126666 11.373077 10.732994 9.773905 28 C 10.394769 11.263636 11.339572 10.606144 9.728409 29 C 9.460374 10.265138 10.226474 9.421729 8.585557 30 C 8.139182 9.001244 9.030704 8.243695 7.338585 31 C 11.752278 12.573113 12.587744 11.835160 11.010177 32 H 4.711198 4.820895 5.014514 4.970341 4.786033 33 H 4.038455 5.139225 6.064689 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893363 2.680818 37 H 7.262559 8.460763 9.133941 8.766013 7.656204 38 H 8.974792 10.075861 10.551245 10.042969 8.984571 39 H 11.033683 12.027623 12.334362 11.736900 10.766967 40 H 9.877121 10.584393 10.405812 9.537268 8.792073 41 H 7.477814 8.271777 8.187985 7.327408 6.460655 42 H 4.063709 5.011431 5.099784 4.184249 2.939017 43 H 4.395956 5.620863 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719320 3.011774 2.500730 1.397178 27 C 7.205017 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253064 2.785264 29 C 6.454876 5.534887 4.956618 3.746843 2.414286 30 C 5.092365 4.154118 3.784285 2.471717 1.397916 31 C 8.775004 7.728046 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825941 9.944631 11.274392 33 H 4.644019 5.315296 6.714489 7.299643 8.749060 34 H 3.870529 4.583442 6.219690 6.559721 7.924873 35 H 6.000106 7.053453 9.130947 8.871192 9.900862 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827792 3.478534 1.077196 2.227838 2.931297 38 H 6.191054 4.831545 2.704729 2.735678 2.158688 39 H 8.137435 6.859311 5.045370 4.639825 3.394118 40 H 6.934149 6.174694 5.898709 4.612131 3.394926 41 H 4.461767 3.764197 4.055200 2.659209 2.141463 42 H 2.690030 3.883690 6.084167 5.897229 7.090287 43 H 2.824692 3.557197 5.283774 5.475857 6.797073 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422923 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447207 3.708840 32 H 12.433712 13.669895 13.855807 12.831337 11.510477 33 H 9.619315 10.968805 11.509260 10.800010 9.427963 34 H 8.924521 10.201555 10.579952 9.758801 8.417821 35 H 11.140952 12.162587 12.076056 10.946875 9.806302 36 H 6.237847 7.306338 7.293498 6.203940 4.908269 37 H 2.876027 4.206239 5.250979 5.289531 4.302838 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288243 9.436573 9.547714 8.533199 7.248821 43 H 7.799615 9.052622 9.415956 8.609917 7.284270 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928815 4.153570 0.000000 34 H 11.964320 4.994228 3.572080 0.000000 35 H 13.280466 5.614158 7.027091 4.251232 0.000000 36 H 8.608950 6.639789 5.408614 4.507400 5.821526 37 H 6.581286 10.686171 7.341756 6.964651 10.052449 38 H 4.567735 12.459296 9.360147 8.835100 11.415527 39 H 2.664615 14.568430 11.695916 11.010578 13.124778 40 H 2.667203 13.149471 11.415259 10.275599 11.068295 41 H 4.584696 10.739292 8.978298 7.870157 8.950798 42 H 10.869887 4.577122 3.827890 4.524859 6.133987 43 H 10.791524 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589917 2.204806 0.000000 39 H 8.304154 4.648185 2.447511 0.000000 40 H 6.526453 6.310847 4.945001 4.290606 0.000000 41 H 4.100051 4.783140 4.286676 4.943769 2.473745 42 H 2.673122 7.055218 8.455063 10.365383 8.872118 43 H 3.378780 6.106330 7.748904 9.869349 9.142156 41 42 43 41 H 0.000000 42 H 6.512710 0.000000 43 H 6.771143 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356216 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709307354 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357185439 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3435 1155. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2963 851. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000540 -0.000000147 -0.000000341 2 9 -0.000001734 0.000001590 0.000000694 3 9 0.000000240 -0.000000025 0.000000071 4 8 -0.000001136 0.000000032 -0.000000413 5 1 -0.000001233 0.000000375 -0.000000160 6 7 -0.000002122 -0.000000214 -0.000000995 7 7 -0.000001099 -0.000000332 -0.000000720 8 7 -0.000001168 -0.000000427 -0.000000804 9 7 0.000000606 -0.000000171 0.000000100 10 7 0.000003295 -0.000000417 0.000000920 11 6 -0.000001659 -0.000000199 -0.000000827 12 6 -0.000001788 -0.000000339 -0.000001000 13 6 -0.000000652 -0.000000525 -0.000000712 14 6 -0.000000637 -0.000000074 -0.000000264 15 6 -0.000000684 0.000000457 0.000000066 16 6 -0.000001204 0.000000804 0.000000230 17 6 -0.000001231 0.000001199 0.000000544 18 6 -0.000000738 0.000001208 0.000000756 19 6 -0.000000231 0.000000758 0.000000605 20 6 -0.000000206 0.000000423 0.000000267 21 6 -0.000000034 -0.000000121 -0.000000109 22 6 0.000000061 -0.000000113 -0.000000107 23 6 0.000000006 -0.000000199 -0.000000153 24 6 0.000000573 -0.000000207 0.000000048 25 6 0.000001183 -0.000000262 0.000000240 26 6 0.000001189 -0.000000325 0.000000164 27 6 0.000001745 -0.000000385 0.000000347 28 6 0.000002274 -0.000000341 0.000000582 29 6 0.000002254 -0.000000261 0.000000633 30 6 0.000001714 -0.000000231 0.000000471 31 6 0.000002823 -0.000000371 0.000000805 32 1 -0.000001767 -0.000000116 -0.000000789 33 1 -0.000001963 -0.000000382 -0.000001089 34 1 -0.000001583 0.000000820 0.000000089 35 1 -0.000000771 0.000001545 0.000001029 36 1 0.000000374 -0.000000124 0.000000033 37 1 -0.000000108 -0.000000232 -0.000000232 38 1 0.000000779 -0.000000364 -0.000000012 39 1 0.000001742 -0.000000432 0.000000312 40 1 0.000002677 -0.000000238 0.000000837 41 1 0.000001695 -0.000000169 0.000000516 42 1 -0.000000240 -0.000000646 -0.000000651 43 1 -0.000000704 -0.000000819 -0.000000983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003295 RMS 0.000000946 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 0.000000011 Search for a local minimum. Step number 224 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 DE= -2.86D-11 DEPred=-1.90D-12 R= 1.51D+01 Trust test= 1.51D+01 RLast= 5.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-2.89192279D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002233 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 -0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 -0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 0.00000 0.00000 2.91887 R19 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 -0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 -0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 -0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 -0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 -0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 -0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 -0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 -0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 -0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 -0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13432 D5 -2.85223 0.00000 0.00000 0.00000 0.00000 -2.85223 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09301 D46 -3.03093 0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90183 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 -0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00000 0.00000 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07770 0.00000 0.00000 0.00004 0.00004 -3.07766 D80 0.06458 0.00000 0.00000 0.00004 0.00004 0.06461 D81 0.07531 0.00000 0.00000 0.00004 0.00004 0.07535 D82 -3.06560 0.00000 0.00000 0.00004 0.00004 -3.06557 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.162526D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233967 5.336064 7.763113 2 9 0 -0.209398 7.358285 1.454099 3 9 0 3.029557 10.099841 4.840815 4 8 0 2.783125 5.893664 5.091162 5 1 0 1.838038 5.707574 5.036010 6 7 0 4.851964 6.240107 1.504169 7 7 0 4.808766 8.241231 2.550052 8 7 0 4.710839 7.232900 3.444444 9 7 0 1.916308 7.709221 8.767770 10 7 0 -0.156710 9.187807 15.911227 11 6 0 4.895027 7.593325 1.406766 12 6 0 4.725916 6.052019 2.801496 13 6 0 4.463369 7.507977 4.834623 14 6 0 2.973941 7.286568 5.178664 15 6 0 2.074390 8.054482 4.161651 16 6 0 1.282075 7.344789 3.260261 17 6 0 0.549357 8.050814 2.323637 18 6 0 0.525408 9.443973 2.303929 19 6 0 1.347047 10.131592 3.171366 20 6 0 2.119886 9.440133 4.055791 21 6 0 2.621982 7.813804 6.505053 22 6 0 2.249853 7.098283 7.625130 23 6 0 1.780202 5.496557 9.376803 24 6 0 1.658574 6.838349 9.749277 25 6 0 1.271825 7.320941 11.080665 26 6 0 1.069423 6.441030 12.146918 27 6 0 0.701841 6.917131 13.391365 28 6 0 0.532261 8.290731 13.584712 29 6 0 0.734576 9.179568 12.524841 30 6 0 1.101598 8.693339 11.284913 31 6 0 0.152073 8.786245 14.868941 32 1 0 4.999126 8.114553 0.469854 33 1 0 4.645933 5.110876 3.316839 34 1 0 1.267080 6.266251 3.226285 35 1 0 -0.180083 9.936462 1.642538 36 1 0 2.637969 8.887359 6.627331 37 1 0 1.614051 4.623522 9.985536 38 1 0 1.201944 5.376803 12.016280 39 1 0 0.547063 6.233943 14.213267 40 1 0 0.602735 10.240433 12.678916 41 1 0 1.259840 9.370014 10.458555 42 1 0 4.745252 8.537391 5.020327 43 1 0 5.057009 6.840054 5.455607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061379 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780624 4.443752 4.555198 0.964812 0.000000 6 N 6.844383 5.183649 5.417741 4.155314 4.673462 7 N 6.499661 5.211783 3.444940 4.008931 4.628675 8 N 5.327643 5.309042 3.604984 2.867283 3.621144 9 N 2.596559 7.624406 4.730260 4.191070 4.235417 10 N 9.324325 14.572525 11.555870 11.686223 11.591436 11 C 7.251180 5.110053 4.642768 4.574248 5.106138 12 C 5.598218 5.280070 4.839558 3.007006 3.667634 13 C 4.273581 5.769324 2.962029 2.344149 3.189729 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515063 3.609878 2.357350 2.456711 2.515620 16 C 5.021628 2.342412 3.625211 2.776889 2.478478 17 C 6.308382 1.345883 4.084861 4.159593 3.808994 18 C 7.042498 2.369018 3.624460 5.046846 4.811231 19 C 6.698347 3.614244 2.370423 4.869083 4.825962 20 C 5.531784 4.065521 1.370758 3.753574 3.869401 21 C 2.805792 5.808300 2.856881 2.389977 2.684933 22 C 1.767684 6.648093 4.167697 2.855954 2.967694 23 C 1.683940 8.378173 6.582271 4.419305 4.346304 24 C 2.555932 8.518781 6.050613 4.884166 4.850335 25 C 3.983919 9.739928 7.053200 6.339976 6.281832 26 C 4.668497 10.808012 8.402866 7.281489 7.189837 27 C 6.043542 11.980121 9.415934 8.618155 8.518564 28 C 6.746620 12.188982 9.271736 9.107838 9.025412 29 C 6.300377 11.259195 8.072056 8.381724 8.327963 30 C 4.995661 10.007296 6.871802 7.002018 6.964619 31 C 8.168894 13.495471 10.515168 10.530642 10.440653 32 H 8.279960 5.354382 5.189014 5.585651 6.052752 33 H 5.063363 5.665235 5.461222 2.689058 3.346023 34 H 4.731060 2.552091 4.517681 2.432074 1.978186 35 H 8.028246 2.585220 4.534032 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142719 7.646036 5.189884 5.071800 38 H 4.376775 10.838719 8.782628 7.122116 7.016993 39 H 6.727282 12.830930 10.437950 9.398328 9.282550 40 H 7.132943 11.617352 8.206403 9.012353 8.971444 41 H 4.948443 9.342695 5.934943 6.573760 6.569002 42 H 4.906926 6.217462 2.327463 3.293061 4.057093 43 H 3.944127 6.634431 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799754 14.336606 13 C 3.584748 2.424092 1.438577 4.690167 12.118503 14 C 4.257224 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621745 12.013108 16 C 4.128957 3.707500 3.435529 5.555873 12.865216 17 C 4.739474 4.269671 4.386698 6.596370 13.653347 18 C 5.442744 4.455819 4.869029 6.835584 13.626792 19 C 5.496148 3.992868 4.448829 6.124678 12.862973 20 C 4.920893 3.306764 3.458129 5.023968 12.074682 21 C 5.697208 4.539466 3.750746 2.372510 9.903793 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483333 7.956755 6.840789 2.298984 7.750849 24 C 8.862135 7.982520 7.015903 1.337236 6.839944 25 C 10.280801 9.280530 8.375347 2.432201 5.372172 26 C 11.296730 10.455776 9.466785 3.707312 4.818527 27 C 12.609017 11.668511 10.729073 4.845613 3.498969 28 C 12.992475 11.834469 11.018373 5.045460 2.586909 29 C 12.126356 10.815540 10.102167 4.204044 3.501724 30 C 10.758556 9.499752 8.753996 2.822808 4.819816 31 C 14.394059 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314733 33 H 2.145550 3.227011 2.126848 6.626832 14.082094 34 H 3.977155 4.111129 3.583501 5.762961 13.094672 35 H 6.245292 5.346588 5.871731 7.753992 14.288335 36 H 6.177095 4.664123 4.143041 2.547604 9.700063 37 H 9.221227 8.864561 7.693168 3.331043 7.686488 38 H 11.161201 10.527278 9.446364 4.062426 5.616076 39 H 13.418397 12.578629 11.588895 5.805576 3.479034 40 H 12.606884 11.148156 10.545010 4.840410 3.483190 41 H 10.143013 8.741479 8.103974 2.459256 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960935 43 H 4.001980 3.235300 2.078205 4.646491 11.916996 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068247 3.706988 3.553290 2.558529 1.394249 17 C 4.464840 4.654802 4.681795 3.822807 2.388312 18 C 4.829428 5.421918 5.065572 4.349001 2.789473 19 C 4.705824 5.310036 4.400141 3.843200 2.413313 20 C 4.257868 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504909 1.470089 2.418536 22 C 6.775696 5.522047 3.585307 2.558310 3.597331 23 C 8.810224 7.226370 5.645936 4.717364 5.816127 24 C 8.980095 7.635350 5.698166 4.777196 5.733537 25 C 10.333736 9.060108 7.016693 6.142638 7.003924 26 C 11.459228 10.042818 8.131846 7.273149 8.208391 27 C 12.714978 11.361643 9.365683 8.529208 9.400270 28 C 12.954631 11.784580 9.624467 8.810891 9.551338 29 C 11.976523 10.966120 8.708477 7.909774 8.544230 30 C 10.638511 9.595864 7.369723 6.539950 7.217708 31 C 14.323017 13.191636 10.995853 10.203600 10.903066 32 H 1.077182 3.124939 4.439164 5.192285 4.710314 33 H 3.142129 1.075976 2.843078 3.315959 3.998920 34 H 4.270102 3.491403 3.787465 2.786791 2.173575 35 H 5.594874 6.364032 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906645 2.184959 2.662871 37 H 9.652970 7.958313 6.555196 5.661019 6.775030 38 H 11.450485 9.888708 8.170373 7.317115 8.344239 39 H 13.592615 12.154194 10.243026 9.413916 10.328702 40 H 12.348778 11.493775 9.159899 8.402483 8.915602 41 H 9.914943 9.036224 6.734864 5.929262 6.484221 42 H 3.737849 3.331765 1.083346 2.174205 2.846757 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541752 4.672921 4.970163 4.255711 2.982605 22 C 4.477660 5.648436 6.065571 5.463702 4.270988 23 C 6.409070 7.601734 8.196471 7.757488 6.631768 24 C 6.519629 7.605298 7.969100 7.362840 6.276772 25 C 7.820448 8.817042 9.060657 8.394190 7.386410 26 C 8.935026 9.967885 10.305244 9.708649 8.692781 27 C 10.156714 11.126684 11.373095 10.733007 9.773911 28 C 10.394774 11.263644 11.339580 10.606150 9.728413 29 C 9.460371 10.265133 10.226470 9.421728 8.585557 30 C 8.139177 9.001237 9.030698 8.243692 7.338584 31 C 11.752283 12.573121 12.587753 11.835167 11.010181 32 H 4.711196 4.820893 5.014513 4.970341 4.786034 33 H 4.038453 5.139223 6.064688 6.009276 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844021 3.893364 2.680818 37 H 7.262564 8.460768 9.133947 8.766016 7.656206 38 H 8.974813 10.075889 10.551272 10.042987 8.984579 39 H 11.033702 12.027649 12.334387 11.736917 10.766975 40 H 9.877111 10.584380 10.405801 9.537261 8.792071 41 H 7.477799 8.271758 8.187966 7.327396 6.460650 42 H 4.063708 5.011429 5.099783 4.184248 2.939016 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010457 4.719319 3.011774 2.500729 1.397178 27 C 7.205016 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203006 4.253064 2.785264 29 C 6.454878 5.534888 4.956617 3.746843 2.414286 30 C 5.092367 4.154119 3.784283 2.471717 1.397916 31 C 8.775005 7.728047 6.605788 5.681092 4.213312 32 H 6.493450 7.732352 9.825940 9.944630 11.274392 33 H 4.644019 5.315294 6.714486 7.299640 8.749057 34 H 3.870530 4.583444 6.219694 6.559725 7.924878 35 H 6.000108 7.053456 9.130954 8.871199 9.900870 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931295 38 H 6.191050 4.831543 2.704730 2.735678 2.158687 39 H 8.137433 6.859310 5.045370 4.639825 3.394118 40 H 6.934152 6.174696 5.898707 4.612131 3.394926 41 H 4.461771 3.764199 4.055199 2.659209 2.141463 42 H 2.690030 3.883689 6.084165 5.897227 7.090285 43 H 2.824691 3.557195 5.283770 5.475853 6.797069 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381501 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433707 13.669891 13.855808 12.831342 11.510482 33 H 9.619306 10.968797 11.509257 10.800013 9.427966 34 H 8.924535 10.201568 10.579957 9.758797 8.417816 35 H 11.140974 12.162610 12.076066 10.946871 9.806296 36 H 6.237845 7.306336 7.293499 6.203943 4.908273 37 H 2.876026 4.206238 5.250976 5.289527 4.302835 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288230 9.436561 9.547713 8.533208 7.248832 43 H 7.799597 9.052607 9.415952 8.609926 7.284281 31 32 33 34 35 31 C 0.000000 32 H 15.207853 0.000000 33 H 12.928812 4.153570 0.000000 34 H 11.964325 4.994226 3.572078 0.000000 35 H 13.280477 5.614155 7.027089 4.251232 0.000000 36 H 8.608951 6.639790 5.408614 4.507400 5.821528 37 H 6.581283 10.686170 7.341754 6.964656 10.052455 38 H 4.567735 12.459286 9.360131 8.835122 11.415560 39 H 2.664615 14.568423 11.695904 11.010597 13.124809 40 H 2.667203 13.149479 11.415266 10.275588 11.068281 41 H 4.584696 10.739302 8.978307 7.870142 8.950776 42 H 10.869886 4.577122 3.827890 4.524858 6.133985 43 H 10.791521 5.146400 2.780894 4.434263 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589912 2.204809 0.000000 39 H 8.304152 4.648185 2.447511 0.000000 40 H 6.526459 6.310843 4.945002 4.290606 0.000000 41 H 4.100058 4.783136 4.286676 4.943769 2.473746 42 H 2.673122 7.055217 8.455040 10.365366 8.872135 43 H 3.378779 6.106327 7.748875 9.869326 9.142173 41 42 43 41 H 0.000000 42 H 6.512733 0.000000 43 H 6.771166 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356219 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708439000 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356317079 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2047 1763. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2552. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3232 1777. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000525 -0.000000137 -0.000000314 2 9 -0.000001740 0.000001571 0.000000679 3 9 0.000000256 -0.000000033 0.000000078 4 8 -0.000001159 0.000000030 -0.000000426 5 1 -0.000001227 0.000000367 -0.000000157 6 7 -0.000002105 -0.000000195 -0.000001009 7 7 -0.000001084 -0.000000332 -0.000000708 8 7 -0.000001189 -0.000000419 -0.000000843 9 7 0.000000606 -0.000000163 0.000000089 10 7 0.000003290 -0.000000414 0.000000926 11 6 -0.000001679 -0.000000217 -0.000000828 12 6 -0.000001784 -0.000000339 -0.000000970 13 6 -0.000000661 -0.000000527 -0.000000700 14 6 -0.000000627 -0.000000021 -0.000000323 15 6 -0.000000657 0.000000361 0.000000115 16 6 -0.000001176 0.000000811 0.000000244 17 6 -0.000001228 0.000001192 0.000000560 18 6 -0.000000749 0.000001213 0.000000748 19 6 -0.000000248 0.000000832 0.000000586 20 6 -0.000000206 0.000000404 0.000000278 21 6 -0.000000053 -0.000000081 -0.000000107 22 6 0.000000025 -0.000000151 -0.000000080 23 6 0.000000015 -0.000000203 -0.000000189 24 6 0.000000621 -0.000000216 0.000000061 25 6 0.000001160 -0.000000253 0.000000222 26 6 0.000001184 -0.000000336 0.000000179 27 6 0.000001716 -0.000000369 0.000000355 28 6 0.000002268 -0.000000337 0.000000601 29 6 0.000002271 -0.000000267 0.000000664 30 6 0.000001716 -0.000000226 0.000000473 31 6 0.000002846 -0.000000391 0.000000748 32 1 -0.000001769 -0.000000116 -0.000000786 33 1 -0.000001960 -0.000000380 -0.000001095 34 1 -0.000001582 0.000000818 0.000000092 35 1 -0.000000772 0.000001544 0.000001035 36 1 0.000000366 -0.000000132 0.000000035 37 1 -0.000000110 -0.000000223 -0.000000248 38 1 0.000000761 -0.000000356 -0.000000007 39 1 0.000001737 -0.000000430 0.000000299 40 1 0.000002686 -0.000000242 0.000000835 41 1 0.000001709 -0.000000166 0.000000522 42 1 -0.000000239 -0.000000652 -0.000000656 43 1 -0.000000704 -0.000000818 -0.000000977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003290 RMS 0.000000947 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 0.000000010 Search for a local minimum. Step number 225 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= 2.41D-11 DEPred=-3.16D-12 R=-7.62D+00 Trust test=-7.62D+00 RLast= 7.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-2.24366784D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001940 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 -0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 -0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91887 -0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 -0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 -0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 -0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 -0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13432 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85223 -0.00000 0.00000 -0.00000 -0.00000 -2.85223 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09301 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90183 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 -0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00000 -0.00000 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07766 -0.00000 0.00000 -0.00003 -0.00003 -3.07769 D80 0.06461 -0.00000 0.00000 -0.00003 -0.00003 0.06458 D81 0.07535 -0.00000 0.00000 -0.00003 -0.00003 0.07531 D82 -3.06557 -0.00000 0.00000 -0.00003 -0.00003 -3.06560 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00000 -0.00000 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 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=-2.395376D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233978 5.336064 7.763115 2 9 0 -0.209403 7.358270 1.454106 3 9 0 3.029549 10.099841 4.840813 4 8 0 2.783135 5.893664 5.091164 5 1 0 1.838048 5.707570 5.036013 6 7 0 4.851967 6.240115 1.504167 7 7 0 4.808762 8.241238 2.550050 8 7 0 4.710840 7.232908 3.444442 9 7 0 1.916310 7.709220 8.767770 10 7 0 -0.156716 9.187810 15.911224 11 6 0 4.895024 7.593332 1.406764 12 6 0 4.725922 6.052026 2.801494 13 6 0 4.463371 7.507983 4.834621 14 6 0 2.973945 7.286569 5.178664 15 6 0 2.074389 8.054478 4.161653 16 6 0 1.282075 7.344781 3.260265 17 6 0 0.549352 8.050803 2.323642 18 6 0 0.525397 9.443962 2.303933 19 6 0 1.347035 10.131585 3.171368 20 6 0 2.119879 9.440129 4.055791 21 6 0 2.621985 7.813804 6.505054 22 6 0 2.249859 7.098283 7.625130 23 6 0 1.780212 5.496557 9.376804 24 6 0 1.658578 6.838349 9.749277 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069389 6.441028 12.146910 27 6 0 0.701806 6.917129 13.391355 28 6 0 0.532259 8.290732 13.584710 29 6 0 0.734608 9.179572 12.524847 30 6 0 1.101631 8.693341 11.284920 31 6 0 0.152069 8.786247 14.868939 32 1 0 4.999119 8.114561 0.469851 33 1 0 4.645943 5.110883 3.316837 34 1 0 1.267083 6.266244 3.226289 35 1 0 -0.180098 9.936447 1.642544 36 1 0 2.637967 8.887359 6.627330 37 1 0 1.614065 4.623521 9.985538 38 1 0 1.201883 5.376798 12.016265 39 1 0 0.547000 6.233939 14.213251 40 1 0 0.602793 10.240439 12.678928 41 1 0 1.259900 9.370018 10.458569 42 1 0 4.745250 8.537399 5.020324 43 1 0 5.057015 6.840063 5.455604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061376 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443751 4.555198 0.964812 0.000000 6 N 6.844385 5.183652 5.417739 4.155315 4.673462 7 N 6.499662 5.211785 3.444938 4.008931 4.628675 8 N 5.327644 5.309043 3.604982 2.867283 3.621144 9 N 2.596559 7.624402 4.730261 4.191070 4.235416 10 N 9.324325 14.572516 11.555868 11.686223 11.591435 11 C 7.251181 5.110056 4.642766 4.574249 5.106138 12 C 5.598220 5.280072 4.839557 3.007007 3.667634 13 C 4.273582 5.769325 2.962028 2.344149 3.189728 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515061 3.609878 2.357350 2.456711 2.515620 16 C 5.021626 2.342412 3.625211 2.776889 2.478477 17 C 6.308379 1.345883 4.084861 4.159593 3.808994 18 C 7.042496 2.369018 3.624460 5.046845 4.811230 19 C 6.698346 3.614244 2.370423 4.869083 4.825962 20 C 5.531783 4.065520 1.370758 3.753574 3.869401 21 C 2.805791 5.808299 2.856881 2.389977 2.684933 22 C 1.767684 6.648090 4.167697 2.855954 2.967693 23 C 1.683940 8.378167 6.582271 4.419306 4.346302 24 C 2.555932 8.518776 6.050613 4.884166 4.850334 25 C 3.983919 9.739921 7.053200 6.339976 6.281831 26 C 4.668498 10.807992 8.402868 7.281489 7.189830 27 C 6.043543 11.980101 9.415935 8.618155 8.518558 28 C 6.746620 12.188974 9.271736 9.107838 9.025411 29 C 6.300378 11.259201 8.072053 8.381724 8.327966 30 C 4.995661 10.007303 6.871799 7.002018 6.964624 31 C 8.168895 13.495462 10.515167 10.530642 10.440652 32 H 8.279960 5.354384 5.189012 5.585651 6.052752 33 H 5.063365 5.665237 5.461221 2.689059 3.346024 34 H 4.731058 2.552091 4.517681 2.432074 1.978185 35 H 8.028242 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142714 7.646037 5.189883 5.071798 38 H 4.376776 10.838688 8.782632 7.122116 7.016982 39 H 6.727282 12.830902 10.437952 9.398327 9.282541 40 H 7.132944 11.617366 8.206398 9.012353 8.971450 41 H 4.948443 9.342716 5.934938 6.573760 6.569011 42 H 4.906927 6.217463 2.327462 3.293060 4.057093 43 H 3.944129 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031094 0.000000 10 N 15.535092 14.285410 13.525361 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799755 14.336607 13 C 3.584748 2.424092 1.438577 4.690168 12.118504 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621744 12.013105 16 C 4.128959 3.707501 3.435530 5.555870 12.865210 17 C 4.739476 4.269672 4.386699 6.596366 13.653340 18 C 5.442745 4.455820 4.869030 6.835580 13.626784 19 C 5.496149 3.992868 4.448829 6.124675 12.862966 20 C 4.920892 3.306763 3.458128 5.023966 12.074678 21 C 5.697209 4.539466 3.750746 2.372510 9.903793 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483335 7.956756 6.840790 2.298984 7.750850 24 C 8.862137 7.982521 7.015905 1.337236 6.839945 25 C 10.280803 9.280531 8.375348 2.432201 5.372172 26 C 11.296736 10.455783 9.466793 3.707313 4.818527 27 C 12.609022 11.668516 10.729080 4.845613 3.498969 28 C 12.992476 11.834469 11.018374 5.045460 2.586909 29 C 12.126353 10.815534 10.102162 4.204043 3.501724 30 C 10.758553 9.499746 8.753990 2.822806 4.819816 31 C 14.394060 13.180927 12.398160 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314732 33 H 2.145550 3.227011 2.126848 6.626834 14.082096 34 H 3.977157 4.111130 3.583502 5.762958 13.094667 35 H 6.245294 5.346589 5.871732 7.753987 14.288324 36 H 6.177095 4.664122 4.143041 2.547604 9.700062 37 H 9.221228 8.864562 7.693169 3.331043 7.686491 38 H 11.161212 10.527290 9.446379 4.062428 5.616076 39 H 13.418405 12.578638 11.588906 5.805577 3.479034 40 H 12.606878 11.148146 10.545000 4.840408 3.483190 41 H 10.143006 8.741467 8.103963 2.459253 5.636616 42 H 4.201460 2.488775 2.046042 4.767822 11.960936 43 H 4.001980 3.235301 2.078205 4.646494 11.917000 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706990 3.553291 2.558529 1.394249 17 C 4.464841 4.654803 4.681796 3.822807 2.388312 18 C 4.829429 5.421920 5.065573 4.349001 2.789473 19 C 4.705824 5.310037 4.400141 3.843200 2.413313 20 C 4.257867 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522048 3.585308 2.558310 3.597329 23 C 8.810225 7.226372 5.645937 4.717364 5.816125 24 C 8.980095 7.635352 5.698168 4.777196 5.733535 25 C 10.333737 9.060110 7.016695 6.142638 7.003922 26 C 11.459233 10.042826 8.131856 7.273151 8.208385 27 C 12.714982 11.361649 9.365692 8.529209 9.400264 28 C 12.954631 11.784582 9.624469 8.810890 9.551335 29 C 11.976519 10.966117 8.708471 7.909772 8.544230 30 C 10.638506 9.595861 7.369717 6.539949 7.217710 31 C 14.323017 13.191638 10.995854 10.203600 10.903063 32 H 1.077182 3.124939 4.439164 5.192284 4.710314 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270104 3.491405 3.787466 2.786791 2.173575 35 H 5.594876 6.364034 6.135845 5.428995 3.869163 36 H 5.832934 5.199586 2.906645 2.184959 2.662870 37 H 9.652970 7.958314 6.555197 5.661019 6.775028 38 H 11.450495 9.888720 8.170390 7.317118 8.344230 39 H 13.592622 12.154204 10.243039 9.413918 10.328693 40 H 12.348770 11.493768 9.159887 8.402481 8.915605 41 H 9.914934 9.036215 6.734849 5.929259 6.484227 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672920 4.970162 4.255710 2.982605 22 C 4.477658 5.648433 6.065568 5.463700 4.270986 23 C 6.409066 7.601729 8.196467 7.757485 6.631766 24 C 6.519626 7.605294 7.969095 7.362836 6.276771 25 C 7.820444 8.817036 9.060651 8.394186 7.386407 26 C 8.935014 9.967869 10.305228 9.708638 8.692775 27 C 10.156702 11.126668 11.373079 10.732995 9.773905 28 C 10.394769 11.263637 11.339573 10.606144 9.728410 29 C 9.460374 10.265137 10.226473 9.421729 8.585557 30 C 8.139181 9.001243 9.030703 8.243694 7.338585 31 C 11.752278 12.573113 12.587745 11.835161 11.010177 32 H 4.711198 4.820895 5.014514 4.970341 4.786033 33 H 4.038455 5.139225 6.064689 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893363 2.680818 37 H 7.262560 8.460764 9.133942 8.766013 7.656204 38 H 8.974795 10.075865 10.551249 10.042972 8.984572 39 H 11.033685 12.027627 12.334365 11.736902 10.766968 40 H 9.877119 10.584391 10.405810 9.537267 8.792073 41 H 7.477812 8.271774 8.187982 7.327406 6.460654 42 H 4.063709 5.011430 5.099784 4.184248 2.939017 43 H 4.395956 5.620863 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010458 4.719320 3.011774 2.500730 1.397178 27 C 7.205017 5.973160 4.392905 3.766477 2.413976 28 C 7.397023 6.315748 5.203007 4.253064 2.785264 29 C 6.454876 5.534887 4.956618 3.746843 2.414286 30 C 5.092365 4.154118 3.784285 2.471717 1.397916 31 C 8.775004 7.728047 6.605790 5.681092 4.213312 32 H 6.493450 7.732352 9.825941 9.944631 11.274392 33 H 4.644019 5.315296 6.714489 7.299642 8.749059 34 H 3.870529 4.583442 6.219690 6.559722 7.924874 35 H 6.000106 7.053453 9.130948 8.871193 9.900863 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478534 1.077196 2.227838 2.931297 38 H 6.191054 4.831545 2.704730 2.735678 2.158688 39 H 8.137435 6.859311 5.045370 4.639825 3.394118 40 H 6.934149 6.174694 5.898709 4.612131 3.394926 41 H 4.461767 3.764197 4.055200 2.659209 2.141463 42 H 2.690030 3.883690 6.084167 5.897229 7.090287 43 H 2.824692 3.557196 5.283773 5.475856 6.797073 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422923 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447207 3.708840 32 H 12.433712 13.669894 13.855808 12.831338 11.510478 33 H 9.619314 10.968804 11.509260 10.800010 9.427963 34 H 8.924522 10.201557 10.579953 9.758801 8.417820 35 H 11.140954 12.162590 12.076057 10.946874 9.806301 36 H 6.237847 7.306337 7.293498 6.203940 4.908270 37 H 2.876027 4.206239 5.250979 5.289530 4.302838 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288241 9.436571 9.547714 8.533200 7.248823 43 H 7.799612 9.052620 9.415956 8.609918 7.284272 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928815 4.153570 0.000000 34 H 11.964320 4.994228 3.572080 0.000000 35 H 13.280467 5.614158 7.027091 4.251232 0.000000 36 H 8.608950 6.639789 5.408614 4.507400 5.821526 37 H 6.581285 10.686171 7.341756 6.964652 10.052450 38 H 4.567735 12.459295 9.360145 8.835103 11.415531 39 H 2.664615 14.568429 11.695915 11.010581 13.124782 40 H 2.667203 13.149472 11.415260 10.275597 11.068293 41 H 4.584696 10.739293 8.978300 7.870155 8.950795 42 H 10.869887 4.577122 3.827890 4.524859 6.133986 43 H 10.791524 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589917 2.204807 0.000000 39 H 8.304154 4.648185 2.447511 0.000000 40 H 6.526454 6.310847 4.945001 4.290606 0.000000 41 H 4.100052 4.783140 4.286676 4.943769 2.473745 42 H 2.673122 7.055218 8.455060 10.365381 8.872120 43 H 3.378780 6.106330 7.748901 9.869346 9.142158 41 42 43 41 H 0.000000 42 H 6.512713 0.000000 43 H 6.771146 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356216 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709203896 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357081982 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1150. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1218 919. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1150. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3232 1777. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000541 -0.000000144 -0.000000344 2 9 -0.000001732 0.000001591 0.000000697 3 9 0.000000249 -0.000000017 0.000000078 4 8 -0.000001136 0.000000031 -0.000000415 5 1 -0.000001232 0.000000375 -0.000000159 6 7 -0.000002122 -0.000000214 -0.000000995 7 7 -0.000001100 -0.000000335 -0.000000715 8 7 -0.000001166 -0.000000426 -0.000000805 9 7 0.000000606 -0.000000167 0.000000094 10 7 0.000003295 -0.000000417 0.000000920 11 6 -0.000001658 -0.000000200 -0.000000829 12 6 -0.000001788 -0.000000337 -0.000000997 13 6 -0.000000651 -0.000000525 -0.000000714 14 6 -0.000000637 -0.000000073 -0.000000262 15 6 -0.000000682 0.000000445 0.000000070 16 6 -0.000001211 0.000000808 0.000000220 17 6 -0.000001227 0.000001200 0.000000550 18 6 -0.000000739 0.000001199 0.000000754 19 6 -0.000000233 0.000000763 0.000000603 20 6 -0.000000215 0.000000420 0.000000263 21 6 -0.000000036 -0.000000122 -0.000000106 22 6 0.000000063 -0.000000114 -0.000000108 23 6 0.000000008 -0.000000203 -0.000000153 24 6 0.000000577 -0.000000208 0.000000042 25 6 0.000001181 -0.000000261 0.000000243 26 6 0.000001186 -0.000000328 0.000000175 27 6 0.000001742 -0.000000372 0.000000350 28 6 0.000002274 -0.000000342 0.000000582 29 6 0.000002253 -0.000000267 0.000000644 30 6 0.000001713 -0.000000222 0.000000475 31 6 0.000002827 -0.000000376 0.000000791 32 1 -0.000001767 -0.000000115 -0.000000790 33 1 -0.000001962 -0.000000383 -0.000001090 34 1 -0.000001582 0.000000821 0.000000090 35 1 -0.000000772 0.000001546 0.000001029 36 1 0.000000374 -0.000000125 0.000000033 37 1 -0.000000109 -0.000000234 -0.000000230 38 1 0.000000780 -0.000000366 -0.000000014 39 1 0.000001742 -0.000000431 0.000000309 40 1 0.000002678 -0.000000241 0.000000836 41 1 0.000001696 -0.000000169 0.000000513 42 1 -0.000000240 -0.000000646 -0.000000651 43 1 -0.000000706 -0.000000819 -0.000000983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003295 RMS 0.000000946 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 226 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= -9.09D-12 DEPred=-2.40D-12 R= 3.80D+00 Trust test= 3.80D+00 RLast= 6.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-2.38902599D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002037 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 -0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 -0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 0.00000 0.00000 2.91887 R19 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 -0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 -0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 -0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 -0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 -0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 -0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 -0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 -0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 -0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 -0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13431 D5 -2.85223 0.00000 0.00000 0.00000 0.00000 -2.85223 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09301 D46 -3.03093 0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90183 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00000 0.00000 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07769 0.00000 0.00000 0.00003 0.00003 -3.07766 D80 0.06458 0.00000 0.00000 0.00003 0.00003 0.06461 D81 0.07531 0.00000 0.00000 0.00003 0.00003 0.07535 D82 -3.06560 0.00000 0.00000 0.00003 0.00003 -3.06557 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 -0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? 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=-2.631661D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233967 5.336064 7.763113 2 9 0 -0.209398 7.358286 1.454099 3 9 0 3.029557 10.099841 4.840815 4 8 0 2.783125 5.893664 5.091162 5 1 0 1.838037 5.707574 5.036010 6 7 0 4.851964 6.240107 1.504169 7 7 0 4.808767 8.241230 2.550052 8 7 0 4.710838 7.232900 3.444445 9 7 0 1.916308 7.709221 8.767770 10 7 0 -0.156710 9.187807 15.911227 11 6 0 4.895027 7.593324 1.406767 12 6 0 4.725916 6.052018 2.801496 13 6 0 4.463368 7.507976 4.834623 14 6 0 2.973941 7.286568 5.178664 15 6 0 2.074390 8.054482 4.161651 16 6 0 1.282075 7.344789 3.260261 17 6 0 0.549358 8.050814 2.323637 18 6 0 0.525409 9.443974 2.303929 19 6 0 1.347048 10.131593 3.171366 20 6 0 2.119887 9.440133 4.055791 21 6 0 2.621982 7.813804 6.505053 22 6 0 2.249853 7.098283 7.625130 23 6 0 1.780202 5.496557 9.376803 24 6 0 1.658574 6.838349 9.749277 25 6 0 1.271825 7.320941 11.080665 26 6 0 1.069424 6.441030 12.146919 27 6 0 0.701843 6.917131 13.391366 28 6 0 0.532261 8.290731 13.584712 29 6 0 0.734574 9.179568 12.524840 30 6 0 1.101596 8.693339 11.284912 31 6 0 0.152073 8.786245 14.868941 32 1 0 4.999126 8.114553 0.469854 33 1 0 4.645932 5.110875 3.316839 34 1 0 1.267080 6.266252 3.226285 35 1 0 -0.180082 9.936463 1.642538 36 1 0 2.637969 8.887359 6.627331 37 1 0 1.614051 4.623522 9.985536 38 1 0 1.201948 5.376803 12.016281 39 1 0 0.547066 6.233943 14.213268 40 1 0 0.602732 10.240433 12.678915 41 1 0 1.259837 9.370014 10.458555 42 1 0 4.745252 8.537390 5.020327 43 1 0 5.057009 6.840054 5.455607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061379 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780624 4.443752 4.555198 0.964812 0.000000 6 N 6.844383 5.183649 5.417741 4.155314 4.673462 7 N 6.499661 5.211783 3.444940 4.008931 4.628675 8 N 5.327643 5.309042 3.604984 2.867283 3.621144 9 N 2.596559 7.624406 4.730260 4.191070 4.235417 10 N 9.324324 14.572525 11.555870 11.686223 11.591436 11 C 7.251180 5.110053 4.642768 4.574248 5.106138 12 C 5.598218 5.280070 4.839558 3.007006 3.667634 13 C 4.273581 5.769324 2.962029 2.344149 3.189729 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515063 3.609878 2.357350 2.456711 2.515620 16 C 5.021629 2.342412 3.625211 2.776889 2.478478 17 C 6.308382 1.345883 4.084861 4.159593 3.808994 18 C 7.042499 2.369018 3.624460 5.046846 4.811231 19 C 6.698348 3.614244 2.370423 4.869083 4.825962 20 C 5.531784 4.065521 1.370758 3.753574 3.869401 21 C 2.805792 5.808300 2.856881 2.389977 2.684933 22 C 1.767684 6.648093 4.167697 2.855954 2.967694 23 C 1.683940 8.378173 6.582271 4.419305 4.346304 24 C 2.555932 8.518781 6.050613 4.884166 4.850335 25 C 3.983919 9.739928 7.053200 6.339976 6.281832 26 C 4.668497 10.808013 8.402866 7.281489 7.189837 27 C 6.043542 11.980122 9.415934 8.618155 8.518564 28 C 6.746620 12.188982 9.271737 9.107838 9.025412 29 C 6.300377 11.259195 8.072056 8.381724 8.327962 30 C 4.995661 10.007296 6.871802 7.002018 6.964619 31 C 8.168894 13.495471 10.515168 10.530642 10.440653 32 H 8.279960 5.354382 5.189014 5.585651 6.052752 33 H 5.063363 5.665235 5.461222 2.689058 3.346023 34 H 4.731060 2.552091 4.517681 2.432074 1.978186 35 H 8.028246 2.585220 4.534032 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142720 7.646036 5.189884 5.071800 38 H 4.376775 10.838720 8.782628 7.122116 7.016994 39 H 6.727282 12.830931 10.437950 9.398328 9.282550 40 H 7.132943 11.617351 8.206403 9.012353 8.971443 41 H 4.948443 9.342694 5.934943 6.573759 6.569001 42 H 4.906926 6.217462 2.327463 3.293061 4.057093 43 H 3.944127 6.634431 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799754 14.336606 13 C 3.584748 2.424092 1.438577 4.690167 12.118503 14 C 4.257224 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621745 12.013108 16 C 4.128957 3.707500 3.435529 5.555873 12.865216 17 C 4.739474 4.269671 4.386698 6.596370 13.653348 18 C 5.442744 4.455819 4.869029 6.835584 13.626793 19 C 5.496148 3.992868 4.448829 6.124678 12.862973 20 C 4.920893 3.306764 3.458129 5.023968 12.074682 21 C 5.697208 4.539466 3.750746 2.372510 9.903793 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483333 7.956755 6.840788 2.298984 7.750849 24 C 8.862135 7.982520 7.015903 1.337236 6.839944 25 C 10.280801 9.280530 8.375347 2.432201 5.372172 26 C 11.296730 10.455776 9.466785 3.707312 4.818527 27 C 12.609017 11.668510 10.729072 4.845613 3.498969 28 C 12.992475 11.834469 11.018373 5.045460 2.586909 29 C 12.126357 10.815540 10.102167 4.204044 3.501724 30 C 10.758556 9.499752 8.753996 2.822808 4.819816 31 C 14.394059 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314733 33 H 2.145550 3.227011 2.126848 6.626832 14.082094 34 H 3.977155 4.111129 3.583501 5.762961 13.094672 35 H 6.245292 5.346588 5.871731 7.753992 14.288335 36 H 6.177095 4.664123 4.143041 2.547604 9.700063 37 H 9.221227 8.864561 7.693168 3.331043 7.686488 38 H 11.161201 10.527277 9.446364 4.062426 5.616076 39 H 13.418397 12.578628 11.588894 5.805576 3.479034 40 H 12.606884 11.148157 10.545010 4.840410 3.483190 41 H 10.143013 8.741479 8.103975 2.459256 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960935 43 H 4.001980 3.235300 2.078205 4.646491 11.916996 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068247 3.706988 3.553290 2.558529 1.394249 17 C 4.464840 4.654801 4.681795 3.822807 2.388312 18 C 4.829428 5.421918 5.065572 4.349001 2.789473 19 C 4.705824 5.310036 4.400141 3.843200 2.413313 20 C 4.257868 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522046 3.585307 2.558310 3.597331 23 C 8.810224 7.226370 5.645935 4.717364 5.816127 24 C 8.980094 7.635350 5.698166 4.777196 5.733537 25 C 10.333736 9.060108 7.016693 6.142638 7.003924 26 C 11.459227 10.042818 8.131845 7.273149 8.208391 27 C 12.714977 11.361643 9.365683 8.529208 9.400270 28 C 12.954631 11.784580 9.624467 8.810891 9.551338 29 C 11.976523 10.966121 8.708477 7.909774 8.544230 30 C 10.638511 9.595864 7.369724 6.539950 7.217708 31 C 14.323017 13.191636 10.995853 10.203600 10.903066 32 H 1.077182 3.124939 4.439164 5.192285 4.710314 33 H 3.142129 1.075976 2.843078 3.315959 3.998920 34 H 4.270102 3.491403 3.787465 2.786791 2.173575 35 H 5.594874 6.364032 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906645 2.184959 2.662871 37 H 9.652970 7.958313 6.555196 5.661019 6.775030 38 H 11.450485 9.888707 8.170372 7.317115 8.344239 39 H 13.592614 12.154194 10.243026 9.413916 10.328702 40 H 12.348778 11.493775 9.159899 8.402483 8.915601 41 H 9.914944 9.036224 6.734865 5.929262 6.484220 42 H 3.737849 3.331765 1.083346 2.174205 2.846757 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541752 4.672921 4.970163 4.255711 2.982605 22 C 4.477660 5.648436 6.065571 5.463702 4.270988 23 C 6.409070 7.601734 8.196472 7.757488 6.631768 24 C 6.519629 7.605299 7.969100 7.362840 6.276773 25 C 7.820448 8.817042 9.060657 8.394191 7.386410 26 C 8.935026 9.967886 10.305245 9.708649 8.692781 27 C 10.156714 11.126685 11.373096 10.733007 9.773911 28 C 10.394774 11.263644 11.339580 10.606150 9.728413 29 C 9.460370 10.265133 10.226470 9.421728 8.585557 30 C 8.139176 9.001237 9.030698 8.243691 7.338584 31 C 11.752284 12.573121 12.587753 11.835167 11.010181 32 H 4.711196 4.820893 5.014513 4.970341 4.786034 33 H 4.038453 5.139223 6.064688 6.009276 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262564 8.460769 9.133947 8.766016 7.656206 38 H 8.974814 10.075890 10.551273 10.042987 8.984579 39 H 11.033702 12.027650 12.334388 11.736918 10.766976 40 H 9.877111 10.584379 10.405800 9.537261 8.792071 41 H 7.477798 8.271757 8.187965 7.327395 6.460649 42 H 4.063708 5.011429 5.099783 4.184248 2.939016 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010457 4.719319 3.011774 2.500729 1.397178 27 C 7.205016 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203006 4.253064 2.785264 29 C 6.454879 5.534888 4.956617 3.746843 2.414286 30 C 5.092367 4.154119 3.784283 2.471717 1.397916 31 C 8.775005 7.728047 6.605788 5.681092 4.213312 32 H 6.493450 7.732352 9.825940 9.944630 11.274392 33 H 4.644019 5.315294 6.714486 7.299640 8.749057 34 H 3.870530 4.583444 6.219694 6.559725 7.924878 35 H 6.000108 7.053457 9.130954 8.871199 9.900870 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931295 38 H 6.191050 4.831543 2.704730 2.735678 2.158687 39 H 8.137433 6.859310 5.045370 4.639825 3.394118 40 H 6.934153 6.174696 5.898707 4.612131 3.394926 41 H 4.461771 3.764199 4.055199 2.659209 2.141463 42 H 2.690030 3.883689 6.084165 5.897227 7.090285 43 H 2.824691 3.557195 5.283769 5.475853 6.797069 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381501 0.000000 31 C 3.708230 2.445213 1.428048 2.447207 3.708840 32 H 12.433707 13.669891 13.855808 12.831343 11.510483 33 H 9.619305 10.968796 11.509257 10.800013 9.427967 34 H 8.924535 10.201569 10.579957 9.758797 8.417815 35 H 11.140975 12.162610 12.076066 10.946871 9.806295 36 H 6.237845 7.306336 7.293499 6.203943 4.908273 37 H 2.876026 4.206238 5.250976 5.289527 4.302835 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288229 9.436561 9.547713 8.533208 7.248832 43 H 7.799596 9.052606 9.415952 8.609926 7.284281 31 32 33 34 35 31 C 0.000000 32 H 15.207853 0.000000 33 H 12.928812 4.153570 0.000000 34 H 11.964325 4.994226 3.572078 0.000000 35 H 13.280477 5.614155 7.027089 4.251232 0.000000 36 H 8.608951 6.639790 5.408614 4.507400 5.821528 37 H 6.581283 10.686170 7.341754 6.964656 10.052455 38 H 4.567735 12.459286 9.360130 8.835123 11.415561 39 H 2.664615 14.568423 11.695903 11.010598 13.124810 40 H 2.667203 13.149480 11.415266 10.275588 11.068280 41 H 4.584696 10.739302 8.978308 7.870141 8.950775 42 H 10.869886 4.577122 3.827890 4.524858 6.133985 43 H 10.791521 5.146400 2.780894 4.434263 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589912 2.204809 0.000000 39 H 8.304151 4.648185 2.447511 0.000000 40 H 6.526459 6.310843 4.945002 4.290606 0.000000 41 H 4.100058 4.783136 4.286676 4.943769 2.473746 42 H 2.673122 7.055217 8.455039 10.365365 8.872136 43 H 3.378779 6.106327 7.748873 9.869325 9.142174 41 42 43 41 H 0.000000 42 H 6.512734 0.000000 43 H 6.771167 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356219 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708432820 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356310898 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 546. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1896 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 546. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3285 1771. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000525 -0.000000136 -0.000000316 2 9 -0.000001739 0.000001571 0.000000680 3 9 0.000000268 -0.000000022 0.000000089 4 8 -0.000001158 0.000000033 -0.000000425 5 1 -0.000001229 0.000000365 -0.000000157 6 7 -0.000002105 -0.000000196 -0.000001009 7 7 -0.000001085 -0.000000335 -0.000000707 8 7 -0.000001186 -0.000000416 -0.000000842 9 7 0.000000607 -0.000000163 0.000000083 10 7 0.000003291 -0.000000416 0.000000922 11 6 -0.000001678 -0.000000217 -0.000000828 12 6 -0.000001785 -0.000000338 -0.000000971 13 6 -0.000000664 -0.000000527 -0.000000703 14 6 -0.000000625 -0.000000015 -0.000000321 15 6 -0.000000657 0.000000350 0.000000115 16 6 -0.000001175 0.000000814 0.000000246 17 6 -0.000001226 0.000001201 0.000000561 18 6 -0.000000749 0.000001212 0.000000750 19 6 -0.000000257 0.000000831 0.000000576 20 6 -0.000000218 0.000000393 0.000000267 21 6 -0.000000052 -0.000000088 -0.000000110 22 6 0.000000024 -0.000000148 -0.000000075 23 6 0.000000016 -0.000000208 -0.000000188 24 6 0.000000619 -0.000000214 0.000000057 25 6 0.000001160 -0.000000252 0.000000226 26 6 0.000001183 -0.000000339 0.000000180 27 6 0.000001716 -0.000000370 0.000000354 28 6 0.000002269 -0.000000338 0.000000601 29 6 0.000002272 -0.000000266 0.000000662 30 6 0.000001718 -0.000000223 0.000000470 31 6 0.000002843 -0.000000387 0.000000758 32 1 -0.000001769 -0.000000116 -0.000000786 33 1 -0.000001960 -0.000000381 -0.000001095 34 1 -0.000001582 0.000000819 0.000000093 35 1 -0.000000769 0.000001542 0.000001038 36 1 0.000000367 -0.000000131 0.000000035 37 1 -0.000000111 -0.000000224 -0.000000246 38 1 0.000000762 -0.000000356 -0.000000009 39 1 0.000001736 -0.000000431 0.000000300 40 1 0.000002687 -0.000000240 0.000000835 41 1 0.000001710 -0.000000167 0.000000522 42 1 -0.000000239 -0.000000653 -0.000000656 43 1 -0.000000704 -0.000000818 -0.000000977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003291 RMS 0.000000947 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 0.000000010 Search for a local minimum. Step number 227 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= 2.00D-11 DEPred=-2.63D-12 R=-7.60D+00 Trust test=-7.60D+00 RLast= 6.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-2.58214261D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002096 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 -0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91887 -0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 -0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 -0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 -0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 -0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 -0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85223 -0.00000 0.00000 -0.00000 -0.00000 -2.85223 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09301 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90183 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00000 -0.00000 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07766 -0.00000 0.00000 -0.00003 -0.00003 -3.07769 D80 0.06461 -0.00000 0.00000 -0.00003 -0.00003 0.06458 D81 0.07535 -0.00000 0.00000 -0.00003 -0.00003 0.07531 D82 -3.06557 -0.00000 0.00000 -0.00003 -0.00003 -3.06560 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00000 -0.00000 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 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=-2.789137D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233979 5.336064 7.763115 2 9 0 -0.209403 7.358270 1.454106 3 9 0 3.029549 10.099841 4.840812 4 8 0 2.783135 5.893664 5.091164 5 1 0 1.838048 5.707570 5.036013 6 7 0 4.851967 6.240115 1.504167 7 7 0 4.808762 8.241239 2.550049 8 7 0 4.710840 7.232908 3.444442 9 7 0 1.916310 7.709220 8.767770 10 7 0 -0.156716 9.187810 15.911224 11 6 0 4.895024 7.593332 1.406764 12 6 0 4.725922 6.052026 2.801494 13 6 0 4.463371 7.507984 4.834621 14 6 0 2.973945 7.286569 5.178664 15 6 0 2.074389 8.054478 4.161653 16 6 0 1.282075 7.344781 3.260265 17 6 0 0.549352 8.050802 2.323642 18 6 0 0.525396 9.443962 2.303933 19 6 0 1.347035 10.131585 3.171368 20 6 0 2.119879 9.440129 4.055791 21 6 0 2.621985 7.813804 6.505054 22 6 0 2.249859 7.098283 7.625130 23 6 0 1.780212 5.496556 9.376804 24 6 0 1.658578 6.838349 9.749277 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069388 6.441028 12.146909 27 6 0 0.701805 6.917129 13.391355 28 6 0 0.532259 8.290732 13.584710 29 6 0 0.734609 9.179572 12.524847 30 6 0 1.101632 8.693341 11.284920 31 6 0 0.152069 8.786247 14.868938 32 1 0 4.999119 8.114561 0.469851 33 1 0 4.645944 5.110883 3.316837 34 1 0 1.267083 6.266243 3.226289 35 1 0 -0.180099 9.936447 1.642545 36 1 0 2.637967 8.887359 6.627330 37 1 0 1.614065 4.623521 9.985538 38 1 0 1.201881 5.376798 12.016265 39 1 0 0.546998 6.233939 14.213250 40 1 0 0.602795 10.240439 12.678929 41 1 0 1.259901 9.370019 10.458570 42 1 0 4.745250 8.537399 5.020324 43 1 0 5.057015 6.840064 5.455604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061375 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443751 4.555198 0.964812 0.000000 6 N 6.844385 5.183652 5.417739 4.155315 4.673462 7 N 6.499662 5.211785 3.444938 4.008931 4.628675 8 N 5.327644 5.309043 3.604982 2.867283 3.621144 9 N 2.596559 7.624402 4.730261 4.191070 4.235416 10 N 9.324325 14.572516 11.555868 11.686223 11.591435 11 C 7.251181 5.110056 4.642766 4.574249 5.106138 12 C 5.598220 5.280073 4.839557 3.007007 3.667634 13 C 4.273582 5.769325 2.962028 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408634 1.950346 15 C 4.515061 3.609878 2.357350 2.456711 2.515620 16 C 5.021626 2.342412 3.625211 2.776889 2.478477 17 C 6.308379 1.345883 4.084861 4.159593 3.808994 18 C 7.042495 2.369018 3.624460 5.046845 4.811230 19 C 6.698346 3.614244 2.370423 4.869083 4.825962 20 C 5.531783 4.065520 1.370758 3.753574 3.869401 21 C 2.805791 5.808299 2.856881 2.389977 2.684933 22 C 1.767684 6.648090 4.167697 2.855954 2.967693 23 C 1.683940 8.378167 6.582271 4.419306 4.346302 24 C 2.555932 8.518775 6.050613 4.884166 4.850334 25 C 3.983919 9.739921 7.053200 6.339976 6.281830 26 C 4.668498 10.807991 8.402868 7.281489 7.189830 27 C 6.043543 11.980101 9.415935 8.618155 8.518558 28 C 6.746620 12.188974 9.271736 9.107838 9.025411 29 C 6.300378 11.259201 8.072053 8.381724 8.327966 30 C 4.995661 10.007304 6.871799 7.002018 6.964624 31 C 8.168895 13.495462 10.515167 10.530642 10.440652 32 H 8.279960 5.354384 5.189012 5.585651 6.052752 33 H 5.063365 5.665237 5.461221 2.689059 3.346024 34 H 4.731058 2.552091 4.517681 2.432074 1.978185 35 H 8.028242 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142714 7.646037 5.189883 5.071798 38 H 4.376776 10.838687 8.782632 7.122116 7.016982 39 H 6.727282 12.830901 10.437952 9.398327 9.282541 40 H 7.132944 11.617366 8.206398 9.012353 8.971451 41 H 4.948443 9.342716 5.934938 6.573760 6.569011 42 H 4.906927 6.217463 2.327462 3.293060 4.057093 43 H 3.944129 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799755 14.336607 13 C 3.584748 2.424092 1.438577 4.690168 12.118505 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621744 12.013105 16 C 4.128959 3.707501 3.435530 5.555870 12.865210 17 C 4.739476 4.269672 4.386699 6.596366 13.653340 18 C 5.442745 4.455820 4.869030 6.835580 13.626784 19 C 5.496149 3.992868 4.448829 6.124675 12.862966 20 C 4.920892 3.306764 3.458128 5.023966 12.074677 21 C 5.697209 4.539466 3.750746 2.372510 9.903793 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483335 7.956756 6.840790 2.298984 7.750850 24 C 8.862137 7.982521 7.015905 1.337236 6.839945 25 C 10.280803 9.280531 8.375348 2.432201 5.372172 26 C 11.296736 10.455783 9.466794 3.707313 4.818527 27 C 12.609022 11.668516 10.729080 4.845613 3.498969 28 C 12.992476 11.834469 11.018374 5.045460 2.586909 29 C 12.126353 10.815534 10.102162 4.204043 3.501724 30 C 10.758553 9.499746 8.753990 2.822806 4.819816 31 C 14.394060 13.180927 12.398160 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314732 33 H 2.145550 3.227011 2.126848 6.626834 14.082097 34 H 3.977157 4.111130 3.583502 5.762958 13.094667 35 H 6.245295 5.346590 5.871732 7.753987 14.288324 36 H 6.177095 4.664122 4.143041 2.547604 9.700062 37 H 9.221228 8.864562 7.693169 3.331043 7.686491 38 H 11.161212 10.527290 9.446379 4.062428 5.616076 39 H 13.418405 12.578638 11.588906 5.805577 3.479034 40 H 12.606878 11.148146 10.545000 4.840408 3.483190 41 H 10.143006 8.741467 8.103962 2.459253 5.636616 42 H 4.201460 2.488775 2.046042 4.767823 11.960936 43 H 4.001980 3.235301 2.078205 4.646494 11.917000 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706990 3.553291 2.558529 1.394249 17 C 4.464842 4.654803 4.681796 3.822807 2.388312 18 C 4.829429 5.421920 5.065573 4.349001 2.789473 19 C 4.705824 5.310037 4.400141 3.843200 2.413313 20 C 4.257867 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609422 2.504910 1.470089 2.418535 22 C 6.775696 5.522048 3.585308 2.558310 3.597329 23 C 8.810225 7.226372 5.645938 4.717364 5.816125 24 C 8.980095 7.635352 5.698168 4.777196 5.733535 25 C 10.333737 9.060110 7.016695 6.142638 7.003921 26 C 11.459233 10.042826 8.131856 7.273151 8.208384 27 C 12.714982 11.361650 9.365692 8.529209 9.400264 28 C 12.954631 11.784582 9.624469 8.810890 9.551335 29 C 11.976518 10.966117 8.708471 7.909772 8.544230 30 C 10.638506 9.595860 7.369716 6.539949 7.217710 31 C 14.323017 13.191638 10.995854 10.203600 10.903062 32 H 1.077182 3.124939 4.439164 5.192284 4.710314 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270104 3.491405 3.787466 2.786791 2.173575 35 H 5.594877 6.364034 6.135845 5.428994 3.869163 36 H 5.832934 5.199586 2.906645 2.184959 2.662870 37 H 9.652970 7.958314 6.555198 5.661019 6.775028 38 H 11.450495 9.888721 8.170391 7.317119 8.344230 39 H 13.592622 12.154204 10.243039 9.413918 10.328693 40 H 12.348770 11.493768 9.159887 8.402481 8.915605 41 H 9.914934 9.036215 6.734849 5.929259 6.484227 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672920 4.970162 4.255710 2.982605 22 C 4.477658 5.648433 6.065568 5.463700 4.270986 23 C 6.409066 7.601729 8.196467 7.757484 6.631766 24 C 6.519625 7.605293 7.969094 7.362836 6.276771 25 C 7.820443 8.817036 9.060651 8.394186 7.386407 26 C 8.935013 9.967868 10.305228 9.708637 8.692775 27 C 10.156702 11.126668 11.373079 10.732995 9.773905 28 C 10.394769 11.263637 11.339573 10.606144 9.728410 29 C 9.460374 10.265137 10.226473 9.421729 8.585557 30 C 8.139181 9.001243 9.030703 8.243694 7.338585 31 C 11.752278 12.573113 12.587745 11.835161 11.010177 32 H 4.711198 4.820895 5.014514 4.970342 4.786033 33 H 4.038455 5.139225 6.064689 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893363 2.680818 37 H 7.262560 8.460764 9.133942 8.766013 7.656204 38 H 8.974794 10.075864 10.551248 10.042971 8.984572 39 H 11.033685 12.027626 12.334364 11.736902 10.766968 40 H 9.877120 10.584391 10.405811 9.537267 8.792073 41 H 7.477812 8.271775 8.187982 7.327406 6.460654 42 H 4.063709 5.011431 5.099784 4.184249 2.939017 43 H 4.395956 5.620863 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010458 4.719320 3.011774 2.500730 1.397178 27 C 7.205017 5.973160 4.392905 3.766477 2.413976 28 C 7.397023 6.315748 5.203007 4.253064 2.785264 29 C 6.454876 5.534887 4.956618 3.746843 2.414286 30 C 5.092365 4.154118 3.784285 2.471717 1.397916 31 C 8.775004 7.728047 6.605790 5.681092 4.213312 32 H 6.493450 7.732352 9.825941 9.944631 11.274392 33 H 4.644019 5.315296 6.714489 7.299642 8.749060 34 H 3.870529 4.583442 6.219690 6.559721 7.924874 35 H 6.000106 7.053453 9.130948 8.871193 9.900862 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478534 1.077196 2.227838 2.931297 38 H 6.191054 4.831545 2.704730 2.735678 2.158688 39 H 8.137435 6.859311 5.045370 4.639825 3.394118 40 H 6.934149 6.174694 5.898709 4.612131 3.394926 41 H 4.461767 3.764197 4.055200 2.659209 2.141463 42 H 2.690030 3.883690 6.084167 5.897229 7.090287 43 H 2.824692 3.557196 5.283773 5.475856 6.797073 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422923 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447207 3.708840 32 H 12.433712 13.669895 13.855808 12.831338 11.510478 33 H 9.619315 10.968804 11.509260 10.800010 9.427963 34 H 8.924522 10.201556 10.579953 9.758801 8.417821 35 H 11.140954 12.162589 12.076057 10.946874 9.806301 36 H 6.237847 7.306337 7.293498 6.203940 4.908270 37 H 2.876027 4.206239 5.250979 5.289530 4.302838 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288241 9.436571 9.547714 8.533200 7.248822 43 H 7.799613 9.052621 9.415956 8.609918 7.284272 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928815 4.153570 0.000000 34 H 11.964320 4.994228 3.572080 0.000000 35 H 13.280466 5.614158 7.027091 4.251232 0.000000 36 H 8.608950 6.639789 5.408614 4.507400 5.821526 37 H 6.581286 10.686171 7.341756 6.964652 10.052449 38 H 4.567735 12.459295 9.360145 8.835102 11.415530 39 H 2.664615 14.568430 11.695915 11.010580 13.124781 40 H 2.667203 13.149472 11.415260 10.275597 11.068293 41 H 4.584696 10.739293 8.978299 7.870156 8.950795 42 H 10.869887 4.577122 3.827890 4.524859 6.133986 43 H 10.791524 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589917 2.204806 0.000000 39 H 8.304154 4.648185 2.447511 0.000000 40 H 6.526454 6.310847 4.945001 4.290606 0.000000 41 H 4.100051 4.783140 4.286676 4.943769 2.473745 42 H 2.673122 7.055218 8.455060 10.365381 8.872120 43 H 3.378780 6.106330 7.748901 9.869347 9.142158 41 42 43 41 H 0.000000 42 H 6.512712 0.000000 43 H 6.771145 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356216 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709198765 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357076852 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= 0.000031 -0.000018 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2285 2107. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 3249 3154. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000541 -0.000000145 -0.000000347 2 9 -0.000001734 0.000001589 0.000000694 3 9 0.000000240 -0.000000024 0.000000070 4 8 -0.000001138 0.000000027 -0.000000416 5 1 -0.000001229 0.000000377 -0.000000159 6 7 -0.000002123 -0.000000216 -0.000000991 7 7 -0.000001101 -0.000000331 -0.000000718 8 7 -0.000001165 -0.000000427 -0.000000802 9 7 0.000000604 -0.000000170 0.000000101 10 7 0.000003293 -0.000000415 0.000000925 11 6 -0.000001657 -0.000000199 -0.000000828 12 6 -0.000001789 -0.000000341 -0.000001002 13 6 -0.000000650 -0.000000522 -0.000000714 14 6 -0.000000639 -0.000000081 -0.000000254 15 6 -0.000000681 0.000000469 0.000000067 16 6 -0.000001211 0.000000803 0.000000221 17 6 -0.000001232 0.000001187 0.000000545 18 6 -0.000000739 0.000001205 0.000000750 19 6 -0.000000217 0.000000760 0.000000622 20 6 -0.000000210 0.000000424 0.000000265 21 6 -0.000000035 -0.000000121 -0.000000106 22 6 0.000000066 -0.000000112 -0.000000115 23 6 0.000000008 -0.000000197 -0.000000149 24 6 0.000000575 -0.000000208 0.000000046 25 6 0.000001181 -0.000000262 0.000000242 26 6 0.000001186 -0.000000325 0.000000171 27 6 0.000001743 -0.000000370 0.000000349 28 6 0.000002273 -0.000000339 0.000000584 29 6 0.000002252 -0.000000269 0.000000644 30 6 0.000001713 -0.000000227 0.000000478 31 6 0.000002830 -0.000000380 0.000000780 32 1 -0.000001767 -0.000000115 -0.000000790 33 1 -0.000001962 -0.000000382 -0.000001090 34 1 -0.000001583 0.000000819 0.000000089 35 1 -0.000000776 0.000001548 0.000001025 36 1 0.000000375 -0.000000126 0.000000033 37 1 -0.000000109 -0.000000232 -0.000000231 38 1 0.000000781 -0.000000365 -0.000000014 39 1 0.000001742 -0.000000431 0.000000309 40 1 0.000002678 -0.000000242 0.000000836 41 1 0.000001695 -0.000000168 0.000000513 42 1 -0.000000241 -0.000000646 -0.000000651 43 1 -0.000000706 -0.000000819 -0.000000983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003293 RMS 0.000000946 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 0.000000011 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= 3.18D-12 DEPred=-2.79D-12 R=-1.14D+00 Trust test=-1.14D+00 RLast= 6.84D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-2.84235077D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002189 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 -0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 0.00000 0.00000 2.91887 R19 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 -0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 -0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 -0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 -0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 -0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 -0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 -0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 -0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 -0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 -0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 -0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 -0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 -0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 -0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13431 D5 -2.85223 0.00000 0.00000 0.00000 0.00000 -2.85223 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09301 D46 -3.03093 0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90183 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00000 0.00000 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07769 0.00000 0.00000 0.00004 0.00004 -3.07766 D80 0.06458 0.00000 0.00000 0.00003 0.00003 0.06461 D81 0.07531 0.00000 0.00000 0.00004 0.00004 0.07535 D82 -3.06560 0.00000 0.00000 0.00004 0.00004 -3.06556 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 -0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.043767D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233966 5.336064 7.763113 2 9 0 -0.209398 7.358287 1.454098 3 9 0 3.029558 10.099841 4.840815 4 8 0 2.783124 5.893664 5.091162 5 1 0 1.838037 5.707574 5.036010 6 7 0 4.851964 6.240107 1.504169 7 7 0 4.808767 8.241230 2.550053 8 7 0 4.710838 7.232899 3.444445 9 7 0 1.916308 7.709221 8.767770 10 7 0 -0.156710 9.187807 15.911227 11 6 0 4.895027 7.593324 1.406767 12 6 0 4.725916 6.052018 2.801496 13 6 0 4.463368 7.507976 4.834623 14 6 0 2.973941 7.286568 5.178664 15 6 0 2.074390 8.054482 4.161651 16 6 0 1.282075 7.344790 3.260261 17 6 0 0.549358 8.050815 2.323636 18 6 0 0.525409 9.443974 2.303929 19 6 0 1.347049 10.131593 3.171366 20 6 0 2.119887 9.440133 4.055791 21 6 0 2.621982 7.813804 6.505053 22 6 0 2.249853 7.098283 7.625130 23 6 0 1.780202 5.496557 9.376803 24 6 0 1.658574 6.838349 9.749277 25 6 0 1.271825 7.320941 11.080665 26 6 0 1.069426 6.441031 12.146919 27 6 0 0.701844 6.917131 13.391366 28 6 0 0.532261 8.290731 13.584712 29 6 0 0.734572 9.179568 12.524840 30 6 0 1.101595 8.693338 11.284912 31 6 0 0.152073 8.786245 14.868941 32 1 0 4.999127 8.114552 0.469854 33 1 0 4.645931 5.110875 3.316839 34 1 0 1.267079 6.266252 3.226284 35 1 0 -0.180081 9.936463 1.642538 36 1 0 2.637969 8.887359 6.627331 37 1 0 1.614050 4.623523 9.985536 38 1 0 1.201951 5.376803 12.016282 39 1 0 0.547069 6.233943 14.213269 40 1 0 0.602729 10.240433 12.678915 41 1 0 1.259834 9.370013 10.458554 42 1 0 4.745252 8.537390 5.020327 43 1 0 5.057009 6.840053 5.455607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061379 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780624 4.443752 4.555198 0.964812 0.000000 6 N 6.844383 5.183649 5.417741 4.155314 4.673462 7 N 6.499661 5.211783 3.444940 4.008931 4.628675 8 N 5.327643 5.309042 3.604984 2.867283 3.621144 9 N 2.596559 7.624407 4.730260 4.191070 4.235417 10 N 9.324324 14.572525 11.555870 11.686223 11.591436 11 C 7.251180 5.110053 4.642768 4.574248 5.106138 12 C 5.598218 5.280070 4.839558 3.007006 3.667634 13 C 4.273581 5.769324 2.962029 2.344149 3.189729 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515063 3.609878 2.357350 2.456711 2.515620 16 C 5.021629 2.342412 3.625211 2.776889 2.478478 17 C 6.308382 1.345883 4.084861 4.159593 3.808995 18 C 7.042499 2.369018 3.624460 5.046846 4.811231 19 C 6.698348 3.614244 2.370423 4.869083 4.825962 20 C 5.531784 4.065521 1.370758 3.753574 3.869401 21 C 2.805792 5.808300 2.856881 2.389977 2.684933 22 C 1.767684 6.648093 4.167697 2.855954 2.967694 23 C 1.683940 8.378173 6.582271 4.419305 4.346304 24 C 2.555932 8.518782 6.050613 4.884166 4.850335 25 C 3.983919 9.739929 7.053200 6.339976 6.281832 26 C 4.668497 10.808014 8.402866 7.281489 7.189837 27 C 6.043542 11.980123 9.415933 8.618155 8.518565 28 C 6.746619 12.188983 9.271737 9.107837 9.025412 29 C 6.300377 11.259195 8.072056 8.381724 8.327962 30 C 4.995661 10.007295 6.871802 7.002018 6.964619 31 C 8.168894 13.495471 10.515168 10.530642 10.440653 32 H 8.279960 5.354382 5.189014 5.585651 6.052752 33 H 5.063363 5.665235 5.461222 2.689058 3.346023 34 H 4.731060 2.552091 4.517681 2.432074 1.978186 35 H 8.028246 2.585220 4.534032 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142720 7.646037 5.189884 5.071800 38 H 4.376775 10.838722 8.782627 7.122116 7.016994 39 H 6.727282 12.830932 10.437950 9.398328 9.282551 40 H 7.132943 11.617350 8.206404 9.012353 8.971443 41 H 4.948443 9.342693 5.934944 6.573759 6.569001 42 H 4.906926 6.217462 2.327463 3.293061 4.057093 43 H 3.944127 6.634431 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799754 14.336606 13 C 3.584748 2.424092 1.438577 4.690167 12.118503 14 C 4.257224 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621745 12.013109 16 C 4.128957 3.707500 3.435529 5.555873 12.865216 17 C 4.739473 4.269671 4.386698 6.596370 13.653348 18 C 5.442743 4.455819 4.869029 6.835585 13.626793 19 C 5.496148 3.992868 4.448829 6.124678 12.862974 20 C 4.920893 3.306764 3.458129 5.023968 12.074682 21 C 5.697208 4.539466 3.750746 2.372510 9.903793 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483333 7.956755 6.840788 2.298984 7.750849 24 C 8.862135 7.982520 7.015903 1.337236 6.839944 25 C 10.280801 9.280530 8.375347 2.432201 5.372172 26 C 11.296729 10.455775 9.466784 3.707312 4.818527 27 C 12.609017 11.668510 10.729072 4.845613 3.498969 28 C 12.992475 11.834469 11.018373 5.045460 2.586909 29 C 12.126357 10.815541 10.102168 4.204044 3.501724 30 C 10.758557 9.499752 8.753996 2.822808 4.819816 31 C 14.394059 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314733 33 H 2.145550 3.227011 2.126848 6.626832 14.082094 34 H 3.977155 4.111129 3.583501 5.762961 13.094672 35 H 6.245292 5.346588 5.871730 7.753992 14.288335 36 H 6.177095 4.664123 4.143041 2.547604 9.700063 37 H 9.221226 8.864561 7.693167 3.331043 7.686488 38 H 11.161200 10.527277 9.446363 4.062426 5.616076 39 H 13.418397 12.578628 11.588894 5.805576 3.479034 40 H 12.606885 11.148157 10.545011 4.840410 3.483190 41 H 10.143013 8.741480 8.103976 2.459256 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960935 43 H 4.001980 3.235300 2.078205 4.646491 11.916996 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068247 3.706988 3.553290 2.558529 1.394249 17 C 4.464840 4.654801 4.681795 3.822807 2.388312 18 C 4.829427 5.421918 5.065572 4.349001 2.789473 19 C 4.705824 5.310036 4.400141 3.843200 2.413313 20 C 4.257868 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504910 1.470089 2.418536 22 C 6.775696 5.522046 3.585307 2.558310 3.597331 23 C 8.810224 7.226370 5.645935 4.717364 5.816127 24 C 8.980094 7.635349 5.698166 4.777196 5.733537 25 C 10.333736 9.060108 7.016693 6.142638 7.003924 26 C 11.459227 10.042817 8.131845 7.273149 8.208391 27 C 12.714977 11.361642 9.365683 8.529208 9.400271 28 C 12.954631 11.784580 9.624467 8.810891 9.551338 29 C 11.976523 10.966121 8.708477 7.909774 8.544230 30 C 10.638511 9.595865 7.369724 6.539950 7.217708 31 C 14.323017 13.191636 10.995853 10.203600 10.903066 32 H 1.077182 3.124939 4.439164 5.192285 4.710314 33 H 3.142129 1.075976 2.843078 3.315959 3.998920 34 H 4.270102 3.491402 3.787465 2.786791 2.173575 35 H 5.594874 6.364032 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906645 2.184959 2.662871 37 H 9.652970 7.958313 6.555196 5.661019 6.775030 38 H 11.450484 9.888706 8.170371 7.317115 8.344240 39 H 13.592614 12.154193 10.243025 9.413916 10.328702 40 H 12.348778 11.493776 9.159900 8.402483 8.915601 41 H 9.914944 9.036225 6.734866 5.929262 6.484220 42 H 3.737849 3.331765 1.083346 2.174205 2.846757 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541752 4.672921 4.970163 4.255711 2.982605 22 C 4.477660 5.648436 6.065571 5.463702 4.270988 23 C 6.409070 7.601734 8.196472 7.757488 6.631768 24 C 6.519629 7.605299 7.969100 7.362840 6.276773 25 C 7.820448 8.817042 9.060658 8.394191 7.386410 26 C 8.935027 9.967887 10.305246 9.708650 8.692781 27 C 10.156715 11.126685 11.373097 10.733008 9.773912 28 C 10.394774 11.263644 11.339581 10.606151 9.728413 29 C 9.460370 10.265132 10.226470 9.421728 8.585557 30 C 8.139176 9.001236 9.030698 8.243691 7.338584 31 C 11.752284 12.573121 12.587753 11.835168 11.010181 32 H 4.711196 4.820893 5.014513 4.970341 4.786034 33 H 4.038453 5.139223 6.064688 6.009276 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844020 3.893364 2.680818 37 H 7.262564 8.460769 9.133947 8.766016 7.656206 38 H 8.974814 10.075891 10.551274 10.042988 8.984580 39 H 11.033703 12.027651 12.334389 11.736918 10.766976 40 H 9.877110 10.584378 10.405799 9.537260 8.792071 41 H 7.477798 8.271756 8.187965 7.327395 6.460649 42 H 4.063708 5.011429 5.099783 4.184248 2.939016 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547542 1.468014 0.000000 26 C 6.010457 4.719319 3.011774 2.500729 1.397178 27 C 7.205016 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203005 4.253064 2.785264 29 C 6.454879 5.534888 4.956617 3.746843 2.414286 30 C 5.092367 4.154119 3.784283 2.471717 1.397916 31 C 8.775005 7.728047 6.605788 5.681092 4.213312 32 H 6.493450 7.732352 9.825940 9.944630 11.274392 33 H 4.644019 5.315294 6.714486 7.299639 8.749057 34 H 3.870530 4.583444 6.219694 6.559725 7.924878 35 H 6.000108 7.053457 9.130954 8.871199 9.900871 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931295 38 H 6.191050 4.831543 2.704730 2.735678 2.158687 39 H 8.137433 6.859310 5.045370 4.639825 3.394118 40 H 6.934153 6.174696 5.898707 4.612131 3.394926 41 H 4.461771 3.764199 4.055198 2.659209 2.141463 42 H 2.690030 3.883689 6.084165 5.897227 7.090285 43 H 2.824691 3.557194 5.283769 5.475852 6.797069 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447207 3.708840 32 H 12.433707 13.669891 13.855808 12.831343 11.510483 33 H 9.619305 10.968796 11.509257 10.800013 9.427967 34 H 8.924536 10.201569 10.579957 9.758796 8.417815 35 H 11.140976 12.162611 12.076067 10.946871 9.806295 36 H 6.237844 7.306336 7.293499 6.203944 4.908273 37 H 2.876026 4.206238 5.250976 5.289527 4.302835 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288229 9.436560 9.547713 8.533209 7.248833 43 H 7.799596 9.052605 9.415952 8.609926 7.284281 31 32 33 34 35 31 C 0.000000 32 H 15.207853 0.000000 33 H 12.928812 4.153570 0.000000 34 H 11.964325 4.994226 3.572077 0.000000 35 H 13.280477 5.614155 7.027089 4.251232 0.000000 36 H 8.608951 6.639790 5.408614 4.507400 5.821528 37 H 6.581283 10.686170 7.341754 6.964656 10.052456 38 H 4.567735 12.459285 9.360130 8.835124 11.415562 39 H 2.664615 14.568423 11.695903 11.010599 13.124811 40 H 2.667203 13.149480 11.415267 10.275587 11.068279 41 H 4.584696 10.739302 8.978308 7.870141 8.950774 42 H 10.869886 4.577122 3.827890 4.524858 6.133985 43 H 10.791520 5.146400 2.780894 4.434263 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589912 2.204809 0.000000 39 H 8.304151 4.648185 2.447511 0.000000 40 H 6.526460 6.310843 4.945002 4.290606 0.000000 41 H 4.100059 4.783136 4.286676 4.943769 2.473746 42 H 2.673122 7.055217 8.455038 10.365364 8.872137 43 H 3.378779 6.106327 7.748872 9.869324 9.142174 41 42 43 41 H 0.000000 42 H 6.512734 0.000000 43 H 6.771168 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356219 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708437735 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356315812 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2676 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 2148 1814. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 A.U. after 5 cycles NFock= 5 Conv=0.51D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000525 -0.000000136 -0.000000312 2 9 -0.000001738 0.000001572 0.000000682 3 9 0.000000276 -0.000000015 0.000000095 4 8 -0.000001158 0.000000036 -0.000000424 5 1 -0.000001231 0.000000363 -0.000000158 6 7 -0.000002104 -0.000000194 -0.000001012 7 7 -0.000001085 -0.000000339 -0.000000707 8 7 -0.000001187 -0.000000415 -0.000000842 9 7 0.000000609 -0.000000162 0.000000078 10 7 0.000003292 -0.000000417 0.000000919 11 6 -0.000001678 -0.000000217 -0.000000829 12 6 -0.000001784 -0.000000336 -0.000000969 13 6 -0.000000666 -0.000000529 -0.000000703 14 6 -0.000000623 -0.000000009 -0.000000325 15 6 -0.000000659 0.000000335 0.000000116 16 6 -0.000001172 0.000000818 0.000000248 17 6 -0.000001222 0.000001208 0.000000563 18 6 -0.000000750 0.000001208 0.000000753 19 6 -0.000000267 0.000000837 0.000000563 20 6 -0.000000224 0.000000384 0.000000266 21 6 -0.000000052 -0.000000090 -0.000000111 22 6 0.000000021 -0.000000148 -0.000000070 23 6 0.000000017 -0.000000212 -0.000000192 24 6 0.000000621 -0.000000213 0.000000054 25 6 0.000001160 -0.000000251 0.000000226 26 6 0.000001183 -0.000000342 0.000000182 27 6 0.000001715 -0.000000374 0.000000355 28 6 0.000002269 -0.000000340 0.000000601 29 6 0.000002273 -0.000000263 0.000000660 30 6 0.000001718 -0.000000221 0.000000468 31 6 0.000002841 -0.000000384 0.000000766 32 1 -0.000001769 -0.000000117 -0.000000786 33 1 -0.000001960 -0.000000381 -0.000001095 34 1 -0.000001582 0.000000820 0.000000093 35 1 -0.000000766 0.000001541 0.000001041 36 1 0.000000367 -0.000000131 0.000000035 37 1 -0.000000110 -0.000000224 -0.000000246 38 1 0.000000761 -0.000000356 -0.000000008 39 1 0.000001735 -0.000000431 0.000000300 40 1 0.000002687 -0.000000239 0.000000836 41 1 0.000001711 -0.000000167 0.000000523 42 1 -0.000000238 -0.000000653 -0.000000656 43 1 -0.000000703 -0.000000818 -0.000000977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003292 RMS 0.000000947 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 0.000000012 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= -9.09D-12 DEPred=-3.04D-12 R= 2.99D+00 Trust test= 2.99D+00 RLast= 7.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-3.27899863D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002337 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 -0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91887 -0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 -0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 -0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 -0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 -0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 -0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85223 -0.00000 0.00000 -0.00000 -0.00000 -2.85223 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09301 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90183 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00000 -0.00000 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07766 -0.00000 0.00000 -0.00004 -0.00004 -3.07770 D80 0.06461 -0.00000 0.00000 -0.00004 -0.00004 0.06458 D81 0.07535 -0.00000 0.00000 -0.00004 -0.00004 0.07531 D82 -3.06556 -0.00000 0.00000 -0.00004 -0.00004 -3.06560 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00000 -0.00000 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 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=-3.469013D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233980 5.336064 7.763115 2 9 0 -0.209404 7.358269 1.454107 3 9 0 3.029548 10.099841 4.840812 4 8 0 2.783136 5.893664 5.091164 5 1 0 1.838049 5.707569 5.036013 6 7 0 4.851968 6.240116 1.504167 7 7 0 4.808761 8.241239 2.550049 8 7 0 4.710840 7.232908 3.444442 9 7 0 1.916310 7.709220 8.767770 10 7 0 -0.156717 9.187810 15.911223 11 6 0 4.895023 7.593333 1.406763 12 6 0 4.725923 6.052027 2.801494 13 6 0 4.463371 7.507984 4.834621 14 6 0 2.973945 7.286569 5.178664 15 6 0 2.074388 8.054478 4.161653 16 6 0 1.282075 7.344781 3.260265 17 6 0 0.549351 8.050801 2.323642 18 6 0 0.525395 9.443961 2.303934 19 6 0 1.347034 10.131584 3.171368 20 6 0 2.119879 9.440129 4.055791 21 6 0 2.621985 7.813804 6.505054 22 6 0 2.249859 7.098283 7.625130 23 6 0 1.780212 5.496556 9.376804 24 6 0 1.658579 6.838349 9.749277 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069386 6.441028 12.146909 27 6 0 0.701802 6.917129 13.391354 28 6 0 0.532258 8.290732 13.584710 29 6 0 0.734611 9.179572 12.524848 30 6 0 1.101635 8.693342 11.284921 31 6 0 0.152069 8.786248 14.868938 32 1 0 4.999118 8.114562 0.469851 33 1 0 4.645945 5.110883 3.316837 34 1 0 1.267084 6.266243 3.226290 35 1 0 -0.180100 9.936446 1.642545 36 1 0 2.637967 8.887359 6.627330 37 1 0 1.614066 4.623521 9.985538 38 1 0 1.201876 5.376797 12.016264 39 1 0 0.546994 6.233939 14.213249 40 1 0 0.602799 10.240440 12.678930 41 1 0 1.259906 9.370019 10.458571 42 1 0 4.745250 8.537399 5.020324 43 1 0 5.057015 6.840064 5.455604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061375 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443751 4.555198 0.964812 0.000000 6 N 6.844385 5.183652 5.417739 4.155315 4.673462 7 N 6.499662 5.211785 3.444938 4.008931 4.628675 8 N 5.327644 5.309043 3.604982 2.867283 3.621144 9 N 2.596559 7.624402 4.730261 4.191070 4.235416 10 N 9.324325 14.572516 11.555868 11.686223 11.591435 11 C 7.251181 5.110056 4.642766 4.574249 5.106138 12 C 5.598220 5.280073 4.839557 3.007007 3.667634 13 C 4.273582 5.769325 2.962028 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408634 1.950346 15 C 4.515061 3.609878 2.357350 2.456711 2.515620 16 C 5.021626 2.342412 3.625211 2.776889 2.478477 17 C 6.308378 1.345883 4.084860 4.159593 3.808994 18 C 7.042495 2.369018 3.624460 5.046845 4.811230 19 C 6.698345 3.614244 2.370423 4.869083 4.825962 20 C 5.531783 4.065520 1.370758 3.753574 3.869401 21 C 2.805792 5.808299 2.856881 2.389977 2.684933 22 C 1.767684 6.648090 4.167697 2.855954 2.967693 23 C 1.683940 8.378166 6.582271 4.419306 4.346302 24 C 2.555932 8.518775 6.050613 4.884166 4.850333 25 C 3.983919 9.739921 7.053200 6.339976 6.281830 26 C 4.668498 10.807990 8.402869 7.281489 7.189829 27 C 6.043543 11.980099 9.415935 8.618155 8.518558 28 C 6.746620 12.188974 9.271735 9.107838 9.025411 29 C 6.300378 11.259201 8.072053 8.381724 8.327967 30 C 4.995661 10.007304 6.871799 7.002018 6.964624 31 C 8.168895 13.495462 10.515167 10.530642 10.440652 32 H 8.279961 5.354385 5.189012 5.585651 6.052752 33 H 5.063366 5.665237 5.461221 2.689059 3.346024 34 H 4.731058 2.552091 4.517681 2.432074 1.978185 35 H 8.028242 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142713 7.646037 5.189883 5.071797 38 H 4.376776 10.838685 8.782632 7.122116 7.016981 39 H 6.727282 12.830899 10.437952 9.398327 9.282540 40 H 7.132944 11.617368 8.206398 9.012354 8.971451 41 H 4.948443 9.342718 5.934938 6.573760 6.569012 42 H 4.906927 6.217463 2.327462 3.293060 4.057093 43 H 3.944130 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970966 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799755 14.336607 13 C 3.584748 2.424092 1.438577 4.690169 12.118505 14 C 4.257225 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621743 12.013105 16 C 4.128959 3.707501 3.435530 5.555870 12.865210 17 C 4.739476 4.269672 4.386699 6.596366 13.653339 18 C 5.442745 4.455820 4.869030 6.835580 13.626783 19 C 5.496149 3.992868 4.448829 6.124675 12.862966 20 C 4.920893 3.306764 3.458128 5.023966 12.074677 21 C 5.697209 4.539466 3.750746 2.372510 9.903793 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483335 7.956756 6.840791 2.298984 7.750850 24 C 8.862137 7.982521 7.015905 1.337236 6.839945 25 C 10.280803 9.280531 8.375349 2.432201 5.372172 26 C 11.296736 10.455783 9.466794 3.707313 4.818527 27 C 12.609023 11.668517 10.729081 4.845613 3.498969 28 C 12.992476 11.834469 11.018374 5.045460 2.586909 29 C 12.126353 10.815534 10.102161 4.204043 3.501724 30 C 10.758553 9.499745 8.753989 2.822806 4.819816 31 C 14.394060 13.180927 12.398160 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314732 33 H 2.145550 3.227011 2.126848 6.626834 14.082097 34 H 3.977158 4.111130 3.583502 5.762958 13.094667 35 H 6.245295 5.346590 5.871732 7.753986 14.288323 36 H 6.177095 4.664122 4.143041 2.547604 9.700062 37 H 9.221228 8.864562 7.693169 3.331043 7.686491 38 H 11.161213 10.527291 9.446380 4.062428 5.616076 39 H 13.418406 12.578639 11.588907 5.805577 3.479034 40 H 12.606877 11.148145 10.544999 4.840408 3.483190 41 H 10.143005 8.741466 8.103961 2.459253 5.636616 42 H 4.201460 2.488775 2.046042 4.767823 11.960936 43 H 4.001980 3.235301 2.078205 4.646494 11.917000 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706990 3.553291 2.558529 1.394249 17 C 4.464842 4.654803 4.681796 3.822807 2.388312 18 C 4.829429 5.421920 5.065573 4.349001 2.789473 19 C 4.705824 5.310037 4.400141 3.843200 2.413313 20 C 4.257867 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609422 2.504910 1.470089 2.418535 22 C 6.775696 5.522048 3.585308 2.558310 3.597329 23 C 8.810225 7.226373 5.645938 4.717364 5.816125 24 C 8.980096 7.635352 5.698168 4.777196 5.733535 25 C 10.333737 9.060110 7.016695 6.142638 7.003921 26 C 11.459234 10.042827 8.131857 7.273151 8.208384 27 C 12.714982 11.361650 9.365693 8.529209 9.400263 28 C 12.954631 11.784582 9.624469 8.810890 9.551334 29 C 11.976518 10.966117 8.708470 7.909772 8.544230 30 C 10.638506 9.595860 7.369716 6.539948 7.217710 31 C 14.323017 13.191638 10.995855 10.203599 10.903062 32 H 1.077182 3.124939 4.439164 5.192284 4.710314 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270104 3.491405 3.787466 2.786791 2.173575 35 H 5.594877 6.364034 6.135845 5.428994 3.869163 36 H 5.832934 5.199586 2.906645 2.184959 2.662870 37 H 9.652970 7.958315 6.555198 5.661019 6.775028 38 H 11.450496 9.888722 8.170392 7.317119 8.344229 39 H 13.592623 12.154205 10.243040 9.413918 10.328693 40 H 12.348769 11.493767 9.159886 8.402480 8.915605 41 H 9.914933 9.036214 6.734848 5.929259 6.484227 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541751 4.672920 4.970162 4.255709 2.982605 22 C 4.477658 5.648433 6.065568 5.463699 4.270986 23 C 6.409066 7.601729 8.196466 7.757484 6.631766 24 C 6.519625 7.605293 7.969094 7.362836 6.276770 25 C 7.820443 8.817035 9.060650 8.394185 7.386407 26 C 8.935012 9.967867 10.305226 9.708637 8.692775 27 C 10.156701 11.126666 11.373078 10.732994 9.773905 28 C 10.394769 11.263636 11.339572 10.606144 9.728409 29 C 9.460374 10.265137 10.226473 9.421729 8.585556 30 C 8.139181 9.001243 9.030703 8.243694 7.338585 31 C 11.752278 12.573113 12.587744 11.835160 11.010177 32 H 4.711198 4.820895 5.014515 4.970342 4.786033 33 H 4.038455 5.139225 6.064689 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893363 2.680818 37 H 7.262560 8.460763 9.133942 8.766013 7.656204 38 H 8.974793 10.075862 10.551246 10.042970 8.984571 39 H 11.033684 12.027624 12.334363 11.736901 10.766967 40 H 9.877120 10.584392 10.405811 9.537267 8.792073 41 H 7.477813 8.271776 8.187984 7.327407 6.460654 42 H 4.063709 5.011431 5.099785 4.184249 2.939017 43 H 4.395956 5.620863 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719320 3.011774 2.500730 1.397178 27 C 7.205017 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253064 2.785265 29 C 6.454876 5.534887 4.956618 3.746843 2.414286 30 C 5.092365 4.154118 3.784285 2.471717 1.397916 31 C 8.775004 7.728047 6.605790 5.681092 4.213312 32 H 6.493450 7.732352 9.825941 9.944631 11.274392 33 H 4.644019 5.315296 6.714489 7.299643 8.749060 34 H 3.870529 4.583442 6.219690 6.559721 7.924873 35 H 6.000106 7.053453 9.130947 8.871192 9.900862 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478534 1.077196 2.227838 2.931297 38 H 6.191054 4.831545 2.704730 2.735678 2.158688 39 H 8.137435 6.859311 5.045370 4.639825 3.394118 40 H 6.934149 6.174694 5.898709 4.612131 3.394926 41 H 4.461767 3.764197 4.055200 2.659209 2.141463 42 H 2.690030 3.883690 6.084167 5.897229 7.090287 43 H 2.824692 3.557197 5.283773 5.475857 6.797073 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422923 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447207 3.708840 32 H 12.433712 13.669895 13.855808 12.831337 11.510478 33 H 9.619315 10.968805 11.509260 10.800010 9.427963 34 H 8.924521 10.201556 10.579953 9.758801 8.417821 35 H 11.140952 12.162588 12.076056 10.946875 9.806302 36 H 6.237847 7.306337 7.293498 6.203940 4.908269 37 H 2.876027 4.206239 5.250979 5.289531 4.302838 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288242 9.436572 9.547714 8.533199 7.248822 43 H 7.799614 9.052622 9.415956 8.609918 7.284271 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928815 4.153570 0.000000 34 H 11.964320 4.994228 3.572080 0.000000 35 H 13.280465 5.614158 7.027091 4.251232 0.000000 36 H 8.608950 6.639789 5.408614 4.507400 5.821526 37 H 6.581286 10.686171 7.341756 6.964652 10.052449 38 H 4.567735 12.459296 9.360146 8.835101 11.415528 39 H 2.664615 14.568430 11.695916 11.010579 13.124779 40 H 2.667203 13.149471 11.415260 10.275598 11.068294 41 H 4.584696 10.739293 8.978299 7.870157 8.950797 42 H 10.869887 4.577122 3.827890 4.524859 6.133987 43 H 10.791524 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589917 2.204806 0.000000 39 H 8.304154 4.648186 2.447511 0.000000 40 H 6.526453 6.310847 4.945001 4.290606 0.000000 41 H 4.100051 4.783140 4.286676 4.943769 2.473745 42 H 2.673122 7.055218 8.455062 10.365383 8.872118 43 H 3.378780 6.106330 7.748903 9.869348 9.142157 41 42 43 41 H 0.000000 42 H 6.512711 0.000000 43 H 6.771144 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356216 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709224037 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357102125 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= 0.000034 -0.000020 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2135. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1218 919. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2135. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3285 1771. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000541 -0.000000145 -0.000000351 2 9 -0.000001734 0.000001590 0.000000694 3 9 0.000000234 -0.000000028 0.000000066 4 8 -0.000001138 0.000000025 -0.000000416 5 1 -0.000001228 0.000000379 -0.000000160 6 7 -0.000002124 -0.000000218 -0.000000988 7 7 -0.000001102 -0.000000328 -0.000000719 8 7 -0.000001164 -0.000000427 -0.000000801 9 7 0.000000603 -0.000000172 0.000000104 10 7 0.000003293 -0.000000414 0.000000928 11 6 -0.000001656 -0.000000198 -0.000000826 12 6 -0.000001789 -0.000000343 -0.000001006 13 6 -0.000000649 -0.000000521 -0.000000715 14 6 -0.000000640 -0.000000089 -0.000000246 15 6 -0.000000681 0.000000485 0.000000064 16 6 -0.000001214 0.000000800 0.000000220 17 6 -0.000001235 0.000001181 0.000000543 18 6 -0.000000739 0.000001208 0.000000748 19 6 -0.000000209 0.000000754 0.000000632 20 6 -0.000000205 0.000000431 0.000000265 21 6 -0.000000034 -0.000000122 -0.000000106 22 6 0.000000069 -0.000000109 -0.000000119 23 6 0.000000008 -0.000000194 -0.000000145 24 6 0.000000572 -0.000000209 0.000000047 25 6 0.000001183 -0.000000263 0.000000242 26 6 0.000001186 -0.000000323 0.000000170 27 6 0.000001745 -0.000000367 0.000000349 28 6 0.000002273 -0.000000338 0.000000583 29 6 0.000002250 -0.000000273 0.000000646 30 6 0.000001712 -0.000000227 0.000000480 31 6 0.000002832 -0.000000383 0.000000773 32 1 -0.000001767 -0.000000115 -0.000000790 33 1 -0.000001962 -0.000000382 -0.000001089 34 1 -0.000001583 0.000000818 0.000000089 35 1 -0.000000778 0.000001549 0.000001022 36 1 0.000000376 -0.000000126 0.000000033 37 1 -0.000000110 -0.000000233 -0.000000231 38 1 0.000000782 -0.000000366 -0.000000014 39 1 0.000001742 -0.000000431 0.000000309 40 1 0.000002677 -0.000000243 0.000000836 41 1 0.000001695 -0.000000168 0.000000512 42 1 -0.000000241 -0.000000645 -0.000000651 43 1 -0.000000706 -0.000000819 -0.000000983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003293 RMS 0.000000947 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 0.000000012 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= 1.27D-11 DEPred=-3.47D-12 R=-3.67D+00 Trust test=-3.67D+00 RLast= 7.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-3.67096715D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002465 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 -0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 0.00000 0.00000 2.91887 R19 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 -0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 -0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 -0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 -0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 -0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 -0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 -0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 -0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 -0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 -0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 -0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A69 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13431 D5 -2.85223 0.00000 0.00000 0.00000 0.00000 -2.85223 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09301 D46 -3.03093 0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90182 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08544 D59 3.13766 -0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00000 0.00000 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07770 0.00000 0.00000 0.00004 0.00004 -3.07766 D80 0.06458 0.00000 0.00000 0.00004 0.00004 0.06462 D81 0.07531 0.00000 0.00000 0.00004 0.00004 0.07535 D82 -3.06560 0.00000 0.00000 0.00004 0.00004 -3.06556 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 -0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.861311D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233965 5.336064 7.763113 2 9 0 -0.209398 7.358288 1.454098 3 9 0 3.029558 10.099841 4.840816 4 8 0 2.783124 5.893664 5.091162 5 1 0 1.838036 5.707574 5.036009 6 7 0 4.851964 6.240106 1.504169 7 7 0 4.808767 8.241230 2.550053 8 7 0 4.710838 7.232899 3.444445 9 7 0 1.916307 7.709221 8.767770 10 7 0 -0.156710 9.187806 15.911228 11 6 0 4.895028 7.593323 1.406767 12 6 0 4.725915 6.052017 2.801496 13 6 0 4.463368 7.507976 4.834623 14 6 0 2.973941 7.286568 5.178664 15 6 0 2.074390 8.054483 4.161651 16 6 0 1.282075 7.344790 3.260260 17 6 0 0.549358 8.050816 2.323636 18 6 0 0.525410 9.443975 2.303928 19 6 0 1.347049 10.131593 3.171366 20 6 0 2.119888 9.440134 4.055791 21 6 0 2.621982 7.813804 6.505053 22 6 0 2.249853 7.098283 7.625130 23 6 0 1.780201 5.496557 9.376802 24 6 0 1.658574 6.838350 9.749277 25 6 0 1.271825 7.320941 11.080665 26 6 0 1.069428 6.441031 12.146920 27 6 0 0.701847 6.917131 13.391367 28 6 0 0.532261 8.290730 13.584712 29 6 0 0.734570 9.179568 12.524840 30 6 0 1.101592 8.693338 11.284911 31 6 0 0.152074 8.786245 14.868942 32 1 0 4.999127 8.114552 0.469855 33 1 0 4.645931 5.110874 3.316839 34 1 0 1.267079 6.266252 3.226284 35 1 0 -0.180080 9.936464 1.642538 36 1 0 2.637969 8.887359 6.627331 37 1 0 1.614049 4.623523 9.985536 38 1 0 1.201955 5.376804 12.016282 39 1 0 0.547073 6.233943 14.213270 40 1 0 0.602726 10.240432 12.678914 41 1 0 1.259830 9.370013 10.458553 42 1 0 4.745252 8.537389 5.020328 43 1 0 5.057008 6.840053 5.455607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061379 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780624 4.443752 4.555198 0.964812 0.000000 6 N 6.844383 5.183649 5.417741 4.155314 4.673462 7 N 6.499661 5.211783 3.444940 4.008931 4.628675 8 N 5.327643 5.309042 3.604984 2.867283 3.621144 9 N 2.596559 7.624407 4.730260 4.191070 4.235417 10 N 9.324324 14.572526 11.555870 11.686223 11.591436 11 C 7.251180 5.110053 4.642768 4.574248 5.106138 12 C 5.598218 5.280070 4.839558 3.007006 3.667634 13 C 4.273580 5.769324 2.962029 2.344149 3.189729 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515063 3.609878 2.357350 2.456711 2.515620 16 C 5.021629 2.342412 3.625211 2.776889 2.478478 17 C 6.308382 1.345883 4.084861 4.159593 3.808995 18 C 7.042499 2.369018 3.624460 5.046846 4.811231 19 C 6.698348 3.614244 2.370423 4.869083 4.825962 20 C 5.531785 4.065521 1.370758 3.753574 3.869401 21 C 2.805791 5.808301 2.856881 2.389977 2.684933 22 C 1.767684 6.648093 4.167697 2.855954 2.967694 23 C 1.683940 8.378174 6.582271 4.419305 4.346304 24 C 2.555932 8.518782 6.050613 4.884166 4.850335 25 C 3.983919 9.739929 7.053200 6.339976 6.281832 26 C 4.668497 10.808015 8.402866 7.281489 7.189838 27 C 6.043542 11.980124 9.415933 8.618155 8.518565 28 C 6.746619 12.188983 9.271737 9.107837 9.025412 29 C 6.300377 11.259194 8.072056 8.381724 8.327962 30 C 4.995661 10.007295 6.871803 7.002018 6.964618 31 C 8.168894 13.495472 10.515168 10.530642 10.440653 32 H 8.279960 5.354381 5.189015 5.585651 6.052752 33 H 5.063362 5.665235 5.461222 2.689058 3.346023 34 H 4.731061 2.552091 4.517681 2.432074 1.978186 35 H 8.028246 2.585220 4.534032 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142720 7.646037 5.189884 5.071800 38 H 4.376775 10.838724 8.782627 7.122116 7.016995 39 H 6.727282 12.830934 10.437950 9.398328 9.282551 40 H 7.132943 11.617349 8.206404 9.012353 8.971443 41 H 4.948443 9.342691 5.934944 6.573759 6.569000 42 H 4.906925 6.217462 2.327463 3.293061 4.057093 43 H 3.944126 6.634431 3.887768 2.489783 3.438074 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970965 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799754 14.336605 13 C 3.584748 2.424092 1.438577 4.690167 12.118503 14 C 4.257224 3.344781 2.455037 3.765490 11.340353 15 C 4.250775 3.179456 2.853111 4.621746 12.013109 16 C 4.128957 3.707500 3.435529 5.555873 12.865216 17 C 4.739473 4.269670 4.386698 6.596370 13.653348 18 C 5.442743 4.455819 4.869029 6.835585 13.626794 19 C 5.496148 3.992868 4.448829 6.124678 12.862974 20 C 4.920893 3.306764 3.458129 5.023968 12.074682 21 C 5.697208 4.539466 3.750746 2.372510 9.903793 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483333 7.956755 6.840788 2.298984 7.750849 24 C 8.862135 7.982520 7.015903 1.337236 6.839944 25 C 10.280801 9.280530 8.375347 2.432201 5.372172 26 C 11.296729 10.455775 9.466784 3.707312 4.818527 27 C 12.609016 11.668510 10.729072 4.845613 3.498969 28 C 12.992475 11.834469 11.018373 5.045460 2.586909 29 C 12.126357 10.815541 10.102168 4.204045 3.501724 30 C 10.758557 9.499753 8.753996 2.822808 4.819816 31 C 14.394059 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314733 33 H 2.145550 3.227011 2.126848 6.626832 14.082094 34 H 3.977155 4.111129 3.583501 5.762962 13.094672 35 H 6.245292 5.346588 5.871730 7.753992 14.288336 36 H 6.177095 4.664123 4.143041 2.547604 9.700064 37 H 9.221226 8.864561 7.693167 3.331043 7.686488 38 H 11.161200 10.527276 9.446362 4.062426 5.616076 39 H 13.418396 12.578627 11.588893 5.805576 3.479034 40 H 12.606885 11.148158 10.545011 4.840410 3.483190 41 H 10.143014 8.741481 8.103976 2.459256 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960935 43 H 4.001980 3.235300 2.078205 4.646491 11.916996 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541412 1.559871 0.000000 16 C 4.068247 3.706988 3.553290 2.558529 1.394249 17 C 4.464839 4.654801 4.681795 3.822807 2.388312 18 C 4.829427 5.421918 5.065572 4.349001 2.789473 19 C 4.705823 5.310036 4.400141 3.843200 2.413313 20 C 4.257868 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504909 1.470089 2.418536 22 C 6.775696 5.522046 3.585307 2.558310 3.597331 23 C 8.810224 7.226370 5.645935 4.717364 5.816127 24 C 8.980094 7.635349 5.698166 4.777195 5.733537 25 C 10.333736 9.060108 7.016693 6.142638 7.003924 26 C 11.459227 10.042817 8.131844 7.273149 8.208392 27 C 12.714977 11.361642 9.365682 8.529208 9.400271 28 C 12.954631 11.784580 9.624467 8.810891 9.551338 29 C 11.976524 10.966121 8.708478 7.909774 8.544229 30 C 10.638511 9.595865 7.369725 6.539950 7.217708 31 C 14.323017 13.191636 10.995853 10.203600 10.903066 32 H 1.077182 3.124939 4.439164 5.192285 4.710314 33 H 3.142129 1.075976 2.843078 3.315959 3.998920 34 H 4.270102 3.491402 3.787465 2.786791 2.173575 35 H 5.594874 6.364032 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906645 2.184959 2.662871 37 H 9.652970 7.958312 6.555196 5.661019 6.775031 38 H 11.450483 9.888706 8.170370 7.317115 8.344240 39 H 13.592614 12.154193 10.243024 9.413916 10.328703 40 H 12.348779 11.493776 9.159901 8.402484 8.915601 41 H 9.914945 9.036225 6.734867 5.929263 6.484220 42 H 3.737849 3.331765 1.083346 2.174205 2.846757 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541752 4.672921 4.970163 4.255711 2.982605 22 C 4.477660 5.648436 6.065571 5.463702 4.270988 23 C 6.409070 7.601734 8.196472 7.757488 6.631768 24 C 6.519630 7.605299 7.969100 7.362840 6.276773 25 C 7.820448 8.817042 9.060658 8.394191 7.386410 26 C 8.935028 9.967888 10.305247 9.708650 8.692782 27 C 10.156716 11.126686 11.373098 10.733008 9.773912 28 C 10.394774 11.263644 11.339581 10.606151 9.728414 29 C 9.460370 10.265132 10.226470 9.421728 8.585557 30 C 8.139176 9.001236 9.030697 8.243691 7.338584 31 C 11.752284 12.573121 12.587754 11.835168 11.010181 32 H 4.711196 4.820893 5.014512 4.970341 4.786034 33 H 4.038453 5.139223 6.064688 6.009276 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844021 3.893364 2.680818 37 H 7.262564 8.460769 9.133947 8.766017 7.656206 38 H 8.974816 10.075893 10.551276 10.042989 8.984580 39 H 11.033704 12.027652 12.334390 11.736919 10.766977 40 H 9.877110 10.584377 10.405799 9.537260 8.792071 41 H 7.477797 8.271755 8.187964 7.327394 6.460649 42 H 4.063708 5.011429 5.099783 4.184247 2.939016 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547542 1.468014 0.000000 26 C 6.010456 4.719319 3.011774 2.500729 1.397178 27 C 7.205016 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203005 4.253064 2.785264 29 C 6.454879 5.534888 4.956617 3.746843 2.414286 30 C 5.092368 4.154119 3.784283 2.471717 1.397916 31 C 8.775005 7.728047 6.605788 5.681092 4.213312 32 H 6.493450 7.732352 9.825940 9.944630 11.274392 33 H 4.644018 5.315294 6.714486 7.299639 8.749056 34 H 3.870530 4.583444 6.219695 6.559726 7.924878 35 H 6.000108 7.053457 9.130955 8.871200 9.900871 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931295 38 H 6.191050 4.831543 2.704730 2.735678 2.158687 39 H 8.137432 6.859310 5.045370 4.639825 3.394118 40 H 6.934153 6.174696 5.898707 4.612131 3.394926 41 H 4.461772 3.764199 4.055198 2.659209 2.141463 42 H 2.690030 3.883689 6.084165 5.897227 7.090285 43 H 2.824691 3.557194 5.283769 5.475852 6.797069 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447207 3.708840 32 H 12.433707 13.669890 13.855808 12.831343 11.510483 33 H 9.619305 10.968795 11.509257 10.800013 9.427967 34 H 8.924537 10.201570 10.579957 9.758796 8.417815 35 H 11.140977 12.162613 12.076067 10.946870 9.806295 36 H 6.237844 7.306336 7.293499 6.203944 4.908274 37 H 2.876026 4.206238 5.250976 5.289527 4.302835 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288228 9.436560 9.547713 8.533209 7.248833 43 H 7.799595 9.052604 9.415952 8.609927 7.284282 31 32 33 34 35 31 C 0.000000 32 H 15.207853 0.000000 33 H 12.928812 4.153570 0.000000 34 H 11.964325 4.994226 3.572077 0.000000 35 H 13.280478 5.614155 7.027089 4.251232 0.000000 36 H 8.608951 6.639790 5.408614 4.507400 5.821528 37 H 6.581282 10.686170 7.341753 6.964656 10.052456 38 H 4.567735 12.459285 9.360129 8.835125 11.415564 39 H 2.664615 14.568423 11.695902 11.010600 13.124813 40 H 2.667203 13.149481 11.415267 10.275587 11.068278 41 H 4.584696 10.739303 8.978309 7.870140 8.950773 42 H 10.869886 4.577122 3.827890 4.524858 6.133985 43 H 10.791520 5.146400 2.780894 4.434263 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589911 2.204809 0.000000 39 H 8.304151 4.648185 2.447511 0.000000 40 H 6.526460 6.310843 4.945002 4.290606 0.000000 41 H 4.100059 4.783136 4.286676 4.943769 2.473746 42 H 2.673122 7.055217 8.455037 10.365363 8.872138 43 H 3.378779 6.106327 7.748870 9.869323 9.142175 41 42 43 41 H 0.000000 42 H 6.512736 0.000000 43 H 6.771169 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356219 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708424974 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356303049 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= -0.000036 0.000021 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1142. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2513 780. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 803. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2539 365. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000525 -0.000000136 -0.000000308 2 9 -0.000001738 0.000001571 0.000000682 3 9 0.000000282 -0.000000013 0.000000098 4 8 -0.000001158 0.000000038 -0.000000423 5 1 -0.000001232 0.000000362 -0.000000158 6 7 -0.000002103 -0.000000192 -0.000001014 7 7 -0.000001084 -0.000000341 -0.000000706 8 7 -0.000001188 -0.000000415 -0.000000843 9 7 0.000000610 -0.000000161 0.000000076 10 7 0.000003292 -0.000000418 0.000000917 11 6 -0.000001679 -0.000000217 -0.000000831 12 6 -0.000001784 -0.000000334 -0.000000967 13 6 -0.000000667 -0.000000530 -0.000000702 14 6 -0.000000622 -0.000000002 -0.000000331 15 6 -0.000000659 0.000000323 0.000000119 16 6 -0.000001169 0.000000821 0.000000250 17 6 -0.000001220 0.000001213 0.000000565 18 6 -0.000000750 0.000001206 0.000000754 19 6 -0.000000274 0.000000843 0.000000555 20 6 -0.000000228 0.000000378 0.000000266 21 6 -0.000000053 -0.000000089 -0.000000111 22 6 0.000000018 -0.000000149 -0.000000065 23 6 0.000000017 -0.000000214 -0.000000196 24 6 0.000000624 -0.000000213 0.000000054 25 6 0.000001158 -0.000000250 0.000000225 26 6 0.000001183 -0.000000344 0.000000183 27 6 0.000001713 -0.000000377 0.000000355 28 6 0.000002269 -0.000000341 0.000000601 29 6 0.000002275 -0.000000260 0.000000658 30 6 0.000001719 -0.000000221 0.000000466 31 6 0.000002839 -0.000000381 0.000000772 32 1 -0.000001769 -0.000000117 -0.000000786 33 1 -0.000001960 -0.000000381 -0.000001095 34 1 -0.000001582 0.000000821 0.000000092 35 1 -0.000000765 0.000001540 0.000001043 36 1 0.000000366 -0.000000131 0.000000035 37 1 -0.000000110 -0.000000223 -0.000000247 38 1 0.000000760 -0.000000355 -0.000000008 39 1 0.000001735 -0.000000431 0.000000300 40 1 0.000002688 -0.000000238 0.000000836 41 1 0.000001712 -0.000000168 0.000000523 42 1 -0.000000238 -0.000000654 -0.000000656 43 1 -0.000000703 -0.000000818 -0.000000977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003292 RMS 0.000000947 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 231 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= -2.82D-11 DEPred=-3.86D-12 R= 7.30D+00 Trust test= 7.30D+00 RLast= 8.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-4.24898821D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002647 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91887 -0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 -0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 -0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 -0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 -0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 -0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 -0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 -0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85223 -0.00000 0.00000 -0.00000 -0.00000 -2.85223 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09301 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90182 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08544 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00000 -0.00000 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07766 -0.00000 0.00000 -0.00004 -0.00004 -3.07770 D80 0.06462 -0.00000 0.00000 -0.00004 -0.00004 0.06457 D81 0.07535 -0.00000 0.00000 -0.00004 -0.00004 0.07531 D82 -3.06556 -0.00000 0.00000 -0.00004 -0.00004 -3.06561 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00000 -0.00000 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 -0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 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=-4.455253D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233981 5.336064 7.763115 2 9 0 -0.209404 7.358267 1.454108 3 9 0 3.029547 10.099841 4.840812 4 8 0 2.783137 5.893664 5.091164 5 1 0 1.838050 5.707569 5.036013 6 7 0 4.851968 6.240116 1.504166 7 7 0 4.808761 8.241240 2.550049 8 7 0 4.710840 7.232909 3.444442 9 7 0 1.916311 7.709220 8.767770 10 7 0 -0.156717 9.187810 15.911223 11 6 0 4.895023 7.593334 1.406763 12 6 0 4.725923 6.052027 2.801494 13 6 0 4.463371 7.507985 4.834620 14 6 0 2.973946 7.286569 5.178664 15 6 0 2.074388 8.054477 4.161653 16 6 0 1.282075 7.344780 3.260265 17 6 0 0.549351 8.050800 2.323643 18 6 0 0.525394 9.443960 2.303934 19 6 0 1.347033 10.131584 3.171368 20 6 0 2.119878 9.440129 4.055791 21 6 0 2.621986 7.813804 6.505054 22 6 0 2.249860 7.098282 7.625131 23 6 0 1.780213 5.496556 9.376804 24 6 0 1.658579 6.838349 9.749277 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069383 6.441028 12.146908 27 6 0 0.701799 6.917129 13.391354 28 6 0 0.532258 8.290732 13.584710 29 6 0 0.734615 9.179573 12.524849 30 6 0 1.101638 8.693342 11.284921 31 6 0 0.152068 8.786248 14.868938 32 1 0 4.999117 8.114562 0.469851 33 1 0 4.645946 5.110884 3.316837 34 1 0 1.267084 6.266242 3.226290 35 1 0 -0.180101 9.936444 1.642546 36 1 0 2.637967 8.887359 6.627330 37 1 0 1.614068 4.623521 9.985538 38 1 0 1.201870 5.376797 12.016262 39 1 0 0.546988 6.233939 14.213248 40 1 0 0.602805 10.240440 12.678931 41 1 0 1.259912 9.370019 10.458572 42 1 0 4.745250 8.537400 5.020324 43 1 0 5.057016 6.840065 5.455604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061375 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443751 4.555198 0.964812 0.000000 6 N 6.844385 5.183653 5.417739 4.155315 4.673462 7 N 6.499662 5.211785 3.444938 4.008931 4.628675 8 N 5.327645 5.309044 3.604982 2.867283 3.621144 9 N 2.596559 7.624401 4.730261 4.191070 4.235416 10 N 9.324325 14.572515 11.555868 11.686223 11.591435 11 C 7.251181 5.110056 4.642765 4.574249 5.106138 12 C 5.598220 5.280073 4.839557 3.007007 3.667634 13 C 4.273582 5.769325 2.962028 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408634 1.950346 15 C 4.515061 3.609878 2.357350 2.456711 2.515620 16 C 5.021626 2.342412 3.625211 2.776889 2.478477 17 C 6.308378 1.345883 4.084860 4.159592 3.808994 18 C 7.042495 2.369018 3.624460 5.046845 4.811230 19 C 6.698345 3.614244 2.370423 4.869083 4.825962 20 C 5.531783 4.065520 1.370758 3.753574 3.869401 21 C 2.805792 5.808299 2.856881 2.389977 2.684933 22 C 1.767684 6.648089 4.167697 2.855954 2.967693 23 C 1.683940 8.378166 6.582271 4.419306 4.346302 24 C 2.555932 8.518774 6.050613 4.884166 4.850333 25 C 3.983919 9.739920 7.053200 6.339976 6.281830 26 C 4.668498 10.807988 8.402869 7.281489 7.189829 27 C 6.043543 11.980097 9.415935 8.618155 8.518557 28 C 6.746620 12.188973 9.271735 9.107838 9.025411 29 C 6.300378 11.259202 8.072052 8.381724 8.327967 30 C 4.995661 10.007305 6.871799 7.002018 6.964624 31 C 8.168895 13.495461 10.515166 10.530642 10.440652 32 H 8.279961 5.354385 5.189012 5.585651 6.052752 33 H 5.063366 5.665237 5.461221 2.689059 3.346024 34 H 4.731057 2.552091 4.517681 2.432074 1.978185 35 H 8.028242 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142713 7.646037 5.189883 5.071797 38 H 4.376776 10.838682 8.782633 7.122116 7.016980 39 H 6.727283 12.830896 10.437953 9.398327 9.282539 40 H 7.132944 11.617369 8.206397 9.012354 8.971452 41 H 4.948444 9.342720 5.934937 6.573760 6.569013 42 H 4.906927 6.217463 2.327462 3.293060 4.057093 43 H 3.944130 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970966 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799755 14.336607 13 C 3.584748 2.424092 1.438577 4.690169 12.118505 14 C 4.257225 3.344781 2.455037 3.765490 11.340352 15 C 4.250775 3.179456 2.853111 4.621743 12.013104 16 C 4.128959 3.707501 3.435530 5.555869 12.865210 17 C 4.739476 4.269672 4.386699 6.596365 13.653339 18 C 5.442746 4.455820 4.869030 6.835579 13.626782 19 C 5.496149 3.992868 4.448829 6.124674 12.862965 20 C 4.920893 3.306763 3.458128 5.023966 12.074677 21 C 5.697209 4.539466 3.750746 2.372510 9.903792 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483336 7.956757 6.840791 2.298984 7.750851 24 C 8.862137 7.982521 7.015905 1.337236 6.839945 25 C 10.280803 9.280531 8.375349 2.432201 5.372172 26 C 11.296737 10.455784 9.466795 3.707313 4.818527 27 C 12.609023 11.668517 10.729081 4.845613 3.498969 28 C 12.992477 11.834469 11.018374 5.045460 2.586909 29 C 12.126353 10.815533 10.102161 4.204043 3.501724 30 C 10.758553 9.499745 8.753989 2.822806 4.819816 31 C 14.394060 13.180927 12.398160 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314732 33 H 2.145550 3.227011 2.126848 6.626834 14.082097 34 H 3.977158 4.111130 3.583502 5.762958 13.094667 35 H 6.245295 5.346590 5.871732 7.753986 14.288322 36 H 6.177095 4.664122 4.143041 2.547604 9.700062 37 H 9.221228 8.864562 7.693169 3.331043 7.686491 38 H 11.161214 10.527292 9.446382 4.062428 5.616075 39 H 13.418407 12.578639 11.588908 5.805577 3.479034 40 H 12.606877 11.148144 10.544998 4.840408 3.483190 41 H 10.143004 8.741465 8.103960 2.459252 5.636616 42 H 4.201460 2.488775 2.046042 4.767823 11.960936 43 H 4.001980 3.235301 2.078205 4.646494 11.917000 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068248 3.706990 3.553291 2.558529 1.394249 17 C 4.464842 4.654804 4.681796 3.822807 2.388312 18 C 4.829429 5.421920 5.065573 4.349001 2.789473 19 C 4.705824 5.310037 4.400141 3.843200 2.413313 20 C 4.257867 4.454657 3.135557 2.574508 1.390433 21 C 5.586401 4.609422 2.504910 1.470089 2.418535 22 C 6.775696 5.522048 3.585308 2.558310 3.597329 23 C 8.810225 7.226373 5.645938 4.717364 5.816124 24 C 8.980096 7.635352 5.698169 4.777196 5.733534 25 C 10.333737 9.060110 7.016695 6.142638 7.003921 26 C 11.459234 10.042827 8.131858 7.273151 8.208383 27 C 12.714983 11.361651 9.365694 8.529209 9.400263 28 C 12.954631 11.784582 9.624469 8.810890 9.551334 29 C 11.976518 10.966117 8.708470 7.909772 8.544231 30 C 10.638505 9.595860 7.369715 6.539948 7.217710 31 C 14.323017 13.191638 10.995855 10.203599 10.903062 32 H 1.077182 3.124939 4.439164 5.192284 4.710314 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270104 3.491405 3.787466 2.786791 2.173575 35 H 5.594877 6.364034 6.135845 5.428994 3.869163 36 H 5.832934 5.199586 2.906645 2.184959 2.662870 37 H 9.652971 7.958315 6.555198 5.661019 6.775028 38 H 11.450497 9.888723 8.170394 7.317119 8.344229 39 H 13.592623 12.154206 10.243042 9.413918 10.328692 40 H 12.348768 11.493767 9.159885 8.402480 8.915605 41 H 9.914933 9.036213 6.734846 5.929259 6.484228 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541750 4.672920 4.970161 4.255709 2.982605 22 C 4.477658 5.648433 6.065568 5.463699 4.270986 23 C 6.409065 7.601728 8.196466 7.757484 6.631766 24 C 6.519625 7.605293 7.969094 7.362835 6.276770 25 C 7.820443 8.817035 9.060650 8.394185 7.386407 26 C 8.935011 9.967865 10.305225 9.708636 8.692774 27 C 10.156700 11.126665 11.373076 10.732993 9.773904 28 C 10.394768 11.263636 11.339571 10.606143 9.728409 29 C 9.460374 10.265137 10.226474 9.421729 8.585556 30 C 8.139182 9.001244 9.030704 8.243694 7.338585 31 C 11.752278 12.573112 12.587743 11.835160 11.010176 32 H 4.711198 4.820896 5.014515 4.970342 4.786033 33 H 4.038455 5.139225 6.064690 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893363 2.680818 37 H 7.262559 8.460763 9.133941 8.766012 7.656204 38 H 8.974791 10.075860 10.551244 10.042969 8.984570 39 H 11.033682 12.027622 12.334360 11.736899 10.766966 40 H 9.877121 10.584393 10.405812 9.537267 8.792073 41 H 7.477814 8.271778 8.187985 7.327408 6.460655 42 H 4.063709 5.011431 5.099785 4.184249 2.939017 43 H 4.395956 5.620863 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719320 3.011774 2.500730 1.397178 27 C 7.205017 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253065 2.785265 29 C 6.454876 5.534887 4.956619 3.746843 2.414286 30 C 5.092365 4.154118 3.784285 2.471717 1.397916 31 C 8.775004 7.728046 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825941 9.944631 11.274392 33 H 4.644019 5.315296 6.714489 7.299643 8.749060 34 H 3.870529 4.583441 6.219690 6.559721 7.924873 35 H 6.000106 7.053452 9.130947 8.871192 9.900861 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478534 1.077196 2.227838 2.931297 38 H 6.191054 4.831546 2.704729 2.735679 2.158688 39 H 8.137435 6.859311 5.045370 4.639825 3.394118 40 H 6.934149 6.174694 5.898709 4.612131 3.394926 41 H 4.461766 3.764197 4.055200 2.659209 2.141463 42 H 2.690030 3.883690 6.084167 5.897229 7.090287 43 H 2.824692 3.557197 5.283774 5.475857 6.797074 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422923 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447207 3.708840 32 H 12.433712 13.669895 13.855807 12.831337 11.510477 33 H 9.619316 10.968806 11.509260 10.800010 9.427963 34 H 8.924520 10.201555 10.579952 9.758801 8.417822 35 H 11.140950 12.162586 12.076055 10.946875 9.806302 36 H 6.237847 7.306338 7.293497 6.203939 4.908269 37 H 2.876027 4.206239 5.250979 5.289531 4.302839 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288243 9.436573 9.547714 8.533198 7.248821 43 H 7.799616 9.052623 9.415956 8.609917 7.284270 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928815 4.153570 0.000000 34 H 11.964319 4.994229 3.572080 0.000000 35 H 13.280465 5.614158 7.027091 4.251232 0.000000 36 H 8.608950 6.639789 5.408614 4.507399 5.821526 37 H 6.581286 10.686171 7.341756 6.964651 10.052448 38 H 4.567735 12.459296 9.360148 8.835099 11.415526 39 H 2.664615 14.568431 11.695917 11.010578 13.124776 40 H 2.667203 13.149470 11.415259 10.275599 11.068295 41 H 4.584696 10.739292 8.978298 7.870158 8.950798 42 H 10.869887 4.577122 3.827890 4.524859 6.133987 43 H 10.791524 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589918 2.204806 0.000000 39 H 8.304154 4.648186 2.447511 0.000000 40 H 6.526453 6.310848 4.945001 4.290606 0.000000 41 H 4.100050 4.783140 4.286676 4.943769 2.473745 42 H 2.673122 7.055218 8.455064 10.365384 8.872117 43 H 3.378780 6.106330 7.748906 9.869350 9.142155 41 42 43 41 H 0.000000 42 H 6.512709 0.000000 43 H 6.771142 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356216 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709266560 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357144650 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= 0.000039 -0.000022 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2477. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2344 1489. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2477. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2422 1985. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000542 -0.000000146 -0.000000354 2 9 -0.000001734 0.000001591 0.000000695 3 9 0.000000229 -0.000000030 0.000000063 4 8 -0.000001137 0.000000023 -0.000000416 5 1 -0.000001228 0.000000381 -0.000000160 6 7 -0.000002125 -0.000000221 -0.000000985 7 7 -0.000001103 -0.000000326 -0.000000720 8 7 -0.000001163 -0.000000428 -0.000000800 9 7 0.000000602 -0.000000172 0.000000106 10 7 0.000003292 -0.000000413 0.000000930 11 6 -0.000001655 -0.000000196 -0.000000824 12 6 -0.000001789 -0.000000344 -0.000001009 13 6 -0.000000648 -0.000000519 -0.000000716 14 6 -0.000000642 -0.000000096 -0.000000239 15 6 -0.000000682 0.000000498 0.000000060 16 6 -0.000001218 0.000000797 0.000000218 17 6 -0.000001237 0.000001177 0.000000541 18 6 -0.000000738 0.000001210 0.000000747 19 6 -0.000000203 0.000000747 0.000000640 20 6 -0.000000202 0.000000436 0.000000264 21 6 -0.000000033 -0.000000124 -0.000000106 22 6 0.000000073 -0.000000106 -0.000000124 23 6 0.000000007 -0.000000193 -0.000000142 24 6 0.000000569 -0.000000208 0.000000047 25 6 0.000001184 -0.000000264 0.000000243 26 6 0.000001187 -0.000000321 0.000000169 27 6 0.000001747 -0.000000363 0.000000349 28 6 0.000002273 -0.000000337 0.000000583 29 6 0.000002248 -0.000000275 0.000000648 30 6 0.000001711 -0.000000228 0.000000482 31 6 0.000002833 -0.000000385 0.000000768 32 1 -0.000001767 -0.000000115 -0.000000790 33 1 -0.000001963 -0.000000382 -0.000001089 34 1 -0.000001583 0.000000818 0.000000089 35 1 -0.000000780 0.000001550 0.000001020 36 1 0.000000376 -0.000000125 0.000000032 37 1 -0.000000110 -0.000000233 -0.000000230 38 1 0.000000783 -0.000000367 -0.000000015 39 1 0.000001743 -0.000000431 0.000000310 40 1 0.000002677 -0.000000244 0.000000836 41 1 0.000001693 -0.000000168 0.000000511 42 1 -0.000000242 -0.000000645 -0.000000650 43 1 -0.000000706 -0.000000819 -0.000000984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003292 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000065 RMS 0.000000014 Search for a local minimum. Step number 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= 4.55D-13 DEPred=-4.46D-12 R=-1.02D-01 Trust test=-1.02D-01 RLast= 8.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-4.80838261D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002810 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 -0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 -0.00000 -0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 0.00000 0.00000 2.91887 R19 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 -0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 -0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 -0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 -0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 -0.00000 0.00000 0.00000 0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 -0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 -0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 -0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 -0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 -0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 -0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13431 D5 -2.85223 0.00000 0.00000 0.00000 0.00000 -2.85223 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09302 D46 -3.03093 0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90182 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08543 D59 3.13766 -0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00000 0.00000 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07770 0.00000 0.00000 0.00004 0.00004 -3.07765 D80 0.06457 0.00000 0.00000 0.00004 0.00004 0.06462 D81 0.07531 0.00000 0.00000 0.00005 0.00005 0.07535 D82 -3.06561 0.00000 0.00000 0.00005 0.00005 -3.06556 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 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=-5.022311D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233964 5.336064 7.763113 2 9 0 -0.209397 7.358289 1.454097 3 9 0 3.029559 10.099841 4.840816 4 8 0 2.783123 5.893664 5.091162 5 1 0 1.838035 5.707575 5.036009 6 7 0 4.851963 6.240106 1.504169 7 7 0 4.808768 8.241229 2.550053 8 7 0 4.710838 7.232898 3.444445 9 7 0 1.916307 7.709221 8.767770 10 7 0 -0.156709 9.187806 15.911228 11 6 0 4.895028 7.593323 1.406767 12 6 0 4.725915 6.052017 2.801496 13 6 0 4.463368 7.507975 4.834623 14 6 0 2.973940 7.286568 5.178664 15 6 0 2.074390 8.054483 4.161651 16 6 0 1.282075 7.344791 3.260260 17 6 0 0.549359 8.050817 2.323636 18 6 0 0.525411 9.443976 2.303928 19 6 0 1.347050 10.131594 3.171366 20 6 0 2.119888 9.440134 4.055791 21 6 0 2.621982 7.813804 6.505053 22 6 0 2.249852 7.098283 7.625130 23 6 0 1.780201 5.496557 9.376802 24 6 0 1.658574 6.838350 9.749277 25 6 0 1.271825 7.320941 11.080666 26 6 0 1.069431 6.441031 12.146921 27 6 0 0.701850 6.917131 13.391367 28 6 0 0.532261 8.290730 13.584712 29 6 0 0.734568 9.179567 12.524839 30 6 0 1.101590 8.693338 11.284911 31 6 0 0.152074 8.786245 14.868942 32 1 0 4.999128 8.114551 0.469855 33 1 0 4.645930 5.110874 3.316839 34 1 0 1.267079 6.266253 3.226284 35 1 0 -0.180079 9.936466 1.642537 36 1 0 2.637969 8.887359 6.627331 37 1 0 1.614048 4.623523 9.985536 38 1 0 1.201960 5.376804 12.016284 39 1 0 0.547078 6.233944 14.213271 40 1 0 0.602721 10.240432 12.678913 41 1 0 1.259825 9.370013 10.458552 42 1 0 4.745252 8.537389 5.020328 43 1 0 5.057008 6.840052 5.455608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061380 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780625 4.443752 4.555198 0.964812 0.000000 6 N 6.844383 5.183648 5.417741 4.155314 4.673461 7 N 6.499660 5.211783 3.444940 4.008931 4.628675 8 N 5.327643 5.309042 3.604984 2.867283 3.621144 9 N 2.596559 7.624407 4.730260 4.191070 4.235417 10 N 9.324324 14.572527 11.555870 11.686223 11.591436 11 C 7.251180 5.110053 4.642768 4.574248 5.106138 12 C 5.598218 5.280070 4.839558 3.007006 3.667634 13 C 4.273580 5.769324 2.962029 2.344149 3.189729 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515063 3.609878 2.357350 2.456711 2.515620 16 C 5.021629 2.342413 3.625211 2.776889 2.478478 17 C 6.308382 1.345883 4.084861 4.159593 3.808995 18 C 7.042499 2.369018 3.624460 5.046846 4.811231 19 C 6.698348 3.614244 2.370423 4.869083 4.825962 20 C 5.531785 4.065521 1.370758 3.753574 3.869401 21 C 2.805791 5.808301 2.856881 2.389977 2.684933 22 C 1.767684 6.648094 4.167697 2.855954 2.967694 23 C 1.683940 8.378174 6.582271 4.419305 4.346304 24 C 2.555932 8.518783 6.050613 4.884166 4.850335 25 C 3.983919 9.739930 7.053200 6.339976 6.281832 26 C 4.668497 10.808017 8.402866 7.281489 7.189838 27 C 6.043542 11.980125 9.415933 8.618155 8.518565 28 C 6.746619 12.188984 9.271737 9.107837 9.025412 29 C 6.300377 11.259194 8.072057 8.381724 8.327962 30 C 4.995661 10.007294 6.871803 7.002018 6.964618 31 C 8.168894 13.495472 10.515168 10.530642 10.440653 32 H 8.279959 5.354381 5.189015 5.585651 6.052752 33 H 5.063362 5.665234 5.461222 2.689058 3.346023 34 H 4.731061 2.552091 4.517681 2.432074 1.978186 35 H 8.028247 2.585220 4.534033 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142721 7.646037 5.189884 5.071800 38 H 4.376775 10.838726 8.782627 7.122116 7.016996 39 H 6.727282 12.830936 10.437949 9.398328 9.282552 40 H 7.132943 11.617348 8.206405 9.012353 8.971442 41 H 4.948443 9.342690 5.934945 6.573759 6.568999 42 H 4.906925 6.217461 2.327463 3.293061 4.057093 43 H 3.944126 6.634431 3.887768 2.489783 3.438074 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970964 6.878181 6.031093 0.000000 10 N 15.535092 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799753 14.336605 13 C 3.584748 2.424092 1.438577 4.690167 12.118503 14 C 4.257224 3.344781 2.455037 3.765490 11.340353 15 C 4.250774 3.179456 2.853111 4.621746 12.013109 16 C 4.128957 3.707499 3.435529 5.555873 12.865216 17 C 4.739473 4.269670 4.386698 6.596371 13.653349 18 C 5.442743 4.455819 4.869029 6.835585 13.626794 19 C 5.496148 3.992868 4.448829 6.124679 12.862974 20 C 4.920893 3.306764 3.458129 5.023968 12.074682 21 C 5.697208 4.539466 3.750746 2.372510 9.903794 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483333 7.956755 6.840788 2.298984 7.750849 24 C 8.862135 7.982520 7.015903 1.337236 6.839944 25 C 10.280801 9.280530 8.375346 2.432201 5.372172 26 C 11.296728 10.455774 9.466783 3.707312 4.818527 27 C 12.609016 11.668509 10.729071 4.845613 3.498969 28 C 12.992475 11.834469 11.018373 5.045460 2.586909 29 C 12.126357 10.815542 10.102168 4.204045 3.501724 30 C 10.758557 9.499753 8.753997 2.822808 4.819816 31 C 14.394059 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314733 33 H 2.145550 3.227011 2.126848 6.626832 14.082093 34 H 3.977155 4.111128 3.583501 5.762962 13.094673 35 H 6.245292 5.346588 5.871730 7.753993 14.288337 36 H 6.177095 4.664123 4.143041 2.547604 9.700064 37 H 9.221226 8.864561 7.693167 3.331043 7.686487 38 H 11.161199 10.527275 9.446361 4.062425 5.616076 39 H 13.418396 12.578627 11.588892 5.805576 3.479034 40 H 12.606885 11.148159 10.545012 4.840410 3.483190 41 H 10.143015 8.741482 8.103977 2.459256 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960935 43 H 4.001980 3.235300 2.078205 4.646491 11.916996 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541412 1.559871 0.000000 16 C 4.068247 3.706988 3.553290 2.558529 1.394249 17 C 4.464839 4.654801 4.681795 3.822807 2.388312 18 C 4.829427 5.421918 5.065572 4.349001 2.789473 19 C 4.705823 5.310036 4.400141 3.843200 2.413313 20 C 4.257868 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504909 1.470089 2.418536 22 C 6.775696 5.522046 3.585307 2.558310 3.597331 23 C 8.810224 7.226370 5.645935 4.717364 5.816127 24 C 8.980094 7.635349 5.698166 4.777195 5.733537 25 C 10.333736 9.060107 7.016692 6.142638 7.003925 26 C 11.459226 10.042816 8.131843 7.273149 8.208392 27 C 12.714976 11.361641 9.365681 8.529208 9.400271 28 C 12.954631 11.784580 9.624467 8.810891 9.551338 29 C 11.976524 10.966121 8.708478 7.909774 8.544229 30 C 10.638512 9.595865 7.369725 6.539951 7.217708 31 C 14.323017 13.191636 10.995853 10.203600 10.903066 32 H 1.077182 3.124939 4.439164 5.192285 4.710314 33 H 3.142129 1.075976 2.843078 3.315959 3.998920 34 H 4.270102 3.491402 3.787465 2.786791 2.173575 35 H 5.594874 6.364032 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906645 2.184959 2.662871 37 H 9.652969 7.958312 6.555196 5.661019 6.775031 38 H 11.450483 9.888704 8.170368 7.317114 8.344241 39 H 13.592613 12.154192 10.243023 9.413916 10.328704 40 H 12.348780 11.493777 9.159902 8.402484 8.915601 41 H 9.914945 9.036226 6.734868 5.929263 6.484219 42 H 3.737849 3.331765 1.083346 2.174205 2.846757 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541752 4.672921 4.970163 4.255711 2.982605 22 C 4.477661 5.648437 6.065572 5.463702 4.270988 23 C 6.409071 7.601735 8.196473 7.757489 6.631768 24 C 6.519630 7.605300 7.969101 7.362841 6.276773 25 C 7.820449 8.817043 9.060658 8.394191 7.386410 26 C 8.935029 9.967889 10.305248 9.708651 8.692782 27 C 10.156717 11.126688 11.373099 10.733009 9.773913 28 C 10.394775 11.263645 11.339582 10.606151 9.728414 29 C 9.460370 10.265132 10.226470 9.421728 8.585557 30 C 8.139175 9.001236 9.030697 8.243691 7.338584 31 C 11.752284 12.573122 12.587754 11.835169 11.010182 32 H 4.711196 4.820893 5.014512 4.970341 4.786034 33 H 4.038453 5.139223 6.064688 6.009276 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856324 4.844021 3.893365 2.680818 37 H 7.262565 8.460770 9.133948 8.766017 7.656206 38 H 8.974817 10.075895 10.551278 10.042990 8.984581 39 H 11.033705 12.027654 12.334392 11.736921 10.766977 40 H 9.877109 10.584377 10.405798 9.537260 8.792071 41 H 7.477796 8.271753 8.187962 7.327394 6.460648 42 H 4.063708 5.011429 5.099783 4.184247 2.939016 43 H 4.395956 5.620863 6.103186 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547542 1.468014 0.000000 26 C 6.010456 4.719319 3.011774 2.500729 1.397178 27 C 7.205016 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203005 4.253064 2.785264 29 C 6.454879 5.534888 4.956617 3.746843 2.414286 30 C 5.092368 4.154119 3.784283 2.471717 1.397916 31 C 8.775005 7.728047 6.605788 5.681092 4.213312 32 H 6.493450 7.732352 9.825940 9.944630 11.274392 33 H 4.644018 5.315294 6.714485 7.299639 8.749056 34 H 3.870530 4.583444 6.219695 6.559726 7.924879 35 H 6.000108 7.053457 9.130955 8.871200 9.900872 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931295 38 H 6.191049 4.831542 2.704730 2.735677 2.158687 39 H 8.137432 6.859310 5.045370 4.639825 3.394118 40 H 6.934153 6.174696 5.898707 4.612131 3.394926 41 H 4.461772 3.764199 4.055198 2.659209 2.141463 42 H 2.690030 3.883689 6.084165 5.897226 7.090284 43 H 2.824691 3.557194 5.283769 5.475852 6.797068 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447207 3.708840 32 H 12.433706 13.669890 13.855808 12.831343 11.510483 33 H 9.619304 10.968795 11.509256 10.800013 9.427967 34 H 8.924538 10.201571 10.579958 9.758796 8.417814 35 H 11.140979 12.162614 12.076068 10.946870 9.806294 36 H 6.237844 7.306336 7.293499 6.203944 4.908274 37 H 2.876026 4.206238 5.250976 5.289526 4.302834 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288227 9.436559 9.547713 8.533210 7.248834 43 H 7.799593 9.052603 9.415952 8.609928 7.284283 31 32 33 34 35 31 C 0.000000 32 H 15.207853 0.000000 33 H 12.928812 4.153570 0.000000 34 H 11.964325 4.994226 3.572077 0.000000 35 H 13.280479 5.614155 7.027089 4.251232 0.000000 36 H 8.608952 6.639790 5.408614 4.507400 5.821528 37 H 6.581282 10.686170 7.341753 6.964657 10.052457 38 H 4.567735 12.459284 9.360128 8.835126 11.415567 39 H 2.664615 14.568422 11.695901 11.010601 13.124815 40 H 2.667203 13.149481 11.415268 10.275586 11.068277 41 H 4.584696 10.739303 8.978309 7.870138 8.950771 42 H 10.869886 4.577122 3.827890 4.524858 6.133985 43 H 10.791520 5.146400 2.780894 4.434263 7.180136 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589911 2.204810 0.000000 39 H 8.304151 4.648185 2.447511 0.000000 40 H 6.526460 6.310842 4.945002 4.290606 0.000000 41 H 4.100060 4.783136 4.286676 4.943769 2.473746 42 H 2.673122 7.055216 8.455035 10.365362 8.872139 43 H 3.378779 6.106326 7.748868 9.869321 9.142177 41 42 43 41 H 0.000000 42 H 6.512737 0.000000 43 H 6.771171 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356219 0.0584773 0.0557155 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708394668 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356272742 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2874. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2126 1829. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2874. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1928 1813. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000524 -0.000000136 -0.000000305 2 9 -0.000001738 0.000001570 0.000000681 3 9 0.000000286 -0.000000011 0.000000101 4 8 -0.000001159 0.000000039 -0.000000423 5 1 -0.000001232 0.000000360 -0.000000157 6 7 -0.000002102 -0.000000190 -0.000001017 7 7 -0.000001082 -0.000000344 -0.000000705 8 7 -0.000001190 -0.000000414 -0.000000844 9 7 0.000000610 -0.000000160 0.000000074 10 7 0.000003292 -0.000000418 0.000000915 11 6 -0.000001681 -0.000000219 -0.000000832 12 6 -0.000001783 -0.000000333 -0.000000964 13 6 -0.000000669 -0.000000531 -0.000000701 14 6 -0.000000620 0.000000004 -0.000000338 15 6 -0.000000658 0.000000311 0.000000122 16 6 -0.000001165 0.000000823 0.000000252 17 6 -0.000001218 0.000001217 0.000000566 18 6 -0.000000751 0.000001205 0.000000755 19 6 -0.000000279 0.000000849 0.000000548 20 6 -0.000000232 0.000000374 0.000000267 21 6 -0.000000055 -0.000000087 -0.000000112 22 6 0.000000014 -0.000000152 -0.000000061 23 6 0.000000018 -0.000000216 -0.000000200 24 6 0.000000627 -0.000000214 0.000000054 25 6 0.000001157 -0.000000249 0.000000224 26 6 0.000001182 -0.000000345 0.000000183 27 6 0.000001711 -0.000000380 0.000000355 28 6 0.000002269 -0.000000341 0.000000602 29 6 0.000002277 -0.000000258 0.000000657 30 6 0.000001720 -0.000000220 0.000000464 31 6 0.000002839 -0.000000380 0.000000775 32 1 -0.000001769 -0.000000117 -0.000000786 33 1 -0.000001959 -0.000000381 -0.000001095 34 1 -0.000001582 0.000000821 0.000000092 35 1 -0.000000763 0.000001539 0.000001045 36 1 0.000000365 -0.000000131 0.000000035 37 1 -0.000000110 -0.000000223 -0.000000248 38 1 0.000000758 -0.000000354 -0.000000007 39 1 0.000001734 -0.000000431 0.000000299 40 1 0.000002689 -0.000000237 0.000000836 41 1 0.000001713 -0.000000168 0.000000524 42 1 -0.000000237 -0.000000655 -0.000000656 43 1 -0.000000702 -0.000000818 -0.000000976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003292 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000069 RMS 0.000000015 Search for a local minimum. Step number 233 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= 1.41D-11 DEPred=-5.02D-12 R=-2.81D+00 Trust test=-2.81D+00 RLast= 9.15D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-5.53074039D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 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 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91887 -0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 -0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 -0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 -0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 -0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 -0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 -0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 -0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85223 -0.00000 0.00000 -0.00000 -0.00000 -2.85223 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09302 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90182 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08543 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 -0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00001 -0.00001 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07765 -0.00000 0.00000 -0.00005 -0.00005 -3.07770 D80 0.06462 -0.00000 0.00000 -0.00005 -0.00005 0.06457 D81 0.07535 -0.00000 0.00000 -0.00005 -0.00005 0.07530 D82 -3.06556 -0.00000 0.00000 -0.00005 -0.00005 -3.06561 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00000 -0.00000 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 -0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 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=-5.784668D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233982 5.336064 7.763116 2 9 0 -0.209404 7.358266 1.454108 3 9 0 3.029547 10.099841 4.840812 4 8 0 2.783138 5.893664 5.091164 5 1 0 1.838051 5.707568 5.036014 6 7 0 4.851968 6.240117 1.504166 7 7 0 4.808760 8.241241 2.550049 8 7 0 4.710840 7.232910 3.444441 9 7 0 1.916311 7.709220 8.767770 10 7 0 -0.156718 9.187811 15.911223 11 6 0 4.895023 7.593334 1.406763 12 6 0 4.725924 6.052028 2.801494 13 6 0 4.463371 7.507985 4.834620 14 6 0 2.973946 7.286569 5.178664 15 6 0 2.074388 8.054477 4.161653 16 6 0 1.282075 7.344779 3.260266 17 6 0 0.549350 8.050799 2.323643 18 6 0 0.525393 9.443959 2.303935 19 6 0 1.347031 10.131583 3.171369 20 6 0 2.119877 9.440128 4.055791 21 6 0 2.621986 7.813804 6.505054 22 6 0 2.249860 7.098282 7.625131 23 6 0 1.780214 5.496556 9.376804 24 6 0 1.658579 6.838349 9.749278 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069379 6.441027 12.146907 27 6 0 0.701795 6.917129 13.391353 28 6 0 0.532258 8.290733 13.584710 29 6 0 0.734618 9.179573 12.524849 30 6 0 1.101642 8.693342 11.284922 31 6 0 0.152068 8.786248 14.868938 32 1 0 4.999117 8.114563 0.469850 33 1 0 4.645947 5.110885 3.316837 34 1 0 1.267085 6.266241 3.226291 35 1 0 -0.180103 9.936443 1.642547 36 1 0 2.637967 8.887360 6.627330 37 1 0 1.614069 4.623521 9.985539 38 1 0 1.201864 5.376796 12.016261 39 1 0 0.546981 6.233938 14.213246 40 1 0 0.602811 10.240441 12.678932 41 1 0 1.259918 9.370020 10.458573 42 1 0 4.745250 8.537401 5.020324 43 1 0 5.057017 6.840066 5.455603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061374 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443751 4.555198 0.964812 0.000000 6 N 6.844386 5.183653 5.417739 4.155315 4.673462 7 N 6.499662 5.211785 3.444937 4.008931 4.628675 8 N 5.327645 5.309044 3.604982 2.867283 3.621144 9 N 2.596559 7.624401 4.730261 4.191070 4.235415 10 N 9.324325 14.572514 11.555868 11.686223 11.591435 11 C 7.251181 5.110056 4.642765 4.574249 5.106138 12 C 5.598221 5.280073 4.839557 3.007007 3.667634 13 C 4.273583 5.769325 2.962028 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408634 1.950346 15 C 4.515061 3.609878 2.357350 2.456711 2.515620 16 C 5.021625 2.342412 3.625211 2.776889 2.478477 17 C 6.308378 1.345883 4.084860 4.159592 3.808994 18 C 7.042495 2.369018 3.624460 5.046845 4.811230 19 C 6.698345 3.614244 2.370423 4.869083 4.825962 20 C 5.531783 4.065520 1.370758 3.753574 3.869401 21 C 2.805792 5.808299 2.856881 2.389977 2.684932 22 C 1.767684 6.648089 4.167697 2.855954 2.967693 23 C 1.683940 8.378165 6.582271 4.419306 4.346301 24 C 2.555932 8.518774 6.050613 4.884166 4.850333 25 C 3.983919 9.739919 7.053200 6.339976 6.281830 26 C 4.668498 10.807986 8.402869 7.281489 7.189828 27 C 6.043543 11.980095 9.415935 8.618155 8.518557 28 C 6.746620 12.188972 9.271735 9.107838 9.025411 29 C 6.300378 11.259202 8.072052 8.381724 8.327967 30 C 4.995661 10.007306 6.871798 7.002018 6.964625 31 C 8.168895 13.495460 10.515166 10.530642 10.440652 32 H 8.279961 5.354385 5.189012 5.585651 6.052752 33 H 5.063366 5.665237 5.461221 2.689059 3.346024 34 H 4.731057 2.552091 4.517681 2.432074 1.978185 35 H 8.028241 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142712 7.646037 5.189883 5.071797 38 H 4.376776 10.838679 8.782633 7.122116 7.016979 39 H 6.727283 12.830893 10.437953 9.398327 9.282539 40 H 7.132944 11.617370 8.206397 9.012354 8.971452 41 H 4.948444 9.342722 5.934936 6.573761 6.569014 42 H 4.906927 6.217463 2.327462 3.293060 4.057093 43 H 3.944130 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970966 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799755 14.336608 13 C 3.584748 2.424092 1.438577 4.690169 12.118505 14 C 4.257225 3.344781 2.455037 3.765490 11.340352 15 C 4.250775 3.179456 2.853111 4.621743 12.013104 16 C 4.128959 3.707501 3.435530 5.555869 12.865209 17 C 4.739476 4.269672 4.386699 6.596365 13.653338 18 C 5.442746 4.455820 4.869030 6.835579 13.626781 19 C 5.496149 3.992869 4.448829 6.124674 12.862964 20 C 4.920893 3.306763 3.458128 5.023966 12.074676 21 C 5.697209 4.539466 3.750746 2.372510 9.903792 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483336 7.956757 6.840791 2.298984 7.750851 24 C 8.862137 7.982521 7.015906 1.337236 6.839945 25 C 10.280803 9.280531 8.375349 2.432201 5.372172 26 C 11.296738 10.455785 9.466796 3.707313 4.818527 27 C 12.609024 11.668518 10.729082 4.845613 3.498969 28 C 12.992477 11.834469 11.018374 5.045460 2.586909 29 C 12.126353 10.815533 10.102160 4.204043 3.501724 30 C 10.758552 9.499744 8.753988 2.822806 4.819816 31 C 14.394060 13.180927 12.398160 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314732 33 H 2.145550 3.227011 2.126848 6.626835 14.082097 34 H 3.977158 4.111130 3.583502 5.762958 13.094666 35 H 6.245295 5.346590 5.871732 7.753985 14.288321 36 H 6.177095 4.664122 4.143041 2.547604 9.700062 37 H 9.221228 8.864562 7.693169 3.331043 7.686492 38 H 11.161215 10.527294 9.446383 4.062429 5.616075 39 H 13.418408 12.578640 11.588909 5.805577 3.479034 40 H 12.606876 11.148143 10.544997 4.840408 3.483190 41 H 10.143004 8.741464 8.103959 2.459252 5.636616 42 H 4.201460 2.488775 2.046042 4.767823 11.960936 43 H 4.001980 3.235301 2.078205 4.646494 11.917001 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068249 3.706990 3.553291 2.558529 1.394249 17 C 4.464842 4.654804 4.681796 3.822807 2.388312 18 C 4.829430 5.421920 5.065573 4.349001 2.789473 19 C 4.705824 5.310037 4.400141 3.843200 2.413313 20 C 4.257867 4.454657 3.135557 2.574508 1.390433 21 C 5.586401 4.609422 2.504910 1.470089 2.418535 22 C 6.775696 5.522048 3.585308 2.558310 3.597329 23 C 8.810225 7.226373 5.645938 4.717364 5.816124 24 C 8.980096 7.635352 5.698169 4.777196 5.733534 25 C 10.333737 9.060111 7.016696 6.142638 7.003921 26 C 11.459235 10.042828 8.131859 7.273151 8.208383 27 C 12.714983 11.361652 9.365695 8.529209 9.400262 28 C 12.954631 11.784582 9.624469 8.810890 9.551334 29 C 11.976517 10.966116 8.708469 7.909772 8.544231 30 C 10.638505 9.595859 7.369714 6.539948 7.217711 31 C 14.323017 13.191638 10.995855 10.203599 10.903062 32 H 1.077182 3.124939 4.439164 5.192284 4.710314 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270105 3.491405 3.787466 2.786791 2.173575 35 H 5.594877 6.364035 6.135845 5.428994 3.869163 36 H 5.832934 5.199586 2.906645 2.184959 2.662870 37 H 9.652971 7.958315 6.555198 5.661019 6.775027 38 H 11.450498 9.888724 8.170395 7.317120 8.344228 39 H 13.592624 12.154207 10.243043 9.413919 10.328691 40 H 12.348767 11.493766 9.159884 8.402480 8.915606 41 H 9.914932 9.036213 6.734845 5.929258 6.484229 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541750 4.672919 4.970161 4.255709 2.982605 22 C 4.477657 5.648432 6.065567 5.463699 4.270986 23 C 6.409065 7.601728 8.196465 7.757484 6.631765 24 C 6.519624 7.605292 7.969093 7.362835 6.276770 25 C 7.820442 8.817034 9.060649 8.394184 7.386406 26 C 8.935010 9.967864 10.305223 9.708634 8.692774 27 C 10.156699 11.126663 11.373074 10.732992 9.773904 28 C 10.394768 11.263635 11.339571 10.606142 9.728409 29 C 9.460375 10.265138 10.226474 9.421729 8.585556 30 C 8.139182 9.001244 9.030704 8.243695 7.338585 31 C 11.752277 12.573111 12.587742 11.835159 11.010176 32 H 4.711198 4.820896 5.014515 4.970342 4.786033 33 H 4.038455 5.139225 6.064690 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893363 2.680818 37 H 7.262559 8.460762 9.133941 8.766012 7.656204 38 H 8.974789 10.075857 10.551242 10.042967 8.984570 39 H 11.033681 12.027620 12.334358 11.736898 10.766965 40 H 9.877122 10.584394 10.405813 9.537268 8.792073 41 H 7.477816 8.271779 8.187987 7.327409 6.460655 42 H 4.063709 5.011431 5.099785 4.184249 2.939017 43 H 4.395956 5.620863 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719320 3.011774 2.500730 1.397178 27 C 7.205017 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253065 2.785265 29 C 6.454876 5.534887 4.956619 3.746843 2.414286 30 C 5.092364 4.154118 3.784285 2.471717 1.397916 31 C 8.775004 7.728046 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825941 9.944631 11.274392 33 H 4.644020 5.315296 6.714490 7.299643 8.749060 34 H 3.870529 4.583441 6.219689 6.559721 7.924873 35 H 6.000106 7.053452 9.130946 8.871191 9.900860 36 H 1.080614 2.084953 4.448921 3.860596 4.914488 37 H 4.827793 3.478534 1.077196 2.227838 2.931297 38 H 6.191055 4.831546 2.704729 2.735679 2.158688 39 H 8.137435 6.859311 5.045370 4.639825 3.394118 40 H 6.934148 6.174694 5.898709 4.612131 3.394926 41 H 4.461766 3.764196 4.055201 2.659209 2.141463 42 H 2.690030 3.883690 6.084168 5.897230 7.090287 43 H 2.824692 3.557197 5.283774 5.475858 6.797074 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422923 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447207 3.708840 32 H 12.433713 13.669896 13.855807 12.831336 11.510477 33 H 9.619317 10.968807 11.509261 10.800010 9.427963 34 H 8.924519 10.201553 10.579952 9.758802 8.417822 35 H 11.140948 12.162584 12.076054 10.946875 9.806303 36 H 6.237847 7.306338 7.293497 6.203939 4.908269 37 H 2.876027 4.206239 5.250980 5.289531 4.302839 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288245 9.436574 9.547714 8.533197 7.248820 43 H 7.799617 9.052624 9.415957 8.609916 7.284269 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928816 4.153570 0.000000 34 H 11.964319 4.994229 3.572080 0.000000 35 H 13.280463 5.614159 7.027091 4.251232 0.000000 36 H 8.608950 6.639789 5.408614 4.507399 5.821526 37 H 6.581286 10.686171 7.341757 6.964651 10.052448 38 H 4.567735 12.459297 9.360149 8.835097 11.415523 39 H 2.664615 14.568431 11.695918 11.010576 13.124773 40 H 2.667203 13.149469 11.415258 10.275600 11.068296 41 H 4.584696 10.739291 8.978297 7.870159 8.950800 42 H 10.869887 4.577122 3.827890 4.524860 6.133987 43 H 10.791525 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589918 2.204806 0.000000 39 H 8.304155 4.648186 2.447511 0.000000 40 H 6.526452 6.310848 4.945001 4.290606 0.000000 41 H 4.100049 4.783141 4.286676 4.943769 2.473745 42 H 2.673122 7.055219 8.455066 10.365386 8.872115 43 H 3.378780 6.106331 7.748909 9.869352 9.142154 41 42 43 41 H 0.000000 42 H 6.512707 0.000000 43 H 6.771140 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356216 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709322407 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357200498 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2160. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2978 2893. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2405. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3194 998. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 A.U. after 5 cycles NFock= 5 Conv=0.69D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000543 -0.000000146 -0.000000358 2 9 -0.000001734 0.000001592 0.000000695 3 9 0.000000224 -0.000000032 0.000000061 4 8 -0.000001136 0.000000022 -0.000000416 5 1 -0.000001227 0.000000382 -0.000000160 6 7 -0.000002127 -0.000000223 -0.000000982 7 7 -0.000001104 -0.000000323 -0.000000721 8 7 -0.000001162 -0.000000429 -0.000000798 9 7 0.000000602 -0.000000173 0.000000108 10 7 0.000003292 -0.000000413 0.000000931 11 6 -0.000001653 -0.000000195 -0.000000823 12 6 -0.000001790 -0.000000345 -0.000001012 13 6 -0.000000646 -0.000000518 -0.000000717 14 6 -0.000000643 -0.000000104 -0.000000232 15 6 -0.000000683 0.000000511 0.000000056 16 6 -0.000001221 0.000000795 0.000000216 17 6 -0.000001239 0.000001173 0.000000539 18 6 -0.000000737 0.000001211 0.000000747 19 6 -0.000000197 0.000000739 0.000000647 20 6 -0.000000199 0.000000441 0.000000263 21 6 -0.000000032 -0.000000127 -0.000000105 22 6 0.000000078 -0.000000103 -0.000000128 23 6 0.000000007 -0.000000191 -0.000000138 24 6 0.000000565 -0.000000208 0.000000047 25 6 0.000001186 -0.000000266 0.000000245 26 6 0.000001187 -0.000000319 0.000000169 27 6 0.000001749 -0.000000360 0.000000348 28 6 0.000002273 -0.000000337 0.000000582 29 6 0.000002246 -0.000000278 0.000000648 30 6 0.000001710 -0.000000228 0.000000484 31 6 0.000002834 -0.000000387 0.000000765 32 1 -0.000001767 -0.000000115 -0.000000790 33 1 -0.000001963 -0.000000382 -0.000001089 34 1 -0.000001583 0.000000817 0.000000089 35 1 -0.000000781 0.000001551 0.000001019 36 1 0.000000377 -0.000000125 0.000000032 37 1 -0.000000110 -0.000000234 -0.000000228 38 1 0.000000785 -0.000000368 -0.000000016 39 1 0.000001744 -0.000000431 0.000000310 40 1 0.000002676 -0.000000245 0.000000835 41 1 0.000001692 -0.000000168 0.000000510 42 1 -0.000000242 -0.000000644 -0.000000650 43 1 -0.000000706 -0.000000819 -0.000000984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003292 RMS 0.000000947 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 0.000000017 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= -1.41D-11 DEPred=-5.78D-12 R= 2.44D+00 Trust test= 2.44D+00 RLast= 9.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-6.29453386D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003211 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 -0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 0.00000 0.00000 2.91887 R19 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 -0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 -0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 -0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 -0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 -0.00000 0.00000 0.00000 0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 -0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 -0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 -0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 -0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 -0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 -0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 -0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13431 D5 -2.85223 0.00000 0.00000 0.00000 0.00000 -2.85223 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09302 D46 -3.03093 0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90182 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08543 D59 3.13766 -0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00001 0.00001 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07770 0.00000 0.00000 0.00005 0.00005 -3.07765 D80 0.06457 0.00000 0.00000 0.00005 0.00005 0.06462 D81 0.07530 0.00000 0.00000 0.00005 0.00005 0.07536 D82 -3.06561 0.00000 0.00000 0.00005 0.00005 -3.06556 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00001 0.00001 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-6.559657D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233963 5.336064 7.763112 2 9 0 -0.209397 7.358290 1.454097 3 9 0 3.029560 10.099840 4.840816 4 8 0 2.783122 5.893664 5.091162 5 1 0 1.838034 5.707575 5.036009 6 7 0 4.851963 6.240105 1.504170 7 7 0 4.808768 8.241228 2.550053 8 7 0 4.710838 7.232898 3.444445 9 7 0 1.916307 7.709221 8.767770 10 7 0 -0.156709 9.187806 15.911228 11 6 0 4.895028 7.593322 1.406767 12 6 0 4.725914 6.052016 2.801497 13 6 0 4.463368 7.507974 4.834623 14 6 0 2.973940 7.286568 5.178664 15 6 0 2.074390 8.054483 4.161651 16 6 0 1.282076 7.344792 3.260260 17 6 0 0.549359 8.050818 2.323635 18 6 0 0.525412 9.443977 2.303928 19 6 0 1.347052 10.131595 3.171366 20 6 0 2.119889 9.440134 4.055791 21 6 0 2.621982 7.813804 6.505053 22 6 0 2.249852 7.098283 7.625129 23 6 0 1.780200 5.496557 9.376802 24 6 0 1.658573 6.838350 9.749277 25 6 0 1.271825 7.320941 11.080666 26 6 0 1.069434 6.441031 12.146922 27 6 0 0.701853 6.917132 13.391368 28 6 0 0.532261 8.290730 13.584713 29 6 0 0.734564 9.179567 12.524838 30 6 0 1.101586 8.693338 11.284910 31 6 0 0.152074 8.786244 14.868942 32 1 0 4.999128 8.114551 0.469855 33 1 0 4.645929 5.110873 3.316839 34 1 0 1.267078 6.266254 3.226283 35 1 0 -0.180077 9.936467 1.642537 36 1 0 2.637969 8.887359 6.627331 37 1 0 1.614047 4.623523 9.985536 38 1 0 1.201966 5.376804 12.016285 39 1 0 0.547085 6.233944 14.213273 40 1 0 0.602715 10.240431 12.678912 41 1 0 1.259819 9.370012 10.458551 42 1 0 4.745252 8.537388 5.020328 43 1 0 5.057007 6.840051 5.455608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061380 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780625 4.443752 4.555198 0.964812 0.000000 6 N 6.844383 5.183648 5.417741 4.155314 4.673461 7 N 6.499660 5.211783 3.444941 4.008931 4.628675 8 N 5.327642 5.309041 3.604984 2.867283 3.621144 9 N 2.596559 7.624408 4.730260 4.191070 4.235417 10 N 9.324324 14.572527 11.555870 11.686223 11.591436 11 C 7.251180 5.110052 4.642768 4.574248 5.106138 12 C 5.598217 5.280070 4.839558 3.007006 3.667633 13 C 4.273580 5.769324 2.962029 2.344149 3.189729 14 C 3.321356 4.900120 2.834032 1.408634 1.950346 15 C 4.515063 3.609878 2.357350 2.456711 2.515620 16 C 5.021629 2.342413 3.625211 2.776889 2.478478 17 C 6.308383 1.345883 4.084861 4.159593 3.808995 18 C 7.042499 2.369018 3.624460 5.046846 4.811231 19 C 6.698348 3.614244 2.370423 4.869083 4.825962 20 C 5.531785 4.065521 1.370758 3.753574 3.869401 21 C 2.805791 5.808301 2.856881 2.389977 2.684933 22 C 1.767684 6.648094 4.167697 2.855954 2.967694 23 C 1.683940 8.378174 6.582271 4.419305 4.346304 24 C 2.555932 8.518783 6.050613 4.884166 4.850335 25 C 3.983919 9.739930 7.053200 6.339976 6.281832 26 C 4.668497 10.808019 8.402866 7.281489 7.189839 27 C 6.043542 11.980127 9.415933 8.618155 8.518566 28 C 6.746619 12.188984 9.271737 9.107837 9.025412 29 C 6.300377 11.259193 8.072057 8.381724 8.327961 30 C 4.995661 10.007293 6.871803 7.002018 6.964618 31 C 8.168894 13.495473 10.515169 10.530642 10.440653 32 H 8.279959 5.354381 5.189015 5.585651 6.052752 33 H 5.063362 5.665234 5.461222 2.689058 3.346023 34 H 4.731061 2.552091 4.517681 2.432074 1.978186 35 H 8.028247 2.585220 4.534033 6.084227 5.785495 36 H 3.750322 6.099827 2.194332 3.367951 3.644616 37 H 2.414783 9.142721 7.646037 5.189884 5.071800 38 H 4.376775 10.838729 8.782626 7.122116 7.016997 39 H 6.727282 12.830939 10.437949 9.398328 9.282553 40 H 7.132943 11.617346 8.206405 9.012353 8.971441 41 H 4.948443 9.342687 5.934945 6.573759 6.568998 42 H 4.906925 6.217461 2.327463 3.293061 4.057093 43 H 3.944126 6.634431 3.887768 2.489783 3.438074 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970964 6.878181 6.031093 0.000000 10 N 15.535091 14.285411 13.525360 7.583706 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441561 12 C 1.316937 2.205162 1.344653 6.799753 14.336605 13 C 3.584748 2.424092 1.438577 4.690167 12.118503 14 C 4.257224 3.344781 2.455037 3.765490 11.340353 15 C 4.250774 3.179456 2.853111 4.621746 12.013109 16 C 4.128956 3.707499 3.435529 5.555874 12.865217 17 C 4.739473 4.269670 4.386697 6.596371 13.653350 18 C 5.442743 4.455819 4.869029 6.835586 13.626795 19 C 5.496148 3.992868 4.448829 6.124679 12.862975 20 C 4.920893 3.306764 3.458129 5.023968 12.074683 21 C 5.697208 4.539466 3.750746 2.372510 9.903794 22 C 6.706236 5.797480 4.853112 1.337956 8.877898 23 C 8.483333 7.956755 6.840788 2.298984 7.750849 24 C 8.862135 7.982519 7.015903 1.337236 6.839944 25 C 10.280801 9.280530 8.375346 2.432201 5.372172 26 C 11.296728 10.455774 9.466782 3.707312 4.818527 27 C 12.609015 11.668509 10.729070 4.845613 3.498969 28 C 12.992475 11.834469 11.018373 5.045460 2.586909 29 C 12.126358 10.815542 10.102169 4.204045 3.501724 30 C 10.758557 9.499754 8.753998 2.822808 4.819816 31 C 14.394059 13.180928 12.398159 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314734 33 H 2.145550 3.227011 2.126848 6.626832 14.082093 34 H 3.977154 4.111128 3.583500 5.762962 13.094673 35 H 6.245291 5.346587 5.871730 7.753993 14.288338 36 H 6.177095 4.664123 4.143041 2.547604 9.700064 37 H 9.221226 8.864561 7.693167 3.331043 7.686487 38 H 11.161198 10.527274 9.446359 4.062425 5.616076 39 H 13.418395 12.578626 11.588891 5.805576 3.479034 40 H 12.606886 11.148160 10.545013 4.840411 3.483190 41 H 10.143015 8.741483 8.103979 2.459256 5.636616 42 H 4.201460 2.488775 2.046042 4.767821 11.960935 43 H 4.001980 3.235300 2.078205 4.646491 11.916996 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541412 1.559871 0.000000 16 C 4.068246 3.706988 3.553290 2.558529 1.394249 17 C 4.464839 4.654801 4.681795 3.822807 2.388312 18 C 4.829427 5.421918 5.065572 4.349001 2.789473 19 C 4.705823 5.310036 4.400141 3.843200 2.413313 20 C 4.257868 4.454657 3.135557 2.574509 1.390433 21 C 5.586401 4.609421 2.504909 1.470089 2.418536 22 C 6.775696 5.522046 3.585307 2.558310 3.597331 23 C 8.810223 7.226369 5.645935 4.717364 5.816128 24 C 8.980094 7.635349 5.698165 4.777195 5.733537 25 C 10.333736 9.060107 7.016692 6.142638 7.003925 26 C 11.459226 10.042816 8.131842 7.273149 8.208393 27 C 12.714976 11.361641 9.365681 8.529208 9.400272 28 C 12.954631 11.784579 9.624467 8.810891 9.551339 29 C 11.976524 10.966122 8.708479 7.909775 8.544229 30 C 10.638512 9.595866 7.369726 6.539951 7.217708 31 C 14.323017 13.191636 10.995853 10.203600 10.903067 32 H 1.077182 3.124939 4.439164 5.192285 4.710314 33 H 3.142129 1.075976 2.843078 3.315959 3.998919 34 H 4.270102 3.491402 3.787465 2.786791 2.173575 35 H 5.594874 6.364032 6.135844 5.428995 3.869163 36 H 5.832935 5.199586 2.906645 2.184959 2.662871 37 H 9.652969 7.958312 6.555196 5.661019 6.775031 38 H 11.450482 9.888703 8.170367 7.317114 8.344242 39 H 13.592612 12.154191 10.243022 9.413916 10.328704 40 H 12.348780 11.493778 9.159903 8.402484 8.915600 41 H 9.914946 9.036227 6.734870 5.929263 6.484219 42 H 3.737849 3.331765 1.083346 2.174205 2.846757 43 H 4.121500 2.788356 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541752 4.672922 4.970164 4.255711 2.982605 22 C 4.477661 5.648437 6.065572 5.463702 4.270988 23 C 6.409071 7.601735 8.196473 7.757489 6.631769 24 C 6.519630 7.605300 7.969101 7.362841 6.276773 25 C 7.820449 8.817043 9.060659 8.394192 7.386410 26 C 8.935030 9.967891 10.305250 9.708653 8.692783 27 C 10.156718 11.126689 11.373101 10.733010 9.773913 28 C 10.394775 11.263646 11.339583 10.606152 9.728414 29 C 9.460369 10.265131 10.226469 9.421727 8.585557 30 C 8.139175 9.001235 9.030697 8.243691 7.338584 31 C 11.752285 12.573123 12.587755 11.835169 11.010182 32 H 4.711196 4.820893 5.014512 4.970341 4.786034 33 H 4.038453 5.139223 6.064688 6.009276 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943999 4.856325 4.844021 3.893365 2.680818 37 H 7.262565 8.460770 9.133948 8.766017 7.656207 38 H 8.974819 10.075897 10.551280 10.042992 8.984581 39 H 11.033707 12.027656 12.334394 11.736922 10.766978 40 H 9.877108 10.584375 10.405797 9.537259 8.792071 41 H 7.477794 8.271752 8.187961 7.327393 6.460648 42 H 4.063708 5.011429 5.099783 4.184247 2.939016 43 H 4.395956 5.620863 6.103185 5.460384 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547542 1.468014 0.000000 26 C 6.010456 4.719319 3.011774 2.500729 1.397178 27 C 7.205016 5.973159 4.392904 3.766477 2.413975 28 C 7.397024 6.315748 5.203005 4.253064 2.785264 29 C 6.454879 5.534888 4.956617 3.746843 2.414286 30 C 5.092368 4.154119 3.784283 2.471717 1.397916 31 C 8.775005 7.728047 6.605788 5.681092 4.213312 32 H 6.493450 7.732352 9.825940 9.944630 11.274391 33 H 4.644018 5.315294 6.714485 7.299639 8.749056 34 H 3.870530 4.583444 6.219695 6.559726 7.924879 35 H 6.000109 7.053457 9.130956 8.871201 9.900872 36 H 1.080614 2.084953 4.448921 3.860596 4.914489 37 H 4.827793 3.478535 1.077196 2.227837 2.931295 38 H 6.191049 4.831542 2.704730 2.735677 2.158687 39 H 8.137432 6.859310 5.045370 4.639825 3.394118 40 H 6.934154 6.174696 5.898707 4.612131 3.394926 41 H 4.461772 3.764199 4.055198 2.659209 2.141463 42 H 2.690030 3.883689 6.084164 5.897226 7.090284 43 H 2.824691 3.557194 5.283768 5.475851 6.797068 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422924 1.397960 0.000000 30 C 2.411842 2.784217 2.403189 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447206 3.708840 32 H 12.433706 13.669890 13.855808 12.831344 11.510484 33 H 9.619303 10.968794 11.509256 10.800014 9.427968 34 H 8.924539 10.201572 10.579958 9.758795 8.417814 35 H 11.140981 12.162616 12.076069 10.946870 9.806294 36 H 6.237844 7.306336 7.293499 6.203944 4.908274 37 H 2.876026 4.206237 5.250975 5.289526 4.302834 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864749 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288226 9.436558 9.547713 8.533211 7.248835 43 H 7.799592 9.052602 9.415951 8.609928 7.284284 31 32 33 34 35 31 C 0.000000 32 H 15.207854 0.000000 33 H 12.928812 4.153570 0.000000 34 H 11.964326 4.994226 3.572077 0.000000 35 H 13.280480 5.614154 7.027089 4.251232 0.000000 36 H 8.608952 6.639790 5.408614 4.507400 5.821528 37 H 6.581282 10.686170 7.341753 6.964657 10.052457 38 H 4.567735 12.459283 9.360126 8.835128 11.415569 39 H 2.664615 14.568421 11.695900 11.010603 13.124818 40 H 2.667203 13.149482 11.415268 10.275585 11.068276 41 H 4.584696 10.739304 8.978310 7.870137 8.950770 42 H 10.869886 4.577122 3.827890 4.524858 6.133985 43 H 10.791520 5.146400 2.780894 4.434263 7.180136 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589911 2.204810 0.000000 39 H 8.304151 4.648185 2.447511 0.000000 40 H 6.526461 6.310842 4.945002 4.290606 0.000000 41 H 4.100060 4.783135 4.286676 4.943769 2.473746 42 H 2.673122 7.055216 8.455033 10.365361 8.872140 43 H 3.378779 6.106326 7.748866 9.869319 9.142178 41 42 43 41 H 0.000000 42 H 6.512739 0.000000 43 H 6.771173 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356220 0.0584773 0.0557155 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7708349221 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7356227294 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= -0.000047 0.000027 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1947. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2051 648. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3193. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3048 2904. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 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 -0.000000522 -0.000000136 -0.000000301 2 9 -0.000001738 0.000001569 0.000000681 3 9 0.000000291 -0.000000010 0.000000103 4 8 -0.000001161 0.000000041 -0.000000424 5 1 -0.000001232 0.000000359 -0.000000157 6 7 -0.000002100 -0.000000187 -0.000001019 7 7 -0.000001081 -0.000000346 -0.000000704 8 7 -0.000001192 -0.000000413 -0.000000847 9 7 0.000000611 -0.000000159 0.000000072 10 7 0.000003293 -0.000000419 0.000000914 11 6 -0.000001682 -0.000000220 -0.000000834 12 6 -0.000001783 -0.000000332 -0.000000960 13 6 -0.000000670 -0.000000532 -0.000000700 14 6 -0.000000619 0.000000012 -0.000000345 15 6 -0.000000657 0.000000297 0.000000127 16 6 -0.000001162 0.000000825 0.000000254 17 6 -0.000001217 0.000001220 0.000000568 18 6 -0.000000751 0.000001204 0.000000756 19 6 -0.000000285 0.000000856 0.000000541 20 6 -0.000000235 0.000000369 0.000000268 21 6 -0.000000056 -0.000000084 -0.000000112 22 6 0.000000009 -0.000000156 -0.000000056 23 6 0.000000019 -0.000000217 -0.000000204 24 6 0.000000631 -0.000000214 0.000000055 25 6 0.000001155 -0.000000248 0.000000222 26 6 0.000001182 -0.000000347 0.000000184 27 6 0.000001709 -0.000000382 0.000000356 28 6 0.000002269 -0.000000342 0.000000604 29 6 0.000002279 -0.000000256 0.000000657 30 6 0.000001721 -0.000000220 0.000000462 31 6 0.000002839 -0.000000379 0.000000777 32 1 -0.000001770 -0.000000117 -0.000000786 33 1 -0.000001959 -0.000000381 -0.000001096 34 1 -0.000001582 0.000000822 0.000000092 35 1 -0.000000762 0.000001538 0.000001047 36 1 0.000000365 -0.000000132 0.000000035 37 1 -0.000000110 -0.000000222 -0.000000250 38 1 0.000000756 -0.000000353 -0.000000007 39 1 0.000001734 -0.000000431 0.000000298 40 1 0.000002689 -0.000000237 0.000000836 41 1 0.000001714 -0.000000167 0.000000525 42 1 -0.000000237 -0.000000656 -0.000000657 43 1 -0.000000702 -0.000000818 -0.000000975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003293 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000079 RMS 0.000000018 Search for a local minimum. Step number 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= 4.55D-13 DEPred=-6.56D-12 R=-6.93D-02 Trust test=-6.93D-02 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-7.20487200D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003442 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 -0.00000 0.00000 -0.00000 -0.00000 3.34044 R2 3.18219 -0.00000 0.00000 -0.00000 -0.00000 3.18219 R3 2.54335 0.00000 0.00000 0.00000 0.00000 2.54335 R4 2.59036 0.00000 0.00000 -0.00000 -0.00000 2.59036 R5 1.82323 0.00000 0.00000 -0.00000 -0.00000 1.82323 R6 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R7 2.56512 -0.00000 0.00000 -0.00000 -0.00000 2.56512 R8 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48865 0.00000 0.00000 0.00000 0.00000 2.48865 R11 2.54103 -0.00000 0.00000 -0.00000 -0.00000 2.54103 R12 2.71852 0.00000 0.00000 0.00000 0.00000 2.71852 R13 2.52837 -0.00000 0.00000 -0.00000 -0.00000 2.52837 R14 2.52701 -0.00000 0.00000 0.00000 0.00000 2.52701 R15 2.18993 -0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 -0.00000 0.00000 -0.00000 -0.00000 2.03558 R17 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03330 R18 2.91887 -0.00000 0.00000 -0.00000 -0.00000 2.91886 R19 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R20 2.05638 0.00000 0.00000 -0.00000 -0.00000 2.05638 R21 2.94773 -0.00000 0.00000 -0.00000 -0.00000 2.94773 R22 2.77807 0.00000 0.00000 0.00000 0.00000 2.77807 R23 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61344 -0.00000 0.00000 -0.00000 -0.00000 2.61344 R26 2.03935 -0.00000 0.00000 0.00000 0.00000 2.03935 R27 2.63334 -0.00000 0.00000 0.00000 0.00000 2.63334 R28 2.60505 -0.00000 0.00000 -0.00000 -0.00000 2.60505 R29 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R30 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R31 2.60825 0.00000 0.00000 0.00000 0.00000 2.60825 R32 2.04207 -0.00000 0.00000 0.00000 0.00000 2.04207 R33 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R34 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R35 2.77414 0.00000 0.00000 0.00000 0.00000 2.77414 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64168 0.00000 0.00000 0.00000 0.00000 2.64168 R38 2.61195 0.00000 0.00000 -0.00000 -0.00000 2.61195 R39 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R40 2.64083 0.00000 0.00000 -0.00000 -0.00000 2.64083 R41 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 R42 2.64176 0.00000 0.00000 -0.00000 -0.00000 2.64176 R43 2.69862 -0.00000 0.00000 -0.00000 -0.00000 2.69862 R44 2.61066 0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A3 1.78862 -0.00000 0.00000 -0.00000 -0.00000 1.78862 A4 1.78464 0.00000 0.00000 -0.00000 -0.00000 1.78464 A5 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A6 2.10523 -0.00000 0.00000 0.00000 0.00000 2.10523 A7 2.25482 0.00000 0.00000 -0.00000 -0.00000 2.25482 A8 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A9 2.01096 -0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A11 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21913 -0.00000 0.00000 0.00000 0.00000 2.21913 A14 2.13923 0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A16 1.87820 -0.00000 0.00000 -0.00000 -0.00000 1.87820 A17 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A18 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A19 1.88699 0.00000 0.00000 -0.00000 -0.00000 1.88699 A20 1.92141 0.00000 0.00000 -0.00000 -0.00000 1.92141 A21 1.83230 0.00000 0.00000 -0.00000 -0.00000 1.83230 A22 1.94784 -0.00000 0.00000 -0.00000 -0.00000 1.94784 A23 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.96105 -0.00000 0.00000 0.00000 0.00000 1.96105 A26 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 A27 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A29 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A30 2.07039 0.00000 0.00000 -0.00000 -0.00000 2.07039 A31 2.13763 -0.00000 0.00000 0.00000 0.00000 2.13763 A32 2.07319 -0.00000 0.00000 -0.00000 -0.00000 2.07319 A33 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 A34 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A35 2.12830 0.00000 0.00000 0.00000 0.00000 2.12830 A36 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A37 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 A38 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A39 2.08660 -0.00000 0.00000 -0.00000 -0.00000 2.08660 A40 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 A41 2.09875 0.00000 0.00000 -0.00000 -0.00000 2.09875 A42 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A43 2.22789 0.00000 0.00000 0.00000 0.00000 2.22789 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.01217 -0.00000 0.00000 -0.00000 -0.00000 2.01217 A46 1.96742 0.00000 0.00000 -0.00000 -0.00000 1.96742 A47 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 A48 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A49 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A50 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A51 2.23188 0.00000 0.00000 0.00000 0.00000 2.23188 A52 1.99631 -0.00000 0.00000 -0.00000 -0.00000 1.99631 A53 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A54 2.18971 0.00000 0.00000 0.00000 0.00000 2.18971 A55 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A58 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A59 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A60 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A61 2.08910 0.00000 0.00000 0.00000 0.00000 2.08910 A62 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A63 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A64 2.09728 0.00000 0.00000 -0.00000 -0.00000 2.09728 A65 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A66 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A67 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A68 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A70 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A71 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D2 3.08333 0.00000 0.00000 0.00000 0.00000 3.08333 D3 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D4 3.13431 -0.00000 0.00000 0.00000 0.00000 3.13432 D5 -2.85223 -0.00000 0.00000 -0.00000 -0.00000 -2.85223 D6 -0.77522 0.00000 0.00000 0.00000 0.00000 -0.77522 D7 1.29593 -0.00000 0.00000 -0.00000 -0.00000 1.29593 D8 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D9 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D10 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D11 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03496 0.00000 0.00000 -0.00000 -0.00000 -3.03496 D14 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D15 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D16 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D17 -3.12719 -0.00000 0.00000 0.00000 0.00000 -3.12719 D18 3.02518 0.00000 0.00000 0.00000 0.00000 3.02518 D19 -0.11895 -0.00000 0.00000 0.00000 0.00000 -0.11895 D20 1.75076 -0.00000 0.00000 -0.00000 -0.00000 1.75076 D21 -0.35690 -0.00000 0.00000 -0.00000 -0.00000 -0.35690 D22 -2.44911 0.00000 0.00000 -0.00000 -0.00000 -2.44911 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93062 -0.00000 0.00000 -0.00000 -0.00000 2.93061 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08240 -0.00000 0.00000 -0.00000 -0.00000 -3.08240 D28 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D29 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D30 1.21204 0.00000 0.00000 0.00000 0.00000 1.21204 D31 -0.88488 0.00000 0.00000 0.00000 0.00000 -0.88488 D32 -2.93764 0.00000 0.00000 0.00000 0.00000 -2.93764 D33 -2.99285 -0.00000 0.00000 0.00000 0.00000 -2.99285 D34 1.19342 0.00000 0.00000 0.00000 0.00000 1.19342 D35 -0.85934 0.00000 0.00000 0.00000 0.00000 -0.85934 D36 -0.88984 -0.00000 0.00000 0.00000 0.00000 -0.88984 D37 -2.98675 0.00000 0.00000 0.00000 0.00000 -2.98675 D38 1.24367 0.00000 0.00000 0.00000 0.00000 1.24367 D39 -0.06799 -0.00000 0.00000 0.00000 0.00000 -0.06799 D40 -3.11856 -0.00000 0.00000 0.00000 0.00000 -3.11856 D41 1.95731 -0.00000 0.00000 0.00000 0.00000 1.95731 D42 -1.09326 -0.00000 0.00000 0.00000 0.00000 -1.09326 D43 -2.20404 0.00000 0.00000 0.00000 0.00000 -2.20404 D44 1.02858 -0.00000 0.00000 0.00000 0.00000 1.02858 D45 0.09302 -0.00000 0.00000 -0.00000 -0.00000 0.09301 D46 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D47 -1.96715 -0.00000 0.00000 -0.00000 -0.00000 -1.96715 D48 1.19209 -0.00000 0.00000 -0.00000 -0.00000 1.19209 D49 2.22212 -0.00000 0.00000 -0.00000 -0.00000 2.22212 D50 -0.90182 -0.00000 0.00000 -0.00000 -0.00000 -0.90183 D51 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D52 -0.00915 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D53 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D54 3.04409 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D55 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D56 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D57 -3.00363 0.00000 0.00000 0.00000 0.00000 -3.00363 D58 0.08543 0.00000 0.00000 0.00000 0.00000 0.08544 D59 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D60 -0.06181 -0.00000 0.00000 -0.00000 -0.00000 -0.06181 D61 0.06184 -0.00000 0.00000 -0.00000 -0.00000 0.06184 D62 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D63 -3.10136 0.00000 0.00000 0.00000 0.00000 -3.10136 D64 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D65 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D66 -2.98560 0.00000 0.00000 0.00000 0.00000 -2.98560 D67 -0.04288 -0.00000 0.00000 -0.00000 -0.00000 -0.04288 D68 3.03877 -0.00000 0.00000 -0.00000 -0.00000 3.03877 D69 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D70 -0.04870 0.00000 0.00000 -0.00000 -0.00000 -0.04870 D71 0.09218 -0.00000 0.00000 0.00000 0.00000 0.09218 D72 -3.10757 -0.00000 0.00000 0.00000 0.00000 -3.10757 D73 -3.06679 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D74 0.01664 -0.00000 0.00000 0.00000 0.00000 0.01664 D75 0.00453 0.00000 0.00000 -0.00000 -0.00000 0.00453 D76 3.13528 0.00000 0.00000 0.00000 0.00000 3.13528 D77 -3.12907 0.00000 0.00000 -0.00001 -0.00001 -3.12907 D78 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D79 -3.07765 -0.00000 0.00000 -0.00006 -0.00006 -3.07771 D80 0.06462 -0.00000 0.00000 -0.00005 -0.00005 0.06457 D81 0.07536 -0.00000 0.00000 -0.00006 -0.00006 0.07530 D82 -3.06556 -0.00000 0.00000 -0.00006 -0.00006 -3.06561 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13356 -0.00000 0.00000 -0.00001 -0.00001 -3.13356 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D90 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D93 3.13532 -0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D98 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D99 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-7.531333D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233983 5.336064 7.763116 2 9 0 -0.209405 7.358264 1.454109 3 9 0 3.029546 10.099841 4.840811 4 8 0 2.783139 5.893664 5.091164 5 1 0 1.838052 5.707568 5.036014 6 7 0 4.851969 6.240118 1.504166 7 7 0 4.808760 8.241242 2.550048 8 7 0 4.710840 7.232911 3.444441 9 7 0 1.916311 7.709220 8.767770 10 7 0 -0.156718 9.187811 15.911222 11 6 0 4.895022 7.593335 1.406763 12 6 0 4.725925 6.052029 2.801493 13 6 0 4.463372 7.507986 4.834620 14 6 0 2.973946 7.286569 5.178664 15 6 0 2.074388 8.054477 4.161653 16 6 0 1.282075 7.344778 3.260266 17 6 0 0.549349 8.050798 2.323644 18 6 0 0.525392 9.443957 2.303935 19 6 0 1.347030 10.131582 3.171369 20 6 0 2.119876 9.440128 4.055791 21 6 0 2.621986 7.813804 6.505054 22 6 0 2.249861 7.098282 7.625131 23 6 0 1.780215 5.496556 9.376804 24 6 0 1.658580 6.838349 9.749278 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069375 6.441027 12.146906 27 6 0 0.701791 6.917129 13.391351 28 6 0 0.532258 8.290733 13.584709 29 6 0 0.734622 9.179573 12.524850 30 6 0 1.101646 8.693343 11.284923 31 6 0 0.152068 8.786248 14.868937 32 1 0 4.999116 8.114564 0.469850 33 1 0 4.645948 5.110886 3.316837 34 1 0 1.267085 6.266240 3.226291 35 1 0 -0.180105 9.936441 1.642547 36 1 0 2.637967 8.887360 6.627330 37 1 0 1.614071 4.623521 9.985539 38 1 0 1.201857 5.376796 12.016259 39 1 0 0.546974 6.233938 14.213244 40 1 0 0.602818 10.240442 12.678934 41 1 0 1.259925 9.370020 10.458575 42 1 0 4.745250 8.537402 5.020323 43 1 0 5.057017 6.840067 5.455603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061374 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443751 4.555198 0.964812 0.000000 6 N 6.844386 5.183653 5.417739 4.155315 4.673462 7 N 6.499662 5.211786 3.444937 4.008931 4.628675 8 N 5.327645 5.309044 3.604982 2.867283 3.621144 9 N 2.596559 7.624400 4.730261 4.191070 4.235415 10 N 9.324326 14.572513 11.555867 11.686223 11.591435 11 C 7.251181 5.110057 4.642765 4.574249 5.106138 12 C 5.598221 5.280073 4.839556 3.007007 3.667634 13 C 4.273583 5.769325 2.962028 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408634 1.950346 15 C 4.515061 3.609878 2.357350 2.456711 2.515620 16 C 5.021625 2.342412 3.625211 2.776889 2.478477 17 C 6.308377 1.345883 4.084860 4.159592 3.808994 18 C 7.042494 2.369018 3.624460 5.046845 4.811230 19 C 6.698345 3.614244 2.370423 4.869083 4.825962 20 C 5.531783 4.065520 1.370758 3.753574 3.869401 21 C 2.805792 5.808299 2.856881 2.389977 2.684932 22 C 1.767684 6.648089 4.167697 2.855954 2.967693 23 C 1.683940 8.378165 6.582271 4.419306 4.346301 24 C 2.555932 8.518773 6.050613 4.884166 4.850333 25 C 3.983919 9.739919 7.053200 6.339976 6.281830 26 C 4.668498 10.807983 8.402869 7.281489 7.189827 27 C 6.043543 11.980093 9.415935 8.618155 8.518556 28 C 6.746621 12.188971 9.271735 9.107838 9.025411 29 C 6.300378 11.259203 8.072052 8.381724 8.327968 30 C 4.995661 10.007306 6.871798 7.002018 6.964625 31 C 8.168895 13.495459 10.515166 10.530642 10.440651 32 H 8.279961 5.354386 5.189011 5.585651 6.052752 33 H 5.063366 5.665238 5.461221 2.689059 3.346024 34 H 4.731057 2.552091 4.517681 2.432074 1.978185 35 H 8.028241 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142712 7.646037 5.189883 5.071797 38 H 4.376776 10.838675 8.782634 7.122116 7.016978 39 H 6.727283 12.830890 10.437953 9.398327 9.282538 40 H 7.132944 11.617372 8.206396 9.012354 8.971453 41 H 4.948444 9.342724 5.934936 6.573761 6.569015 42 H 4.906927 6.217463 2.327462 3.293060 4.057093 43 H 3.944130 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970966 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799755 14.336608 13 C 3.584748 2.424092 1.438577 4.690169 12.118505 14 C 4.257225 3.344781 2.455037 3.765490 11.340352 15 C 4.250775 3.179456 2.853111 4.621743 12.013104 16 C 4.128959 3.707501 3.435530 5.555869 12.865208 17 C 4.739477 4.269672 4.386699 6.596365 13.653337 18 C 5.442746 4.455821 4.869031 6.835579 13.626780 19 C 5.496149 3.992869 4.448829 6.124674 12.862963 20 C 4.920893 3.306763 3.458128 5.023965 12.074676 21 C 5.697209 4.539465 3.750746 2.372510 9.903792 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483336 7.956757 6.840791 2.298984 7.750851 24 C 8.862137 7.982521 7.015906 1.337236 6.839945 25 C 10.280804 9.280531 8.375349 2.432201 5.372172 26 C 11.296738 10.455785 9.466797 3.707313 4.818527 27 C 12.609025 11.668518 10.729083 4.845614 3.498969 28 C 12.992477 11.834469 11.018375 5.045460 2.586909 29 C 12.126352 10.815532 10.102160 4.204043 3.501724 30 C 10.758552 9.499743 8.753988 2.822806 4.819816 31 C 14.394060 13.180927 12.398160 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314732 33 H 2.145550 3.227011 2.126848 6.626835 14.082098 34 H 3.977158 4.111130 3.583503 5.762957 13.094666 35 H 6.245296 5.346590 5.871732 7.753985 14.288320 36 H 6.177095 4.664122 4.143041 2.547604 9.700061 37 H 9.221229 8.864562 7.693169 3.331043 7.686492 38 H 11.161216 10.527295 9.446385 4.062429 5.616075 39 H 13.418408 12.578641 11.588911 5.805577 3.479034 40 H 12.606875 11.148142 10.544996 4.840408 3.483190 41 H 10.143003 8.741462 8.103957 2.459252 5.636616 42 H 4.201460 2.488775 2.046042 4.767823 11.960936 43 H 4.001980 3.235301 2.078205 4.646495 11.917001 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068249 3.706990 3.553291 2.558529 1.394249 17 C 4.464842 4.654804 4.681796 3.822807 2.388312 18 C 4.829430 5.421920 5.065573 4.349001 2.789473 19 C 4.705824 5.310037 4.400141 3.843200 2.413313 20 C 4.257867 4.454657 3.135557 2.574508 1.390433 21 C 5.586401 4.609422 2.504910 1.470089 2.418535 22 C 6.775696 5.522048 3.585309 2.558310 3.597329 23 C 8.810226 7.226373 5.645938 4.717364 5.816124 24 C 8.980096 7.635353 5.698169 4.777196 5.733534 25 C 10.333737 9.060111 7.016696 6.142638 7.003920 26 C 11.459235 10.042829 8.131860 7.273152 8.208382 27 C 12.714984 11.361652 9.365696 8.529210 9.400261 28 C 12.954631 11.784583 9.624470 8.810890 9.551334 29 C 11.976517 10.966116 8.708468 7.909772 8.544231 30 C 10.638504 9.595859 7.369714 6.539948 7.217711 31 C 14.323017 13.191639 10.995855 10.203599 10.903061 32 H 1.077182 3.124939 4.439164 5.192284 4.710314 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270105 3.491406 3.787467 2.786791 2.173575 35 H 5.594877 6.364035 6.135845 5.428994 3.869163 36 H 5.832934 5.199586 2.906645 2.184959 2.662870 37 H 9.652971 7.958315 6.555198 5.661019 6.775027 38 H 11.450499 9.888726 8.170397 7.317120 8.344227 39 H 13.592625 12.154208 10.243045 9.413919 10.328690 40 H 12.348767 11.493765 9.159883 8.402479 8.915606 41 H 9.914931 9.036212 6.734843 5.929258 6.484229 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541750 4.672919 4.970161 4.255709 2.982604 22 C 4.477657 5.648432 6.065567 5.463699 4.270986 23 C 6.409065 7.601727 8.196465 7.757483 6.631765 24 C 6.519624 7.605292 7.969092 7.362835 6.276770 25 C 7.820442 8.817033 9.060648 8.394184 7.386406 26 C 8.935009 9.967862 10.305221 9.708633 8.692773 27 C 10.156697 11.126661 11.373072 10.732991 9.773903 28 C 10.394767 11.263634 11.339570 10.606142 9.728408 29 C 9.460375 10.265138 10.226474 9.421729 8.585556 30 C 8.139183 9.001245 9.030705 8.243695 7.338585 31 C 11.752276 12.573110 12.587741 11.835158 11.010175 32 H 4.711198 4.820896 5.014515 4.970342 4.786033 33 H 4.038455 5.139225 6.064690 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893363 2.680818 37 H 7.262558 8.460762 9.133940 8.766012 7.656203 38 H 8.974787 10.075854 10.551239 10.042965 8.984569 39 H 11.033679 12.027617 12.334355 11.736896 10.766965 40 H 9.877123 10.584395 10.405814 9.537269 8.792074 41 H 7.477817 8.271781 8.187988 7.327410 6.460656 42 H 4.063709 5.011431 5.099785 4.184249 2.939017 43 H 4.395956 5.620863 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719320 3.011774 2.500730 1.397178 27 C 7.205017 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253065 2.785265 29 C 6.454876 5.534887 4.956619 3.746843 2.414286 30 C 5.092364 4.154118 3.784285 2.471717 1.397916 31 C 8.775004 7.728046 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825942 9.944631 11.274392 33 H 4.644020 5.315297 6.714490 7.299643 8.749061 34 H 3.870529 4.583441 6.219689 6.559720 7.924872 35 H 6.000106 7.053452 9.130945 8.871190 9.900859 36 H 1.080614 2.084953 4.448921 3.860596 4.914488 37 H 4.827793 3.478534 1.077196 2.227838 2.931297 38 H 6.191055 4.831546 2.704729 2.735679 2.158688 39 H 8.137435 6.859311 5.045371 4.639825 3.394118 40 H 6.934148 6.174694 5.898709 4.612131 3.394926 41 H 4.461765 3.764196 4.055201 2.659209 2.141463 42 H 2.690031 3.883690 6.084168 5.897230 7.090288 43 H 2.824692 3.557197 5.283775 5.475858 6.797075 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422923 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447207 3.708840 32 H 12.433713 13.669896 13.855807 12.831336 11.510476 33 H 9.619318 10.968808 11.509261 10.800009 9.427962 34 H 8.924517 10.201552 10.579951 9.758802 8.417823 35 H 11.140946 12.162581 12.076053 10.946876 9.806303 36 H 6.237848 7.306338 7.293497 6.203939 4.908268 37 H 2.876027 4.206240 5.250980 5.289532 4.302839 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288246 9.436575 9.547715 8.533196 7.248819 43 H 7.799619 9.052626 9.415957 8.609915 7.284268 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928816 4.153570 0.000000 34 H 11.964318 4.994229 3.572080 0.000000 35 H 13.280462 5.614159 7.027092 4.251232 0.000000 36 H 8.608949 6.639789 5.408614 4.507399 5.821526 37 H 6.581287 10.686171 7.341757 6.964650 10.052447 38 H 4.567735 12.459298 9.360151 8.835095 11.415519 39 H 2.664615 14.568432 11.695919 11.010574 13.124770 40 H 2.667203 13.149468 11.415258 10.275601 11.068297 41 H 4.584696 10.739290 8.978296 7.870161 8.950802 42 H 10.869887 4.577122 3.827890 4.524860 6.133987 43 H 10.791525 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589919 2.204806 0.000000 39 H 8.304155 4.648186 2.447511 0.000000 40 H 6.526452 6.310848 4.945001 4.290606 0.000000 41 H 4.100049 4.783141 4.286676 4.943769 2.473745 42 H 2.673122 7.055219 8.455068 10.365387 8.872113 43 H 3.378780 6.106331 7.748912 9.869355 9.142152 41 42 43 41 H 0.000000 42 H 6.512705 0.000000 43 H 6.771137 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356215 0.0584773 0.0557156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7709390219 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.7357268312 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-88315.chk" B after Tr= 0.000051 -0.000029 0.000016 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2118. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 2857 2711. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2422 1985. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1756.79998526 A.U. after 5 cycles NFock= 5 Conv=0.85D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000545 -0.000000147 -0.000000362 2 9 -0.000001733 0.000001594 0.000000696 3 9 0.000000219 -0.000000034 0.000000058 4 8 -0.000001134 0.000000021 -0.000000416 5 1 -0.000001227 0.000000384 -0.000000160 6 7 -0.000002129 -0.000000226 -0.000000980 7 7 -0.000001106 -0.000000321 -0.000000722 8 7 -0.000001160 -0.000000430 -0.000000795 9 7 0.000000601 -0.000000173 0.000000110 10 7 0.000003292 -0.000000412 0.000000933 11 6 -0.000001652 -0.000000193 -0.000000821 12 6 -0.000001790 -0.000000347 -0.000001016 13 6 -0.000000645 -0.000000518 -0.000000718 14 6 -0.000000645 -0.000000112 -0.000000225 15 6 -0.000000685 0.000000526 0.000000051 16 6 -0.000001226 0.000000792 0.000000213 17 6 -0.000001240 0.000001170 0.000000537 18 6 -0.000000736 0.000001212 0.000000747 19 6 -0.000000191 0.000000729 0.000000655 20 6 -0.000000196 0.000000447 0.000000262 21 6 -0.000000030 -0.000000129 -0.000000105 22 6 0.000000082 -0.000000100 -0.000000134 23 6 0.000000006 -0.000000189 -0.000000133 24 6 0.000000561 -0.000000208 0.000000047 25 6 0.000001188 -0.000000267 0.000000246 26 6 0.000001187 -0.000000317 0.000000168 27 6 0.000001751 -0.000000357 0.000000348 28 6 0.000002273 -0.000000336 0.000000580 29 6 0.000002244 -0.000000280 0.000000649 30 6 0.000001710 -0.000000228 0.000000486 31 6 0.000002834 -0.000000388 0.000000762 32 1 -0.000001767 -0.000000115 -0.000000791 33 1 -0.000001963 -0.000000382 -0.000001088 34 1 -0.000001583 0.000000817 0.000000089 35 1 -0.000000783 0.000001552 0.000001017 36 1 0.000000378 -0.000000124 0.000000032 37 1 -0.000000110 -0.000000235 -0.000000227 38 1 0.000000787 -0.000000369 -0.000000016 39 1 0.000001745 -0.000000431 0.000000311 40 1 0.000002675 -0.000000245 0.000000835 41 1 0.000001691 -0.000000168 0.000000509 42 1 -0.000000242 -0.000000643 -0.000000650 43 1 -0.000000707 -0.000000819 -0.000000985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003292 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000019 Search for a local minimum. Step number 236 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= 2.73D-11 DEPred=-7.53D-12 R=-3.62D+00 Trust test=-3.62D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00107 0.00375 0.00546 0.00637 0.01107 Eigenvalues --- 0.01189 0.01370 0.01523 0.01611 0.01839 Eigenvalues --- 0.01855 0.01880 0.01958 0.02074 0.02119 Eigenvalues --- 0.02122 0.02159 0.02183 0.02188 0.02224 Eigenvalues --- 0.02228 0.02238 0.02253 0.02256 0.02269 Eigenvalues --- 0.02309 0.02365 0.02474 0.02492 0.02524 Eigenvalues --- 0.02639 0.03565 0.03701 0.04741 0.05399 Eigenvalues --- 0.05568 0.06523 0.06587 0.07050 0.07449 Eigenvalues --- 0.07915 0.08248 0.09279 0.12244 0.12813 Eigenvalues --- 0.15288 0.15682 0.15900 0.15976 0.15988 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16144 Eigenvalues --- 0.16147 0.16676 0.20150 0.21785 0.22056 Eigenvalues --- 0.22684 0.23028 0.23483 0.23603 0.23705 Eigenvalues --- 0.24008 0.24377 0.24844 0.24943 0.25036 Eigenvalues --- 0.25245 0.25806 0.25849 0.26252 0.27085 Eigenvalues --- 0.28267 0.29647 0.33225 0.33807 0.34845 Eigenvalues --- 0.34894 0.35406 0.35505 0.35801 0.35864 Eigenvalues --- 0.35879 0.35928 0.35954 0.36103 0.36260 Eigenvalues --- 0.36379 0.36475 0.37031 0.38335 0.40758 Eigenvalues --- 0.41240 0.41479 0.42248 0.42425 0.42985 Eigenvalues --- 0.43951 0.44951 0.45252 0.46248 0.46491 Eigenvalues --- 0.47055 0.47266 0.47451 0.48515 0.49970 Eigenvalues --- 0.50274 0.52245 0.52337 0.52647 0.53567 Eigenvalues --- 0.54217 0.54502 0.54700 0.56930 0.57227 Eigenvalues --- 0.61066 0.67196 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-8.22630765D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06820440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003669 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34044 0.00000 0.00000 0.00000 0.00000 3.34044 R2 3.18219 0.00000 0.00000 0.00000 0.00000 3.18219 R3 2.54335 -0.00000 0.00000 -0.00000 -0.00000 2.54335 R4 2.59036 -0.00000 0.00000 0.00000 0.00000 2.59036 R5 1.82323 -0.00000 0.00000 0.00000 0.00000 1.82323 R6 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R7 2.56512 0.00000 0.00000 0.00000 0.00000 2.56512 R8 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48865 -0.00000 0.00000 -0.00000 -0.00000 2.48865 R11 2.54103 0.00000 0.00000 0.00000 0.00000 2.54103 R12 2.71852 -0.00000 0.00000 -0.00000 -0.00000 2.71852 R13 2.52837 0.00000 0.00000 0.00000 0.00000 2.52837 R14 2.52701 0.00000 0.00000 -0.00000 -0.00000 2.52701 R15 2.18993 0.00000 0.00000 0.00000 0.00000 2.18993 R16 2.03558 0.00000 0.00000 0.00000 0.00000 2.03558 R17 2.03330 0.00000 0.00000 0.00000 0.00000 2.03330 R18 2.91886 0.00000 0.00000 0.00000 0.00000 2.91887 R19 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R20 2.05638 -0.00000 0.00000 0.00000 0.00000 2.05638 R21 2.94773 0.00000 0.00000 0.00000 0.00000 2.94773 R22 2.77807 -0.00000 0.00000 -0.00000 -0.00000 2.77807 R23 2.63475 0.00000 0.00000 0.00000 0.00000 2.63475 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61344 0.00000 0.00000 0.00000 0.00000 2.61344 R26 2.03935 0.00000 0.00000 -0.00000 -0.00000 2.03935 R27 2.63334 0.00000 0.00000 -0.00000 -0.00000 2.63334 R28 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R29 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R30 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R31 2.60825 -0.00000 0.00000 -0.00000 -0.00000 2.60825 R32 2.04207 0.00000 0.00000 -0.00000 -0.00000 2.04207 R33 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R34 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R35 2.77414 -0.00000 0.00000 -0.00000 -0.00000 2.77414 R36 2.64028 -0.00000 0.00000 -0.00000 -0.00000 2.64028 R37 2.64168 -0.00000 0.00000 -0.00000 -0.00000 2.64168 R38 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R39 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R40 2.64083 -0.00000 0.00000 0.00000 0.00000 2.64083 R41 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R42 2.64176 -0.00000 0.00000 0.00000 0.00000 2.64176 R43 2.69862 -0.00000 0.00000 0.00000 0.00000 2.69862 R44 2.61066 -0.00000 0.00000 -0.00000 -0.00000 2.61066 R45 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R46 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90389 A3 1.78862 0.00000 0.00000 0.00000 0.00000 1.78862 A4 1.78464 -0.00000 0.00000 0.00000 0.00000 1.78464 A5 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A6 2.10523 0.00000 0.00000 -0.00000 -0.00000 2.10523 A7 2.25482 -0.00000 0.00000 0.00000 0.00000 2.25482 A8 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01096 0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A11 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21913 0.00000 0.00000 -0.00000 -0.00000 2.21913 A14 2.13923 -0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A16 1.87820 0.00000 0.00000 0.00000 0.00000 1.87820 A17 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A18 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A19 1.88699 -0.00000 0.00000 0.00000 0.00000 1.88699 A20 1.92141 -0.00000 0.00000 0.00000 0.00000 1.92141 A21 1.83230 -0.00000 0.00000 0.00000 0.00000 1.83230 A22 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A23 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A24 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A25 1.96105 0.00000 0.00000 -0.00000 -0.00000 1.96105 A26 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 A27 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A28 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A30 2.07039 -0.00000 0.00000 0.00000 0.00000 2.07039 A31 2.13763 0.00000 0.00000 -0.00000 -0.00000 2.13763 A32 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 A33 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 A34 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A35 2.12830 -0.00000 0.00000 -0.00000 -0.00000 2.12830 A36 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A37 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A38 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A39 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A40 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A41 2.09875 -0.00000 0.00000 0.00000 0.00000 2.09875 A42 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A43 2.22789 -0.00000 0.00000 -0.00000 -0.00000 2.22789 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.01217 0.00000 0.00000 0.00000 0.00000 2.01217 A46 1.96742 -0.00000 0.00000 0.00000 0.00000 1.96742 A47 2.19269 -0.00000 0.00000 -0.00000 -0.00000 2.19269 A48 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A49 1.95011 -0.00000 0.00000 -0.00000 -0.00000 1.95011 A50 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A51 2.23188 -0.00000 0.00000 -0.00000 -0.00000 2.23188 A52 1.99631 0.00000 0.00000 0.00000 0.00000 1.99631 A53 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A54 2.18971 -0.00000 0.00000 -0.00000 -0.00000 2.18971 A55 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A58 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A59 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A60 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.08910 0.00000 0.00000 -0.00000 -0.00000 2.08910 A62 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A63 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A64 2.09728 -0.00000 0.00000 0.00000 0.00000 2.09728 A65 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A66 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A67 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A68 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A69 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A70 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A71 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D2 3.08333 -0.00000 0.00000 -0.00000 -0.00000 3.08333 D3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D4 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13431 D5 -2.85223 0.00000 0.00000 0.00000 0.00000 -2.85223 D6 -0.77522 -0.00000 0.00000 -0.00000 -0.00000 -0.77522 D7 1.29593 0.00000 0.00000 0.00000 0.00000 1.29593 D8 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D9 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D10 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03496 -0.00000 0.00000 0.00000 0.00000 -3.03496 D14 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D15 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D16 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D17 -3.12719 0.00000 0.00000 -0.00000 -0.00000 -3.12719 D18 3.02518 -0.00000 0.00000 -0.00000 -0.00000 3.02518 D19 -0.11895 0.00000 0.00000 -0.00000 -0.00000 -0.11895 D20 1.75076 0.00000 0.00000 0.00000 0.00000 1.75076 D21 -0.35690 0.00000 0.00000 0.00000 0.00000 -0.35690 D22 -2.44911 -0.00000 0.00000 0.00000 0.00000 -2.44911 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08240 0.00000 0.00000 0.00000 0.00000 -3.08240 D28 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D29 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D30 1.21204 -0.00000 0.00000 -0.00000 -0.00000 1.21204 D31 -0.88488 -0.00000 0.00000 -0.00000 -0.00000 -0.88488 D32 -2.93764 -0.00000 0.00000 -0.00000 -0.00000 -2.93764 D33 -2.99285 0.00000 0.00000 -0.00000 -0.00000 -2.99285 D34 1.19342 -0.00000 0.00000 -0.00000 -0.00000 1.19342 D35 -0.85934 -0.00000 0.00000 -0.00000 -0.00000 -0.85934 D36 -0.88984 0.00000 0.00000 -0.00000 -0.00000 -0.88984 D37 -2.98675 -0.00000 0.00000 -0.00000 -0.00000 -2.98675 D38 1.24367 -0.00000 0.00000 -0.00000 -0.00000 1.24367 D39 -0.06799 0.00000 0.00000 -0.00000 -0.00000 -0.06799 D40 -3.11856 0.00000 0.00000 -0.00000 -0.00000 -3.11856 D41 1.95731 0.00000 0.00000 -0.00000 -0.00000 1.95731 D42 -1.09326 0.00000 0.00000 -0.00000 -0.00000 -1.09326 D43 -2.20404 -0.00000 0.00000 -0.00000 -0.00000 -2.20404 D44 1.02858 0.00000 0.00000 -0.00000 -0.00000 1.02858 D45 0.09301 0.00000 0.00000 0.00000 0.00000 0.09302 D46 -3.03093 0.00000 0.00000 0.00000 0.00000 -3.03093 D47 -1.96715 0.00000 0.00000 0.00000 0.00000 -1.96715 D48 1.19209 0.00000 0.00000 0.00000 0.00000 1.19209 D49 2.22212 0.00000 0.00000 0.00000 0.00000 2.22212 D50 -0.90183 0.00000 0.00000 0.00000 0.00000 -0.90182 D51 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D52 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00915 D53 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D54 3.04409 0.00000 0.00000 0.00000 0.00000 3.04409 D55 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D56 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D57 -3.00363 -0.00000 0.00000 -0.00000 -0.00000 -3.00363 D58 0.08544 -0.00000 0.00000 -0.00000 -0.00000 0.08543 D59 3.13766 -0.00000 0.00000 0.00000 0.00000 3.13766 D60 -0.06181 0.00000 0.00000 0.00000 0.00000 -0.06181 D61 0.06184 0.00000 0.00000 0.00000 0.00000 0.06184 D62 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D63 -3.10136 -0.00000 0.00000 -0.00000 -0.00000 -3.10136 D64 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D65 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D66 -2.98560 -0.00000 0.00000 -0.00000 -0.00000 -2.98560 D67 -0.04288 0.00000 0.00000 0.00000 0.00000 -0.04288 D68 3.03877 0.00000 0.00000 0.00000 0.00000 3.03877 D69 3.03883 0.00000 0.00000 0.00000 0.00000 3.03883 D70 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D71 0.09218 0.00000 0.00000 -0.00000 -0.00000 0.09218 D72 -3.10757 0.00000 0.00000 -0.00000 -0.00000 -3.10757 D73 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06679 D74 0.01664 0.00000 0.00000 -0.00000 -0.00000 0.01664 D75 0.00453 -0.00000 0.00000 0.00000 0.00000 0.00453 D76 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D77 -3.12907 -0.00000 0.00000 0.00001 0.00001 -3.12907 D78 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D79 -3.07771 0.00000 0.00000 0.00006 0.00006 -3.07765 D80 0.06457 0.00000 0.00000 0.00006 0.00006 0.06462 D81 0.07530 0.00000 0.00000 0.00006 0.00006 0.07536 D82 -3.06561 0.00000 0.00000 0.00006 0.00006 -3.06555 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13356 0.00000 0.00000 0.00001 0.00001 -3.13356 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D90 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D91 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 0.00000 0.00000 -0.00000 -0.00000 3.13532 D94 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D98 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D99 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14029 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-8.562053D-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) 1.7677 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6839 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3459 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3708 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9648 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4086 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3574 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3169 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3514 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3169 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3447 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4386 -DE/DX = 0.0 ! ! R13 R(9,22) 1.338 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3372 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1589 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0772 -DE/DX = 0.0 ! ! R17 R(12,33) 1.076 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5446 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0833 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0882 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5599 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4701 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3942 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3904 -DE/DX = 0.0 ! ! R25 R(16,17) 1.383 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0792 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3935 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3785 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0852 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3629 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3802 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0806 -DE/DX = 0.0 ! ! R33 R(23,24) 1.3978 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0772 -DE/DX = 0.0 ! ! R35 R(24,25) 1.468 -DE/DX = 0.0 ! ! R36 R(25,26) 1.3972 -DE/DX = 0.0 ! ! R37 R(25,30) 1.3979 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3822 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0804 -DE/DX = 0.0 ! ! R40 R(27,28) 1.3975 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0799 -DE/DX = 0.0 ! ! R42 R(28,29) 1.398 -DE/DX = 0.0 ! ! R43 R(28,31) 1.428 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3815 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0801 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0797 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.9807 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.0848 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.4805 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.2525 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.755 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.621 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.1919 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.1795 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.2197 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2209 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.558 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.2842 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.147 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.5686 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.7147 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.613 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.8921 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.4219 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.1168 -DE/DX = 0.0 ! ! A20 A(42,13,43) 110.0885 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.9829 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.6033 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.2254 -DE/DX = 0.0 ! ! A24 A(13,14,15) 109.8949 -DE/DX = 0.0 ! ! A25 A(13,14,21) 112.3596 -DE/DX = 0.0 ! ! A26 A(15,14,21) 105.8805 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.9101 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.4241 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.466 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.6247 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.4772 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.7851 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.2655 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.7093 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.9426 -DE/DX = 0.0 ! ! A36 A(17,18,19) 118.6552 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.2614 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.9974 -DE/DX = 0.0 ! ! A39 A(18,19,20) 119.5534 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.2407 -DE/DX = 0.0 ! ! A41 A(3,20,19) 120.2494 -DE/DX = 0.0 ! ! A42 A(15,20,19) 122.4413 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.6487 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.0554 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.2889 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.7248 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.6319 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.5706 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.7331 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.388 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.8773 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.38 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.1561 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.4609 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.5509 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.1651 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.2839 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.5769 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.6849 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.7375 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.6969 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.3604 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.9426 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.1652 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.8538 -DE/DX = 0.0 ! ! A66 A(29,28,31) 119.981 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.6784 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.9131 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.4085 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.5985 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.052 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.3494 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9722 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9838 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.2603 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.6619 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.0023 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.583 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -163.4205 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -44.4168 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 74.2512 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.2108 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.7849 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.6973 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.4565 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.7678 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -173.8905 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.3445 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.2373 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.9707 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.1747 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 173.3303 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -6.8152 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 100.3114 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -20.449 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -140.3234 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -71.3277 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 167.9119 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 48.0375 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.4554 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.6086 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.4618 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.8769 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 69.4445 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -50.6997 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -168.3142 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -171.4777 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 68.378 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -49.2365 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -50.9842 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -171.1284 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 71.2571 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -3.8957 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -178.6803 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 112.1456 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.639 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -126.2822 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.9332 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 5.3294 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -173.6596 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -112.7092 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 68.3018 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 127.3183 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -51.6707 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -176.6093 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -0.5244 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.6714 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 174.4134 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 2.7623 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 179.7528 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -172.0955 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.8951 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.7749 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.5412 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.5432 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.7729 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -177.6948 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 5.5751 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 5.668 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -171.0621 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.457 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 174.1089 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.1123 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.7902 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 5.2816 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -178.0507 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -175.7142 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.9535 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.2594 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.6385 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.2823 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.0968 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -176.3362 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 3.7027 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 4.3179 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -175.6432 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8157 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.4993 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1453 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.5396 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8281 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0924 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1339 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9456 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0503 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.952 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.6407 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.261 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0577 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9781 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8444 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1198 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.069 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9775 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9668 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0134 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0276 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9471 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9256 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0062 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233983 5.336064 7.763116 2 9 0 -0.209405 7.358264 1.454109 3 9 0 3.029546 10.099841 4.840811 4 8 0 2.783139 5.893664 5.091164 5 1 0 1.838052 5.707568 5.036014 6 7 0 4.851969 6.240118 1.504166 7 7 0 4.808760 8.241242 2.550048 8 7 0 4.710840 7.232911 3.444441 9 7 0 1.916311 7.709220 8.767770 10 7 0 -0.156718 9.187811 15.911222 11 6 0 4.895022 7.593335 1.406763 12 6 0 4.725925 6.052029 2.801493 13 6 0 4.463372 7.507986 4.834620 14 6 0 2.973946 7.286569 5.178664 15 6 0 2.074388 8.054477 4.161653 16 6 0 1.282075 7.344778 3.260266 17 6 0 0.549349 8.050798 2.323644 18 6 0 0.525392 9.443957 2.303935 19 6 0 1.347030 10.131582 3.171369 20 6 0 2.119876 9.440128 4.055791 21 6 0 2.621986 7.813804 6.505054 22 6 0 2.249861 7.098282 7.625131 23 6 0 1.780215 5.496556 9.376804 24 6 0 1.658580 6.838349 9.749278 25 6 0 1.271827 7.320941 11.080665 26 6 0 1.069375 6.441027 12.146906 27 6 0 0.701791 6.917129 13.391351 28 6 0 0.532258 8.290733 13.584709 29 6 0 0.734622 9.179573 12.524850 30 6 0 1.101646 8.693343 11.284923 31 6 0 0.152068 8.786248 14.868937 32 1 0 4.999116 8.114564 0.469850 33 1 0 4.645948 5.110886 3.316837 34 1 0 1.267085 6.266240 3.226291 35 1 0 -0.180105 9.936441 1.642547 36 1 0 2.637967 8.887360 6.627330 37 1 0 1.614071 4.623521 9.985539 38 1 0 1.201857 5.376796 12.016259 39 1 0 0.546974 6.233938 14.213244 40 1 0 0.602818 10.240442 12.678934 41 1 0 1.259925 9.370020 10.458575 42 1 0 4.745250 8.537402 5.020323 43 1 0 5.057017 6.840067 5.455603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061374 0.000000 3 F 5.645030 5.429254 0.000000 4 O 2.784208 4.932397 4.220820 0.000000 5 H 2.780623 4.443751 4.555198 0.964812 0.000000 6 N 6.844386 5.183653 5.417739 4.155315 4.673462 7 N 6.499662 5.211786 3.444937 4.008931 4.628675 8 N 5.327645 5.309044 3.604982 2.867283 3.621144 9 N 2.596559 7.624400 4.730261 4.191070 4.235415 10 N 9.324326 14.572513 11.555867 11.686223 11.591435 11 C 7.251181 5.110057 4.642765 4.574249 5.106138 12 C 5.598221 5.280073 4.839556 3.007007 3.667634 13 C 4.273583 5.769325 2.962028 2.344149 3.189728 14 C 3.321357 4.900120 2.834032 1.408634 1.950346 15 C 4.515061 3.609878 2.357350 2.456711 2.515620 16 C 5.021625 2.342412 3.625211 2.776889 2.478477 17 C 6.308377 1.345883 4.084860 4.159592 3.808994 18 C 7.042494 2.369018 3.624460 5.046845 4.811230 19 C 6.698345 3.614244 2.370423 4.869083 4.825962 20 C 5.531783 4.065520 1.370758 3.753574 3.869401 21 C 2.805792 5.808299 2.856881 2.389977 2.684932 22 C 1.767684 6.648089 4.167697 2.855954 2.967693 23 C 1.683940 8.378165 6.582271 4.419306 4.346301 24 C 2.555932 8.518773 6.050613 4.884166 4.850333 25 C 3.983919 9.739919 7.053200 6.339976 6.281830 26 C 4.668498 10.807983 8.402869 7.281489 7.189827 27 C 6.043543 11.980093 9.415935 8.618155 8.518556 28 C 6.746621 12.188971 9.271735 9.107838 9.025411 29 C 6.300378 11.259203 8.072052 8.381724 8.327968 30 C 4.995661 10.007306 6.871798 7.002018 6.964625 31 C 8.168895 13.495459 10.515166 10.530642 10.440651 32 H 8.279961 5.354386 5.189011 5.585651 6.052752 33 H 5.063366 5.665238 5.461221 2.689059 3.346024 34 H 4.731057 2.552091 4.517681 2.432074 1.978185 35 H 8.028241 2.585220 4.534032 6.084227 5.785494 36 H 3.750322 6.099826 2.194332 3.367951 3.644616 37 H 2.414782 9.142712 7.646037 5.189883 5.071797 38 H 4.376776 10.838675 8.782634 7.122116 7.016978 39 H 6.727283 12.830890 10.437953 9.398327 9.282538 40 H 7.132944 11.617372 8.206396 9.012354 8.971453 41 H 4.948444 9.342724 5.934936 6.573761 6.569015 42 H 4.906927 6.217463 2.327462 3.293060 4.057093 43 H 3.944130 6.634432 3.887768 2.489783 3.438073 6 7 8 9 10 6 N 0.000000 7 N 2.258369 0.000000 8 N 2.184084 1.351391 0.000000 9 N 7.970966 6.878181 6.031094 0.000000 10 N 15.535093 14.285410 13.525361 7.583705 0.000000 11 C 1.357401 1.316938 2.077490 7.941699 15.441560 12 C 1.316937 2.205162 1.344653 6.799755 14.336608 13 C 3.584748 2.424092 1.438577 4.690169 12.118505 14 C 4.257225 3.344781 2.455037 3.765490 11.340352 15 C 4.250775 3.179456 2.853111 4.621743 12.013104 16 C 4.128959 3.707501 3.435530 5.555869 12.865208 17 C 4.739477 4.269672 4.386699 6.596365 13.653337 18 C 5.442746 4.455821 4.869031 6.835579 13.626780 19 C 5.496149 3.992869 4.448829 6.124674 12.862963 20 C 4.920893 3.306763 3.458128 5.023965 12.074676 21 C 5.697209 4.539465 3.750746 2.372510 9.903792 22 C 6.706237 5.797480 4.853113 1.337956 8.877898 23 C 8.483336 7.956757 6.840791 2.298984 7.750851 24 C 8.862137 7.982521 7.015906 1.337236 6.839945 25 C 10.280804 9.280531 8.375349 2.432201 5.372172 26 C 11.296738 10.455785 9.466797 3.707313 4.818527 27 C 12.609025 11.668518 10.729083 4.845614 3.498969 28 C 12.992477 11.834469 11.018375 5.045460 2.586909 29 C 12.126352 10.815532 10.102160 4.204043 3.501724 30 C 10.758552 9.499743 8.753988 2.822806 4.819816 31 C 14.394060 13.180927 12.398160 6.441800 1.158861 32 H 2.145929 2.092728 3.115864 8.861347 16.314732 33 H 2.145550 3.227011 2.126848 6.626835 14.082098 34 H 3.977158 4.111130 3.583503 5.762957 13.094666 35 H 6.245296 5.346590 5.871732 7.753985 14.288320 36 H 6.177095 4.664122 4.143041 2.547604 9.700061 37 H 9.221229 8.864562 7.693169 3.331043 7.686492 38 H 11.161216 10.527295 9.446385 4.062429 5.616075 39 H 13.418408 12.578641 11.588911 5.805577 3.479034 40 H 12.606875 11.148142 10.544996 4.840408 3.483190 41 H 10.143003 8.741462 8.103957 2.459252 5.636616 42 H 4.201460 2.488775 2.046042 4.767823 11.960936 43 H 4.001980 3.235301 2.078205 4.646495 11.917001 11 12 13 14 15 11 C 0.000000 12 C 2.085544 0.000000 13 C 3.455982 2.514428 0.000000 14 C 4.244040 3.200696 1.544597 0.000000 15 C 3.969641 3.590331 2.541413 1.559871 0.000000 16 C 4.068249 3.706990 3.553291 2.558529 1.394249 17 C 4.464842 4.654804 4.681796 3.822807 2.388312 18 C 4.829430 5.421920 5.065573 4.349001 2.789473 19 C 4.705824 5.310037 4.400141 3.843200 2.413313 20 C 4.257867 4.454657 3.135557 2.574508 1.390433 21 C 5.586401 4.609422 2.504910 1.470089 2.418535 22 C 6.775696 5.522048 3.585309 2.558310 3.597329 23 C 8.810226 7.226373 5.645938 4.717364 5.816124 24 C 8.980096 7.635353 5.698169 4.777196 5.733534 25 C 10.333737 9.060111 7.016696 6.142638 7.003920 26 C 11.459235 10.042829 8.131860 7.273152 8.208382 27 C 12.714984 11.361652 9.365696 8.529210 9.400261 28 C 12.954631 11.784583 9.624470 8.810890 9.551334 29 C 11.976517 10.966116 8.708468 7.909772 8.544231 30 C 10.638504 9.595859 7.369714 6.539948 7.217711 31 C 14.323017 13.191639 10.995855 10.203599 10.903061 32 H 1.077182 3.124939 4.439164 5.192284 4.710314 33 H 3.142129 1.075976 2.843078 3.315960 3.998920 34 H 4.270105 3.491406 3.787467 2.786791 2.173575 35 H 5.594877 6.364035 6.135845 5.428994 3.869163 36 H 5.832934 5.199586 2.906645 2.184959 2.662870 37 H 9.652971 7.958315 6.555198 5.661019 6.775027 38 H 11.450499 9.888726 8.170397 7.317120 8.344227 39 H 13.592625 12.154208 10.243045 9.413919 10.328690 40 H 12.348767 11.493765 9.159883 8.402479 8.915606 41 H 9.914931 9.036212 6.734843 5.929258 6.484229 42 H 3.737849 3.331765 1.083346 2.174205 2.846758 43 H 4.121500 2.788355 1.088187 2.148312 3.470616 16 17 18 19 20 16 C 0.000000 17 C 1.382972 0.000000 18 C 2.427692 1.393505 0.000000 19 C 2.788978 2.384239 1.378535 0.000000 20 C 2.392752 2.719766 2.368838 1.362939 0.000000 21 C 3.541750 4.672919 4.970161 4.255709 2.982604 22 C 4.477657 5.648432 6.065567 5.463699 4.270986 23 C 6.409065 7.601727 8.196465 7.757483 6.631765 24 C 6.519624 7.605292 7.969092 7.362835 6.276770 25 C 7.820442 8.817033 9.060648 8.394184 7.386406 26 C 8.935009 9.967862 10.305221 9.708633 8.692773 27 C 10.156697 11.126661 11.373072 10.732991 9.773903 28 C 10.394767 11.263634 11.339570 10.606142 9.728408 29 C 9.460375 10.265138 10.226474 9.421729 8.585556 30 C 8.139183 9.001245 9.030705 8.243695 7.338585 31 C 11.752276 12.573110 12.587741 11.835158 11.010175 32 H 4.711198 4.820896 5.014515 4.970342 4.786033 33 H 4.038455 5.139225 6.064690 6.009277 5.066501 34 H 1.079177 2.124750 3.390978 3.866558 3.389526 35 H 3.386990 2.133459 1.085219 2.169681 3.370458 36 H 3.943998 4.856323 4.844019 3.893363 2.680818 37 H 7.262558 8.460762 9.133940 8.766012 7.656203 38 H 8.974787 10.075854 10.551239 10.042965 8.984569 39 H 11.033679 12.027617 12.334355 11.736896 10.766965 40 H 9.877123 10.584395 10.405814 9.537269 8.792074 41 H 7.477817 8.271781 8.187988 7.327410 6.460656 42 H 4.063709 5.011431 5.099785 4.184249 2.939017 43 H 4.395956 5.620863 6.103186 5.460385 4.164923 21 22 23 24 25 21 C 0.000000 22 C 1.380225 0.000000 23 C 3.784861 2.419598 0.000000 24 C 3.522024 2.220175 1.397833 0.000000 25 C 4.796047 3.598172 2.547543 1.468014 0.000000 26 C 6.010459 4.719320 3.011774 2.500730 1.397178 27 C 7.205017 5.973160 4.392905 3.766478 2.413976 28 C 7.397023 6.315748 5.203007 4.253065 2.785265 29 C 6.454876 5.534887 4.956619 3.746843 2.414286 30 C 5.092364 4.154118 3.784285 2.471717 1.397916 31 C 8.775004 7.728046 6.605790 5.681092 4.213312 32 H 6.493449 7.732352 9.825942 9.944631 11.274392 33 H 4.644020 5.315297 6.714490 7.299643 8.749061 34 H 3.870529 4.583441 6.219689 6.559720 7.924872 35 H 6.000106 7.053452 9.130945 8.871190 9.900859 36 H 1.080614 2.084953 4.448921 3.860596 4.914488 37 H 4.827793 3.478534 1.077196 2.227838 2.931297 38 H 6.191055 4.831546 2.704729 2.735679 2.158688 39 H 8.137435 6.859311 5.045371 4.639825 3.394118 40 H 6.934148 6.174694 5.898709 4.612131 3.394926 41 H 4.461765 3.764196 4.055201 2.659209 2.141463 42 H 2.690031 3.883690 6.084168 5.897230 7.090288 43 H 2.824692 3.557197 5.283775 5.475858 6.797075 26 27 28 29 30 26 C 0.000000 27 C 1.382185 0.000000 28 C 2.403577 1.397468 0.000000 29 C 2.784697 2.422923 1.397960 0.000000 30 C 2.411842 2.784216 2.403189 1.381501 0.000000 31 C 3.708230 2.445212 1.428048 2.447207 3.708840 32 H 12.433713 13.669896 13.855807 12.831336 11.510476 33 H 9.619318 10.968808 11.509261 10.800009 9.427962 34 H 8.924517 10.201552 10.579951 9.758802 8.417823 35 H 11.140946 12.162581 12.076053 10.946876 9.806303 36 H 6.237848 7.306338 7.293497 6.203939 4.908268 37 H 2.876027 4.206240 5.250980 5.289532 4.302839 38 H 1.080374 2.124517 3.376304 3.864983 3.397702 39 H 2.141388 1.079919 2.150739 3.400390 3.864117 40 H 3.864748 3.400256 2.150994 1.080072 2.141404 41 H 3.386115 3.863854 3.386307 2.140492 1.079720 42 H 8.288246 9.436575 9.547715 8.533196 7.248819 43 H 7.799619 9.052626 9.415957 8.609915 7.284268 31 32 33 34 35 31 C 0.000000 32 H 15.207852 0.000000 33 H 12.928816 4.153570 0.000000 34 H 11.964318 4.994229 3.572080 0.000000 35 H 13.280462 5.614159 7.027092 4.251232 0.000000 36 H 8.608949 6.639789 5.408614 4.507399 5.821526 37 H 6.581287 10.686171 7.341757 6.964650 10.052447 38 H 4.567735 12.459298 9.360151 8.835095 11.415519 39 H 2.664615 14.568432 11.695919 11.010574 13.124770 40 H 2.667203 13.149468 11.415258 10.275601 11.068297 41 H 4.584696 10.739290 8.978296 7.870161 8.950802 42 H 10.869887 4.577122 3.827890 4.524860 6.133987 43 H 10.791525 5.146400 2.780894 4.434264 7.180137 36 37 38 39 40 36 H 0.000000 37 H 5.523246 0.000000 38 H 6.589919 2.204806 0.000000 39 H 8.304155 4.648186 2.447511 0.000000 40 H 6.526452 6.310848 4.945001 4.290606 0.000000 41 H 4.100049 4.783141 4.286676 4.943769 2.473745 42 H 2.673122 7.055219 8.455068 10.365387 8.872113 43 H 3.378780 6.106331 7.748912 9.869355 9.142152 41 42 43 41 H 0.000000 42 H 6.512705 0.000000 43 H 6.771137 1.779779 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356215 0.0584773 0.0557156 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.33622 -24.89598 -24.89274 -19.36295 -14.57405 Alpha occ. eigenvalues -- -14.51899 -14.50697 -14.49208 -14.47403 -10.42276 Alpha occ. eigenvalues -- -10.41172 -10.39470 -10.39089 -10.38779 -10.38699 Alpha occ. eigenvalues -- -10.37697 -10.37603 -10.37280 -10.36851 -10.36167 Alpha occ. eigenvalues -- -10.35575 -10.35484 -10.34764 -10.34547 -10.34424 Alpha occ. eigenvalues -- -10.34177 -10.33645 -10.32433 -10.31528 -10.29129 Alpha occ. eigenvalues -- -8.12260 -6.05909 -6.05559 -6.05371 -1.25639 Alpha occ. eigenvalues -- -1.24681 -1.11974 -1.10718 -1.03456 -0.94778 Alpha occ. eigenvalues -- -0.94086 -0.91813 -0.89854 -0.87833 -0.86753 Alpha occ. eigenvalues -- -0.86501 -0.83515 -0.80276 -0.80086 -0.77371 Alpha occ. eigenvalues -- -0.76438 -0.74623 -0.69634 -0.68661 -0.65958 Alpha occ. eigenvalues -- -0.65629 -0.64037 -0.63236 -0.62682 -0.61655 Alpha occ. eigenvalues -- -0.60318 -0.59207 -0.57428 -0.56845 -0.55430 Alpha occ. eigenvalues -- -0.54617 -0.53899 -0.52646 -0.51743 -0.51580 Alpha occ. eigenvalues -- -0.50021 -0.49084 -0.48580 -0.48139 -0.47805 Alpha occ. eigenvalues -- -0.47618 -0.46513 -0.46221 -0.45569 -0.45411 Alpha occ. eigenvalues -- -0.44554 -0.44227 -0.43802 -0.43346 -0.43116 Alpha occ. eigenvalues -- -0.42701 -0.40731 -0.40638 -0.39401 -0.39188 Alpha occ. eigenvalues -- -0.38950 -0.38409 -0.37842 -0.36636 -0.35870 Alpha occ. eigenvalues -- -0.35166 -0.34414 -0.34121 -0.33226 -0.32870 Alpha occ. eigenvalues -- -0.30898 -0.30061 -0.29604 -0.28463 -0.27454 Alpha occ. eigenvalues -- -0.26927 -0.24781 -0.19603 Alpha virt. eigenvalues -- -0.15404 -0.07071 -0.02184 -0.01130 0.00618 Alpha virt. eigenvalues -- 0.01148 0.01589 0.01990 0.03809 0.04102 Alpha virt. eigenvalues -- 0.06141 0.06972 0.08752 0.10672 0.10800 Alpha virt. eigenvalues -- 0.11350 0.12200 0.13230 0.14454 0.14702 Alpha virt. eigenvalues -- 0.15378 0.15776 0.16337 0.17324 0.17505 Alpha virt. eigenvalues -- 0.18139 0.18228 0.18321 0.18918 0.19831 Alpha virt. eigenvalues -- 0.20371 0.21064 0.21311 0.22570 0.22917 Alpha virt. eigenvalues -- 0.23736 0.24689 0.25404 0.26360 0.27707 Alpha virt. eigenvalues -- 0.28000 0.29220 0.30068 0.30754 0.31310 Alpha virt. eigenvalues -- 0.32760 0.33292 0.34841 0.35140 0.35728 Alpha virt. eigenvalues -- 0.36743 0.37734 0.39270 0.40552 0.40939 Alpha virt. eigenvalues -- 0.41996 0.44052 0.45138 0.45607 0.47069 Alpha virt. eigenvalues -- 0.47959 0.48908 0.49717 0.49828 0.50433 Alpha virt. eigenvalues -- 0.50747 0.51855 0.52524 0.53413 0.53575 Alpha virt. eigenvalues -- 0.53875 0.54560 0.55238 0.55455 0.56104 Alpha virt. eigenvalues -- 0.56339 0.56793 0.57396 0.58030 0.58137 Alpha virt. eigenvalues -- 0.58896 0.59695 0.60012 0.60223 0.60482 Alpha virt. eigenvalues -- 0.61394 0.61922 0.62573 0.62714 0.63059 Alpha virt. eigenvalues -- 0.64281 0.64656 0.65308 0.66422 0.66672 Alpha virt. eigenvalues -- 0.66823 0.67402 0.67513 0.68011 0.68975 Alpha virt. eigenvalues -- 0.70745 0.70769 0.71531 0.71808 0.72826 Alpha virt. eigenvalues -- 0.73009 0.73172 0.74014 0.75022 0.76255 Alpha virt. eigenvalues -- 0.76704 0.77193 0.77689 0.77920 0.78763 Alpha virt. eigenvalues -- 0.79164 0.79438 0.80020 0.80418 0.80999 Alpha virt. eigenvalues -- 0.82331 0.82797 0.83418 0.83750 0.84369 Alpha virt. eigenvalues -- 0.84656 0.85099 0.85994 0.86649 0.86990 Alpha virt. eigenvalues -- 0.87328 0.87978 0.88730 0.88840 0.89276 Alpha virt. eigenvalues -- 0.90297 0.90599 0.90833 0.92065 0.92885 Alpha virt. eigenvalues -- 0.93279 0.94282 0.94662 0.95451 0.96668 Alpha virt. eigenvalues -- 0.98181 0.99141 0.99384 1.00477 1.01697 Alpha virt. eigenvalues -- 1.01839 1.03102 1.04516 1.05500 1.06482 Alpha virt. eigenvalues -- 1.07918 1.10511 1.11150 1.11931 1.13464 Alpha virt. eigenvalues -- 1.13855 1.15684 1.16652 1.17025 1.18266 Alpha virt. eigenvalues -- 1.19671 1.21429 1.21882 1.22883 1.23236 Alpha virt. eigenvalues -- 1.24069 1.24783 1.25270 1.25694 1.27505 Alpha virt. eigenvalues -- 1.28162 1.29883 1.30284 1.30740 1.31345 Alpha virt. eigenvalues -- 1.32139 1.33563 1.35267 1.35811 1.36026 Alpha virt. eigenvalues -- 1.36455 1.36979 1.37300 1.37718 1.38629 Alpha virt. eigenvalues -- 1.39213 1.40593 1.41716 1.42594 1.43385 Alpha virt. eigenvalues -- 1.43980 1.44660 1.46231 1.47315 1.47634 Alpha virt. eigenvalues -- 1.47856 1.49271 1.50068 1.50357 1.50982 Alpha virt. eigenvalues -- 1.51871 1.53055 1.53764 1.54238 1.56554 Alpha virt. eigenvalues -- 1.58181 1.59340 1.61816 1.62982 1.63727 Alpha virt. eigenvalues -- 1.66784 1.67085 1.68710 1.70383 1.71892 Alpha virt. eigenvalues -- 1.73056 1.74525 1.75956 1.76224 1.77044 Alpha virt. eigenvalues -- 1.77827 1.78265 1.79097 1.79679 1.80784 Alpha virt. eigenvalues -- 1.82178 1.82392 1.83411 1.84394 1.84921 Alpha virt. eigenvalues -- 1.85605 1.87535 1.88346 1.88744 1.89005 Alpha virt. eigenvalues -- 1.89853 1.91018 1.91444 1.92008 1.92131 Alpha virt. eigenvalues -- 1.92797 1.93075 1.95059 1.95871 1.95924 Alpha virt. eigenvalues -- 1.96212 1.96705 1.97199 1.98547 1.99752 Alpha virt. eigenvalues -- 1.99936 2.00925 2.01931 2.03018 2.03323 Alpha virt. eigenvalues -- 2.04322 2.05436 2.05820 2.06596 2.07140 Alpha virt. eigenvalues -- 2.08083 2.09374 2.10326 2.10939 2.11204 Alpha virt. eigenvalues -- 2.12621 2.13683 2.15201 2.16602 2.16870 Alpha virt. eigenvalues -- 2.19128 2.19940 2.21575 2.22997 2.24213 Alpha virt. eigenvalues -- 2.24540 2.24936 2.26159 2.27116 2.27399 Alpha virt. eigenvalues -- 2.27921 2.30045 2.30085 2.30570 2.31400 Alpha virt. eigenvalues -- 2.32114 2.32500 2.34584 2.35725 2.36655 Alpha virt. eigenvalues -- 2.37492 2.38696 2.38812 2.39468 2.39887 Alpha virt. eigenvalues -- 2.41951 2.42947 2.43238 2.43843 2.44627 Alpha virt. eigenvalues -- 2.46567 2.46872 2.48061 2.48558 2.49256 Alpha virt. eigenvalues -- 2.49853 2.51018 2.51603 2.52682 2.52780 Alpha virt. eigenvalues -- 2.54357 2.55280 2.56789 2.58343 2.59267 Alpha virt. eigenvalues -- 2.59720 2.60284 2.61333 2.62612 2.63083 Alpha virt. eigenvalues -- 2.63327 2.64108 2.64380 2.65444 2.66071 Alpha virt. eigenvalues -- 2.66725 2.67433 2.69331 2.70045 2.70957 Alpha virt. eigenvalues -- 2.71770 2.73997 2.75856 2.76408 2.77639 Alpha virt. eigenvalues -- 2.79967 2.81851 2.82153 2.82625 2.82679 Alpha virt. eigenvalues -- 2.84153 2.87297 2.88695 2.90166 2.93492 Alpha virt. eigenvalues -- 2.94990 2.95902 2.96878 2.97882 3.03833 Alpha virt. eigenvalues -- 3.04691 3.06197 3.07110 3.09337 3.12187 Alpha virt. eigenvalues -- 3.14088 3.15778 3.17919 3.18163 3.20729 Alpha virt. eigenvalues -- 3.24826 3.25842 3.29840 3.32380 3.35256 Alpha virt. eigenvalues -- 3.38163 3.40660 3.41036 3.43630 3.44095 Alpha virt. eigenvalues -- 3.48258 3.50631 3.51008 3.56581 3.66692 Alpha virt. eigenvalues -- 3.80970 3.82425 3.92562 4.02461 4.04184 Alpha virt. eigenvalues -- 4.04682 4.09141 4.10673 4.11502 4.13132 Alpha virt. eigenvalues -- 4.14331 4.16259 4.17627 4.21527 4.23761 Alpha virt. eigenvalues -- 4.27538 4.32086 4.33012 4.38075 4.40077 Alpha virt. eigenvalues -- 4.40614 4.41671 4.45922 4.51216 4.60678 Alpha virt. eigenvalues -- 4.63732 4.69822 4.77070 4.88728 5.23060 Alpha virt. eigenvalues -- 5.51083 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.220646 -0.000000 -0.000003 0.021964 -0.000113 0.000000 2 F -0.000000 9.114038 0.000000 0.000000 -0.000000 0.000000 3 F -0.000003 0.000000 9.156940 0.000012 0.000001 -0.000000 4 O 0.021964 0.000000 0.000012 8.209676 0.287286 -0.000050 5 H -0.000113 -0.000000 0.000001 0.287286 0.387830 0.000006 6 N 0.000000 0.000000 -0.000000 -0.000050 0.000006 6.755717 7 N -0.000000 0.000000 0.000003 0.000145 0.000004 -0.067452 8 N -0.000021 -0.000000 -0.000610 -0.003520 -0.000167 -0.075323 9 N -0.077824 -0.000000 -0.000007 0.000246 0.000009 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000002 0.000023 0.000001 0.000002 0.453222 12 C 0.000002 -0.000000 -0.000016 0.003280 -0.000422 0.507916 13 C -0.000142 0.000000 -0.002498 -0.066680 0.008490 0.006056 14 C -0.002280 -0.000020 -0.002264 0.194578 -0.025080 -0.000092 15 C 0.000896 0.004482 -0.064697 -0.035810 -0.005598 -0.000238 16 C -0.000037 -0.042587 0.002013 -0.004593 0.004510 -0.000492 17 C -0.000011 0.273259 0.000156 0.000944 -0.000022 -0.000063 18 C 0.000001 -0.043340 0.001767 -0.000007 -0.000034 0.000000 19 C -0.000002 0.004110 -0.038864 -0.000084 0.000008 0.000004 20 C -0.000072 0.000045 0.238136 0.002655 0.000443 0.000029 21 C -0.074293 0.000000 -0.003077 -0.056064 -0.004052 -0.000002 22 C 0.273448 0.000000 0.000927 -0.007937 0.001466 0.000000 23 C 0.312790 0.000000 0.000000 0.000631 -0.000166 0.000000 24 C -0.067254 0.000000 -0.000000 0.000027 -0.000003 -0.000000 25 C 0.002369 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000138 -0.000000 0.000000 0.000000 0.000000 0.000000 27 C -0.000001 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 C -0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000014 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000151 -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 -0.042204 33 H 0.000026 0.000000 0.000000 0.005209 -0.000212 -0.030328 34 H -0.000074 -0.001122 -0.000016 0.007020 0.001090 0.000037 35 H -0.000000 0.000107 -0.000011 -0.000000 -0.000000 0.000000 36 H 0.004504 -0.000000 0.019267 0.002809 -0.000044 -0.000000 37 H -0.027868 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000026 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 0.000097 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000022 -0.000000 0.012579 0.003008 -0.000211 -0.000196 43 H 0.000928 -0.000000 0.000175 -0.001768 -0.000301 0.000088 7 8 9 10 11 12 1 S -0.000000 -0.000021 -0.077824 -0.000000 -0.000000 0.000002 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000002 -0.000000 3 F 0.000003 -0.000610 -0.000007 0.000000 0.000023 -0.000016 4 O 0.000145 -0.003520 0.000246 0.000000 0.000001 0.003280 5 H 0.000004 -0.000167 0.000009 0.000000 0.000002 -0.000422 6 N -0.067452 -0.075323 -0.000000 0.000000 0.453222 0.507916 7 N 6.786879 0.280078 -0.000000 0.000000 0.472509 -0.103516 8 N 0.280078 6.738604 0.000000 0.000000 -0.112505 0.375781 9 N -0.000000 0.000000 6.928380 -0.000000 0.000000 0.000000 10 N 0.000000 0.000000 -0.000000 6.702877 0.000000 0.000000 11 C 0.472509 -0.112505 0.000000 0.000000 4.678046 -0.118751 12 C -0.103516 0.375781 0.000000 0.000000 -0.118751 4.677368 13 C -0.051240 0.247495 -0.000027 0.000000 0.009045 -0.043633 14 C -0.002477 -0.044484 0.002857 -0.000000 -0.000100 -0.001013 15 C -0.000082 -0.011111 -0.000092 -0.000000 0.000603 -0.000147 16 C -0.001086 0.004166 -0.000000 0.000000 0.000533 0.003460 17 C 0.000147 -0.000205 -0.000000 0.000000 0.000355 0.000010 18 C -0.000140 0.000057 0.000000 0.000000 0.000001 0.000004 19 C 0.000112 -0.000269 -0.000001 0.000000 -0.000003 -0.000032 20 C 0.004640 -0.002824 -0.000024 0.000000 0.000060 -0.000025 21 C -0.000139 0.004949 -0.045844 0.000000 -0.000008 0.000387 22 C -0.000001 -0.000020 0.378460 0.000000 -0.000000 -0.000003 23 C -0.000000 -0.000000 -0.112087 -0.000000 -0.000000 -0.000000 24 C -0.000000 -0.000000 0.463099 -0.000000 -0.000000 -0.000000 25 C -0.000000 0.000000 -0.064026 0.000015 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.005332 -0.000097 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000126 -0.000014 -0.000000 0.000000 28 C -0.000000 -0.000000 -0.000006 -0.099084 0.000000 0.000000 29 C -0.000000 0.000000 0.000664 0.000032 0.000000 -0.000000 30 C -0.000000 0.000000 -0.010891 -0.000096 0.000000 0.000000 31 C 0.000000 0.000000 -0.000000 0.898594 0.000000 0.000000 32 H -0.048836 0.005629 -0.000000 0.000000 0.403355 0.005981 33 H 0.003390 -0.043698 -0.000000 0.000000 0.005327 0.391017 34 H -0.000053 0.000067 0.000000 0.000000 -0.000028 0.001104 35 H -0.000001 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000013 0.000074 0.000388 0.000000 -0.000000 -0.000005 37 H 0.000000 -0.000000 0.004156 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000022 -0.000001 0.000000 0.000000 39 H 0.000000 -0.000000 0.000001 0.000554 0.000000 -0.000000 40 H 0.000000 -0.000000 -0.000003 0.000533 -0.000000 0.000000 41 H -0.000000 0.000000 0.015972 -0.000000 0.000000 0.000000 42 H 0.004557 -0.028658 0.000002 0.000000 -0.000016 0.004184 43 H 0.002688 -0.035678 -0.000019 0.000000 -0.000235 -0.000692 13 14 15 16 17 18 1 S -0.000142 -0.002280 0.000896 -0.000037 -0.000011 0.000001 2 F 0.000000 -0.000020 0.004482 -0.042587 0.273259 -0.043340 3 F -0.002498 -0.002264 -0.064697 0.002013 0.000156 0.001767 4 O -0.066680 0.194578 -0.035810 -0.004593 0.000944 -0.000007 5 H 0.008490 -0.025080 -0.005598 0.004510 -0.000022 -0.000034 6 N 0.006056 -0.000092 -0.000238 -0.000492 -0.000063 0.000000 7 N -0.051240 -0.002477 -0.000082 -0.001086 0.000147 -0.000140 8 N 0.247495 -0.044484 -0.011111 0.004166 -0.000205 0.000057 9 N -0.000027 0.002857 -0.000092 -0.000000 -0.000000 0.000000 10 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 11 C 0.009045 -0.000100 0.000603 0.000533 0.000355 0.000001 12 C -0.043633 -0.001013 -0.000147 0.003460 0.000010 0.000004 13 C 4.986912 0.347212 -0.080920 -0.007943 -0.000001 -0.000065 14 C 0.347212 5.002006 0.221317 -0.045602 0.004872 -0.000385 15 C -0.080920 0.221317 5.296441 0.428416 -0.020072 -0.016467 16 C -0.007943 -0.045602 0.428416 5.204898 0.483470 -0.083046 17 C -0.000001 0.004872 -0.020072 0.483470 4.519192 0.502195 18 C -0.000065 -0.000385 -0.016467 -0.083046 0.502195 5.056978 19 C 0.000950 0.008981 -0.071551 -0.064100 -0.018456 0.472517 20 C 0.002598 -0.042721 0.476463 -0.041480 -0.026882 -0.053695 21 C -0.075495 0.366198 -0.069709 0.001605 0.000083 -0.000157 22 C -0.000964 -0.024979 0.001495 0.000161 -0.000006 -0.000003 23 C -0.000001 0.000049 0.000008 -0.000001 -0.000000 -0.000000 24 C 0.000004 -0.000162 0.000004 0.000000 0.000000 -0.000000 25 C 0.000000 0.000002 -0.000000 -0.000000 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 28 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 29 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 30 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 31 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 32 H -0.000143 0.000002 0.000003 0.000009 0.000006 0.000004 33 H 0.001866 -0.000453 0.000159 0.000092 -0.000000 0.000000 34 H -0.000763 -0.009941 -0.047188 0.355700 -0.014092 0.006649 35 H 0.000001 0.000013 0.000610 0.005894 -0.044552 0.362017 36 H -0.001837 -0.024092 -0.009930 -0.000231 0.000010 -0.000015 37 H -0.000000 -0.000002 0.000000 -0.000000 0.000000 -0.000000 38 H 0.000000 -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 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.371453 -0.027963 -0.006940 -0.000011 0.000013 -0.000011 43 H 0.382627 -0.038937 0.006179 0.000037 -0.000001 -0.000000 19 20 21 22 23 24 1 S -0.000002 -0.000072 -0.074293 0.273448 0.312790 -0.067254 2 F 0.004110 0.000045 0.000000 0.000000 0.000000 0.000000 3 F -0.038864 0.238136 -0.003077 0.000927 0.000000 -0.000000 4 O -0.000084 0.002655 -0.056064 -0.007937 0.000631 0.000027 5 H 0.000008 0.000443 -0.004052 0.001466 -0.000166 -0.000003 6 N 0.000004 0.000029 -0.000002 0.000000 0.000000 -0.000000 7 N 0.000112 0.004640 -0.000139 -0.000001 -0.000000 -0.000000 8 N -0.000269 -0.002824 0.004949 -0.000020 -0.000000 -0.000000 9 N -0.000001 -0.000024 -0.045844 0.378460 -0.112087 0.463099 10 N 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C -0.000003 0.000060 -0.000008 -0.000000 -0.000000 -0.000000 12 C -0.000032 -0.000025 0.000387 -0.000003 -0.000000 -0.000000 13 C 0.000950 0.002598 -0.075495 -0.000964 -0.000001 0.000004 14 C 0.008981 -0.042721 0.366198 -0.024979 0.000049 -0.000162 15 C -0.071551 0.476463 -0.069709 0.001495 0.000008 0.000004 16 C -0.064100 -0.041480 0.001605 0.000161 -0.000001 0.000000 17 C -0.018456 -0.026882 0.000083 -0.000006 -0.000000 0.000000 18 C 0.472517 -0.053695 -0.000157 -0.000003 -0.000000 -0.000000 19 C 5.331579 0.576779 0.001459 -0.000016 0.000000 0.000000 20 C 0.576779 4.568733 -0.001635 0.000279 0.000000 0.000001 21 C 0.001459 -0.001635 5.198655 0.449890 0.005282 0.004489 22 C -0.000016 0.000279 0.449890 5.007494 -0.057220 -0.062247 23 C 0.000000 0.000000 0.005282 -0.057220 5.427820 0.455336 24 C 0.000000 0.000001 0.004489 -0.062247 0.455336 4.695501 25 C 0.000000 0.000000 -0.000226 0.012288 -0.069444 0.329960 26 C -0.000000 0.000000 0.000004 -0.000065 -0.017664 -0.044455 27 C -0.000000 -0.000000 -0.000000 0.000002 0.000139 0.006513 28 C 0.000000 0.000000 0.000000 0.000001 -0.000003 0.000825 29 C -0.000000 -0.000000 -0.000000 -0.000016 -0.000226 0.006958 30 C -0.000000 -0.000000 -0.000022 -0.000104 0.011853 -0.039266 31 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000001 32 H 0.000001 0.000001 -0.000000 -0.000000 -0.000000 0.000000 33 H -0.000000 -0.000010 0.000048 0.000000 0.000000 -0.000000 34 H -0.000085 0.003642 0.000601 -0.000016 -0.000000 -0.000000 35 H -0.032207 0.003094 0.000003 -0.000000 0.000000 0.000000 36 H 0.000195 0.000343 0.345831 -0.024753 0.000053 0.000468 37 H 0.000000 0.000000 -0.000090 0.002482 0.359599 -0.005636 38 H -0.000000 0.000000 0.000000 -0.000002 0.004555 -0.011805 39 H 0.000000 -0.000000 0.000000 -0.000000 0.000006 -0.000186 40 H -0.000000 0.000000 -0.000000 0.000000 0.000001 -0.000181 41 H -0.000000 -0.000000 -0.000043 -0.000281 0.000593 -0.012569 42 H 0.000141 0.001829 -0.000670 0.000149 0.000000 0.000000 43 H -0.000001 -0.000012 -0.002052 0.000982 -0.000001 -0.000001 25 26 27 28 29 30 1 S 0.002369 0.000138 -0.000001 -0.000001 0.000014 0.000151 2 F 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 5 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 6 N 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 7 N -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 8 N 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 9 N -0.064026 0.005332 -0.000126 -0.000006 0.000664 -0.010891 10 N 0.000015 -0.000097 -0.000014 -0.099084 0.000032 -0.000096 11 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 12 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 13 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 14 C 0.000002 -0.000000 0.000000 -0.000000 0.000000 -0.000000 15 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 16 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 18 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 19 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 21 C -0.000226 0.000004 -0.000000 0.000000 -0.000000 -0.000022 22 C 0.012288 -0.000065 0.000002 0.000001 -0.000016 -0.000104 23 C -0.069444 -0.017664 0.000139 -0.000003 -0.000226 0.011853 24 C 0.329960 -0.044455 0.006513 0.000825 0.006958 -0.039266 25 C 4.845227 0.538385 -0.025905 -0.023032 -0.028774 0.496038 26 C 0.538385 4.929127 0.512578 -0.037888 -0.047607 -0.066815 27 C -0.025905 0.512578 4.822242 0.537676 -0.030577 -0.046324 28 C -0.023032 -0.037888 0.537676 4.902447 0.531421 -0.035242 29 C -0.028774 -0.047607 -0.030577 0.531421 4.845596 0.494344 30 C 0.496038 -0.066815 -0.046324 -0.035242 0.494344 4.950479 31 C 0.001337 0.005289 -0.039437 0.242278 -0.039845 0.004906 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 34 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000014 0.000000 -0.000000 0.000000 0.000000 -0.000006 37 H -0.005879 0.002536 0.000104 0.000001 0.000002 -0.000197 38 H -0.036706 0.371543 -0.030202 0.003623 0.000534 0.004619 39 H 0.002966 -0.028275 0.378284 -0.039237 0.004104 0.000577 40 H 0.003121 0.000517 0.004180 -0.040271 0.379106 -0.028342 41 H -0.040056 0.004663 0.000467 0.003746 -0.033203 0.376541 42 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 43 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 31 32 33 34 35 36 1 S -0.000000 -0.000000 0.000026 -0.000074 -0.000000 0.004504 2 F 0.000000 -0.000000 0.000000 -0.001122 0.000107 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000016 -0.000011 0.019267 4 O 0.000000 0.000000 0.005209 0.007020 -0.000000 0.002809 5 H 0.000000 0.000000 -0.000212 0.001090 -0.000000 -0.000044 6 N 0.000000 -0.042204 -0.030328 0.000037 0.000000 -0.000000 7 N 0.000000 -0.048836 0.003390 -0.000053 -0.000001 -0.000013 8 N 0.000000 0.005629 -0.043698 0.000067 -0.000000 0.000074 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000388 10 N 0.898594 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.403355 0.005327 -0.000028 0.000000 -0.000000 12 C 0.000000 0.005981 0.391017 0.001104 -0.000000 -0.000005 13 C 0.000000 -0.000143 0.001866 -0.000763 0.000001 -0.001837 14 C 0.000000 0.000002 -0.000453 -0.009941 0.000013 -0.024092 15 C -0.000000 0.000003 0.000159 -0.047188 0.000610 -0.009930 16 C -0.000000 0.000009 0.000092 0.355700 0.005894 -0.000231 17 C -0.000000 0.000006 -0.000000 -0.014092 -0.044552 0.000010 18 C -0.000000 0.000004 0.000000 0.006649 0.362017 -0.000015 19 C 0.000000 0.000001 -0.000000 -0.000085 -0.032207 0.000195 20 C 0.000000 0.000001 -0.000010 0.003642 0.003094 0.000343 21 C 0.000000 -0.000000 0.000048 0.000601 0.000003 0.345831 22 C 0.000000 -0.000000 0.000000 -0.000016 -0.000000 -0.024753 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000053 24 C 0.000001 0.000000 -0.000000 -0.000000 0.000000 0.000468 25 C 0.001337 0.000000 -0.000000 -0.000000 0.000000 -0.000014 26 C 0.005289 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.039437 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.242278 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.039845 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004906 -0.000000 -0.000000 0.000000 -0.000000 -0.000006 31 C 4.678501 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.533527 -0.000124 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000124 0.501887 0.000123 0.000000 -0.000001 34 H -0.000000 0.000000 0.000123 0.564538 -0.000153 -0.000025 35 H 0.000000 0.000000 0.000000 -0.000153 0.580180 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000025 0.000000 0.490414 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000220 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.006154 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.006306 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000195 -0.000000 -0.000000 0.000000 -0.000000 0.000084 42 H 0.000000 -0.000020 -0.000090 -0.000001 -0.000000 0.000697 43 H -0.000000 0.000006 0.001153 -0.000007 -0.000000 0.000048 37 38 39 40 41 42 1 S -0.027868 0.000026 -0.000000 -0.000000 0.000097 -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 0.012579 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.003008 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000211 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000196 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004557 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.028658 9 N 0.004156 0.000022 0.000001 -0.000003 0.015972 0.000002 10 N 0.000000 -0.000001 0.000554 0.000533 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000016 12 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.004184 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.371453 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.027963 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.006940 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000011 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000013 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000011 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000141 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001829 21 C -0.000090 0.000000 0.000000 -0.000000 -0.000043 -0.000670 22 C 0.002482 -0.000002 -0.000000 0.000000 -0.000281 0.000149 23 C 0.359599 0.004555 0.000006 0.000001 0.000593 0.000000 24 C -0.005636 -0.011805 -0.000186 -0.000181 -0.012569 0.000000 25 C -0.005879 -0.036706 0.002966 0.003121 -0.040056 0.000000 26 C 0.002536 0.371543 -0.028275 0.000517 0.004663 0.000000 27 C 0.000104 -0.030202 0.378284 0.004180 0.000467 -0.000000 28 C 0.000001 0.003623 -0.039237 -0.040271 0.003746 0.000000 29 C 0.000002 0.000534 0.004104 0.379106 -0.033203 -0.000000 30 C -0.000197 0.004619 0.000577 -0.028342 0.376541 -0.000000 31 C 0.000000 -0.000220 -0.006154 -0.006306 -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 -0.000090 34 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000001 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000084 0.000697 37 H 0.463388 0.002531 -0.000002 0.000000 -0.000009 0.000000 38 H 0.002531 0.559484 -0.004772 0.000015 -0.000134 0.000000 39 H -0.000002 -0.004772 0.539691 -0.000133 0.000015 0.000000 40 H 0.000000 0.000015 -0.000133 0.539700 -0.004623 0.000000 41 H -0.000009 -0.000134 0.000015 -0.004623 0.537924 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.506010 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.017539 43 1 S 0.000928 2 F -0.000000 3 F 0.000175 4 O -0.001768 5 H -0.000301 6 N 0.000088 7 N 0.002688 8 N -0.035678 9 N -0.000019 10 N 0.000000 11 C -0.000235 12 C -0.000692 13 C 0.382627 14 C -0.038937 15 C 0.006179 16 C 0.000037 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C -0.000012 21 C -0.002052 22 C 0.000982 23 C -0.000001 24 C -0.000001 25 C 0.000000 26 C 0.000000 27 C 0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C -0.000000 32 H 0.000006 33 H 0.001153 34 H -0.000007 35 H -0.000000 36 H 0.000048 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.017539 43 H 0.526787 Mulliken charges: 1 1 S 0.412016 2 F -0.308969 3 F -0.319934 4 O -0.562977 5 H 0.345277 6 N -0.506634 7 N -0.280116 8 N -0.297810 9 N -0.488609 10 N -0.503314 11 C 0.208568 12 C 0.297760 13 C -0.032356 14 C 0.144962 15 C 0.003475 16 C -0.203756 17 C 0.339651 18 C -0.204826 19 C -0.171163 20 C 0.289611 21 C -0.045908 22 C 0.049109 23 C -0.321904 24 C 0.280577 25 C 0.062353 26 C -0.127247 27 C -0.089600 28 C 0.052746 29 C -0.082528 30 C -0.112205 31 C 0.261250 32 H 0.142805 33 H 0.164618 34 H 0.132991 35 H 0.125005 36 H 0.195783 37 H 0.204881 38 H 0.136888 39 H 0.152559 40 H 0.152687 41 H 0.151011 42 H 0.177726 43 H 0.175547 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.412016 2 F -0.308969 3 F -0.319934 4 O -0.217700 6 N -0.506634 7 N -0.280116 8 N -0.297810 9 N -0.488609 10 N -0.503314 11 C 0.351373 12 C 0.462378 13 C 0.320917 14 C 0.144962 15 C 0.003475 16 C -0.070765 17 C 0.339651 18 C -0.079821 19 C -0.171163 20 C 0.289611 21 C 0.149874 22 C 0.049109 23 C -0.117023 24 C 0.280577 25 C 0.062353 26 C 0.009642 27 C 0.062960 28 C 0.052746 29 C 0.070159 30 C 0.038806 31 C 0.261250 Electronic spatial extent (au): = 101763.1555 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6242 Y= -9.4268 Z= 6.7569 Tot= 11.6151 Quadrupole moment (field-independent basis, Debye-Ang): XX= -179.5420 YY= -316.0352 ZZ= -172.2496 XY= -8.0473 XZ= 39.6804 YZ= -32.5431 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 43.0669 YY= -93.4262 ZZ= 50.3594 XY= -8.0473 XZ= 39.6804 YZ= -32.5431 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1129.4469 YYY= -5647.3961 ZZZ= -4976.5864 XYY= -537.1725 XXY= -1384.0308 XXZ= -1141.7800 XZZ= 79.9348 YZZ= -2212.7407 YYZ= -2002.1578 XYZ= 206.3316 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7477.3455 YYYY= -80794.8399 ZZZZ= -107036.9181 XXXY= -8286.1399 XXXZ= -5369.2023 YYYX= -10393.7551 YYYZ= -37585.4613 ZZZX= -707.1339 ZZZY= -49951.1615 XXYY= -12315.4288 XXZZ= -12349.0395 YYZZ= -34734.6733 XXYZ= -8952.9622 YYXZ= -874.5145 ZZXY= 171.6068 N-N= 2.822735726831D+03 E-N=-9.753975852517D+03 KE= 1.743625195794D+03 Make no judgements where you have no compassion. -- Anne McCaffrey Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Fri Jun 2 09:11:39 2023. Job cpu time: 1 days 18 hours 6 minutes 43.5 seconds. Elapsed time: 0 days 10 hours 32 minutes 31.4 seconds. File lengths (MBytes): RWF= 268 Int= 0 D2E= 0 Chk= 26 Scr= 1